Nos tutelles

CNRS

Rechercher





Accueil > Publications

Résultats de la recherche
Votre recherche ( Equipe = "Theosim") retourne 1445 publications
Références
Article dans revue avec comité de lecture
1. Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character.
Braida, B.; Galembeck, S.; Hiberty, P. C.
J. Chem. Theory Comput. 13:3228−3235 (2017)
2. Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography.
Coquelle, N.; Lévy, B.; Ridard, J.; Demachy, I.; Weik, M.; et_al
Nat. Chem. NA:NA (2017)
 
3. On the accuracy of population analyses based on fitted densitie.
de la Lande, Aurélien; Clavaguéra, Carine; Köster, Andreas M
J. Mol. Mod. 23:99−111 (2017)
 
4. Tuning the Stability of Pd(IV) Intermediates Using a Redox Non-innocent Ligand Combined with an Organolanthanide Fragment.
Goudy, Violaine; Jaoul, Arnaud; Cordier, Marie; Clavaguéra, Carine; Nocton, Grégory
J. Am. Chem. Soc. 139:10633−10636 (2017)
  
5. Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.
Jaoul, Arnaud; Nocton, Grégory; Clavaguéra, Carine
ChemPhysChem sous presse:− (2017)
  
6. Analysis of the non-Markovianity for electron transfer reactions in an oligothiophene-fullerene heterojunctio,.
Mangaud, Etienne; Meier, Christoph; Desouter-Lecomte, Michele
Chem. Phys. 494:90−102 (2017)
 
7. pi-Stacking interactions in YFP, quantum mechanics and force field evaluations in the S0 and S1 states.
Merabti, K.; Azizi, S.; Ridard, J.; Lévy, B.; Demachy, I.
Chem. Phys. 493:157−165 (2017)
 
8. The parameter uncertainty inflation fallacy.
Pernot, P.
J. Chem. Phys. 147:104102 (2017)
 
9. Comment on “Calculating the Confidence and Prediction Limits of a Rate Constant at a Given Temperature from an Arrhenius Equation Using Excel”.
Pernot, P.
J. Chem. Edu. NA:NA (2017)
 
10. A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy.
Pernot, P.; Cailliez, F.
AIChE J. 63:4642–4665 (2017)
 
11. Towards laser control of open quantum systems : memory effects.
Puthumpally-Joseph,R.;Atabek,O.;Mangaud,E.;Desouter-Lecomte,M.;Sugny,D.
Mol. Phys. 115:1944−1954 (2017)
 
12. The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu2, Ag2 and Au2.
Radenkovic, S.; Danovich, D.; Shaik, S.; Hiberty, P. C.; Braida, B.
Comput. Theoret. Chem. 1116:195−201 (2017)
13. To hybridize or not to hybridize? This is the dilemma.
Shaik, S.; Danovich, D.; Hiberty, P. C.
Comput. Theoret. Chem. 1116:242−249 (2017)
14. When does a functional correctly describe both the structure and the energy of the transition state?.
Su, N.Q.; Pernot, P.; Xu, X.; Savin, A.
J. Mol. Simul. 23:65 (2017)
 
15. Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutions.
Wang, F.; Archirel, P.; Muroya, Y.; Yamashita, S.; Pernot, P.; Yin, C.; El Omar, A. K.; Schmidhammer, U.; Teuler, J.; Mostafavi, M.
Phys. Chem. Chem. Phys. 19:23068−23077 (2017)
 
16. Observation and Simulation of Transient Anion Oligomers (LiClO4)-(n = 1-4) in Diethyl Carbonate LiClO4 Solutions.
Wang, F.; Pernot, P.; Archirel, P.; Schmidhammer, U.; Ortiz, D.: Le Caër, S.; Mostafavi, M.
J. Phys. Chem. B 121:7464−7472 (2017)
 
17. Ultra-fast charge migration competes with proton transfer in the early chemistry of H2O°+.
Wang, Furong; Schmidhammer, Uli; de la Lande, Aurélien; Mostafavi, Mehran
Phys. Chem. Phys. Chem 19:2894−2899 (2017)
 
18. Divalent Thulium Triflate: A Structural and Spectroscopic Study.
Xémard, Mathieu; Jaoul, Arnaud; Cordier, Marie; Molton, Florian; Cador, Olivier; Le Guennic, Boris; Duboc, Carole; Maury, Olivier; Clavaguéra, Carine; Nocton, Grégory
Angew. Chem. Int. Ed. 56:4266–4271 (2017)
 
19. On the role of charge transfer in halogen bonding.
Řezáč, Jan; de la Lande, Aurélien
Phys. Chem. Chem. Phys. 19:791−803 (2017)
 
20. Redox Properties of the Chini Clusters [Pt3(CO)6]n2- in Solution: A Hybrid DFT Study. Application to their Oxidation by O2.
Archirel, P.
J. Phys. Chem. C 120:8343–8353 (2016)
 
21. Radical Cations of the Monomer and van der Waals Dimer of a Methionine Residue as Prototypes of (2 Center - 3 Electron) SN and SS bonds. Molecular Simulations of their Absorption Spectra in Water.
Archirel, P.; Bergès, J.; Houée-Lévin, Ch.
J. Phys. Chem. B 120:9875−9886 (2016)
 
22. Energetics of photoinduced charge migration within the tryptophan tetrad of an animal (6-4) photolyase.
Cailliez, Fabien; Müller, Pavel; Firmino, Thiago; Pernot, Pascal; de la Lande, Aurélien
J. Am. Chem. Soc. 138:1904−1915 (2016)
 
23. On the Use of Benchmarks for Multiple Properties.
Civalleri, B.; Dovesi, R.; Pernot, P.; Presti, D; Savin, A.
Computation 4:20−25 (2016)
 
24. Molecular Isomer Identification of Titan’s Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation.
Cunha de Miranda, B.; Garcia, G.A.; Gaie-Levrel, F.; Mahjoub, A.; Gautier, Th.; Fleury, B.; Nahon, L.;Pernot, P.; Carrasco, N.
J. Phys. Chem. A 120:6529−6540 (2016)
 
25. Structure of the Cobalt Protoporphyrin Chloride and its Dimer, Observation and DFT Modeling.
de la Lande, Aurélien; Minh, Ha-Thi; Chen, Shufeng; Soep, Benoit; Shafizadeh, Niloufar
Phys. Chem. Chem. Phys. 18:16700−16708 (2016)
 
26. Quantum effects in ultrafast electron transfers within cryptochromes.
Firmino, Thiago; Mangaud, Etienne; Cailliez, Fabien; Devolder, Adrien; Mendive-Tapia, David; Gatti, Fabien; Desouter-Lecomte, Michèle; de la Lande, Aurélien
Phys. Chem. Chem. Phys. 18:21442−21457 (2016)
  
27. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level.
gillet, natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus
J. Chem. Theory Comput. 12:4793−4805 (2016)
 
28. QM/MM study of L-lactate oxidation by flavocytochrome b2.
Gillet, Natacha; Ruiz-Pernia, J. J.; de la Lande, Aurélien; Lévy, Bernard; Lederer, Florence;Demachy, Isabelle; Moliner, Vincent.
Phys. Chem. Chem. Phys. 18:15609−15618 (2016)
 
29. Addendum to ‘‘More insight in multiple bonding with valence bond theory” [Comput. Theor. Chem. 1053 (2015) 180–188].
Hendrickx, K.; Braida, B.; Bultinck, P.; Hiberty, P. C.
Comput. Theoret. Chem. 1079:70 (2016)
 
30. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses.
Hoang Man, Viet; Van-Oanh, Nguyen-Thi; Derreumaux, Philippe;Li, Mai Suan; Roland, Christopher; Sagui, Celeste; Nguyen, Phuong H.
Phys. Chem. Chem. Phys. 18:11951 (2016)
  
31. Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.
Lauvergnat, David; Luis, Josep Maria; Kirtman, Bernard;Reis, Heribert; Nauts, André
J. Chem. Phys. 144:084116 (2016)
  
32. Identification of Transient Radical Anions (LiClO4)n (n = 1-3) in THF Solutions: Experimental and Theoretical Investigation on Electron Localization in Oligomers.
Ma, J.; Archirel, P.; Pernot, P.; Schmidhammer, U.; Le Caër, S.; Mostafavi, M.
J. Phys. Chem. B 120:773−784 (2016)
 
33. Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes.
Sarka, János; Lauvergnat, David; Brites, Vincent; Császár, Attila G.; Léonard, Céline
Phys. Chem. Chem. Phys. 18:17678−17690 (2016)
  
34. A Response to the Comment by G. Frenking and M. Hermann on « The Quadruple Bonding in C2 reproduces the Properties of the Molecule », .
Shaik, S; Danovich, D; Braida, B; Hiberty, PC
Chem. Eur. J. 22:18977−18980 (2016)
 
35. The Quadrupole Bonding in C2 Reproduces the Properties of the Molecule.
Shaik, S; Danovich, D; Braida, B; Hiberty, PC
Chem. Eur. J. 22:4116−4128 (2016)
 
36. Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane.
Zhao, Zhiqiang; Chen, Jun; Zhang, Zhaojun;Zhang, Dong H.; Lauvergnat, David; Gatti, Fabien
J. Chem. Phys. 144:204302 (2016)
  
37. Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations.
Artola, Pierre-Arnaud; Rousseau, Bernard
J. Chem. Phys. 143:174503 (2015)
  
38. Unexpected Ultrafast Silver Ion Reduction: Dynamics Driven by the Solvent Structure.
Balcerzyk, A.; Schmidhammer, U.; Horne, G.; Wang, F.; Ma, J.; Pimblott, S. M.; de la Lande, A.; Mostafavi, M.
J. Phys. Chem. B 119:10096–10101 (2015)
 
39. Optimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode.
Chenel, A.; Meier, C.; Dive, G.; Desouter-Lecomte, M.
J. Chem. Phys. 142:024307 (2015)
 
40. Electrons-induced growth mechanism of conducting polymers: a coupled experimental and computational investigation.
Coletta, C.; Cui, Z.; Archirel, P.; Pernot, P.; Marignier, J.-L.; Remita, S.
J. Phys. Chem. B 119:5282−5298 (2015)
 
41. Progress and Challenges in Simulating and Understanding Electron Transfer in Proteins.
de la Lande, Aurélien; Gillet, Natacha; Chen, Shufeng; Salahub, Dennis R.
Arch. Biochem. Biophys. 582:28−41 (2015)
 
42. Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs.
Galliero, Guillaume; Bataller, Henri; Croccolo, Fabrizio; Vermorel, Romain; Artola, Pierre-Arnaud; Rousseau, Bernard; Vesovic, Velisa; Bou-Ali, Mounir; Ortiz de Zarate, Jose M.; Xu, Shenghua; Zhang, Ke; Montel, Francois
Microgravity Sci. Technol. 28:79−86 (2015)
  
43. More Insight in Multiple Bonding with Valence Bond Theory.
Hendrickx, K.; Braida, B.; Bultinck, P.; Hiberty, P. C.
Comput. Theor. Chem. 1053:180−188 (2015)
 
44. Comment on “Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms”. A reply to a criticism.
Hiberty, Philippe C.; Danovich, D.; Shaik, S.
Chem. Educ. Res. Pract. 16:689−693 (2015)
  
45. Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly ( vinylidene fluoride ).
Lachet, V.; Teuler, J.-M.; Rousseau, B.
J. Phys. Chem. A 119:140−151 (2015)
 
46. Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds.
Mangaud, E.; de la Lande, A.; Meier, C.; Desouter-Lecomte, M.
Phys. Chem. Chem. Phys. 17:30889−30903 (2015)
 
47. Electron Transfer, Decoherence, and Protein Dynamics: Insights from Atomistic Simulations.
Narth, C.; Gillet, N.; Cailliez, F.; Lévy, B.; de la Lande, A.
Acc. Chem. Res. 48:1090−1097 (2015)
  
48. Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry.
Pernot, P.; Civalleri, B.; Presti, D.; Savin, A.
J. Phys. Chem. A 119:5288−5304 (2015)
 
49. Dissociative recombination exalts molecular growth in N2/CH4 plasmas.
Pernot, P.; Peng, Z.; Plessis, S.; Carrasco, N.
EPJ Web of Conference 84:06003 (2015)
 
50. Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend.
Perveaux, Aurelie; Castro, Pedro J; Lauvergnat, David; Reguero, Mar; Lasorne, Benjamin
J. Phys. Chem. Lett. 6:1316−1320 (2015)
  
51. Robust, Basis-Set Independent Method for the Evaluation of Charge- Transfer Energy in Noncovalent Complexes.
Rezac, H.; de la Lande, A.
J. Chem. Theor. Comput. 11:528−537 (2015)
 
52. Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide.
Richter, Falk; Thaunay, F.; Lauvergnat, David; Carbonnière, Philippe
J. Phys. Chem. A 119:11719–11728 (2015)
  
53. QM/MM Calculations with deMon2k.
Salahub, D.R.; Noskov, S.Y.; Lev, B.; Zhang, R.; Ngo, V.; Goursot, A.; Calaminici, P.; Köster, A.M.; Alvarez-Ibarra, A.; Mejía-Rodríguez, D.; Řezáč, J.; Cailliez, F.; de la Lande, A.
Molecules 20:4780−4812 (2015)
 
54. A test of optimal laser impulsion for controlling population within the Ns = 1, Nr =5 polyad of 12C2H2.
Santos, L.; Iacobellis, N.; Herman, M.; Perry, D; Desouter-Lecomte, M.; Vaeck,N.
Mol. Phys. 113:4000−4006 (2015)
 
55. Simulation of the elementary evolution operator with the motional states of an ion in an anharmonic trap.
Santos, L.; Justum, Y.; Vaeck, N.; Desouter-Lecomte, M.
J. Chem. Phys. 142:134304 (2015)
 
56. Influence of high pressures on CH4, CO2 and H2S solubility in polyethylene: Experimental and molecular simulation approaches for pure gas and gas mixtures. Modelling of the sorption isotherms.
Sarrasin, F.; Memari, P.; Klopffer, M.H.; Lachet, V.; Taravel Condat, C.; Rousseau, B.; Espuche, E.
J. Membr. Sci. 490:380−388 (2015)
  
57. 156) Response to the Comment of J. Grunenberg on « The Nature of the Fourth Bond in The Ground State of C2 : the Quadruple Bond Conendrum ».
Shaik, Sason; Danovich, D.; Hiberty, Philippe C.
Chem. Eur. J. 21:17127−17128 (2015)
58. Photodissociation of the carbon monoxide dication in the 3Σ− manifold: Quantum control simulation towards the C2+ + O channel.
Vranckx, S.; Loreau, J.; Vaeck, N.; Meier, C.; Desouter-Lecomte, M.
J. Chem. Phys. 143:164309 (2015)
 
59. Molecular simulation of the thermodynamics, structural and transport properties of the liquid binary mixture methane + nitrogen.
Betaouaf, F. ; Cailliez, F. ; Rousseau, B. ; Ould-Kaddour, F.
J. Mol. Liq. 200:298−304 (2014)
 
60. A Valence Bond Model for Electron-Rich Hypervalent Species: Application to SFn (n=1, 2, 4), PF5 , and ClF3.
Braida, Benoit; Ribeyre, Tristan; Hiberty, Philippe C
Chem. Eur. J. 20:9643−9 (2014)
  
61. Selective recognition of fluoride anion in water by a copper(II) center embedded in a hydrophobic cavity.
Brugnara, Andrea; Topić, Filip; Rissanen, Kari; de la Lande, Aurélien; Colasson, Benoit, ; Reinaud, Olivia
Chem. Sci. 5:3897−3904 (2014)
 
62. Calibration of forcefields for molecular simulation: sequential design of computer experiments for building cost-efficient kriging metamodels.
Cailliez, F.; Bourasseau, A.; Pernot, P.
J. Comput. Chem. 35:130−149 (2014)
 
63. ATP Binding and Aspartate Protonation Enhance Photoinduced Electron Transfer in Plant Cryptochrome.
Cailliez, Fabien; Müller, Pavel; Gallois, Michaël, de la Lande, Aurélien
JACS 136:12974−12986 (2014)
 
64. Exciton dissociation at donor-acceptor heterojunctions: Dynamics using the collective effective mode representation of the spin-boson model .
Chenel, A.; Mangaud, E.; Burghardt, I.; Meier, C.; Desouter-Lecomte, M.
J. Chem. Phys. 140:044104 (2014)
 
65. The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum.
Danovich, David; Hiberty, Philippe C; Wu, Wei; Rzepa, Henry S; Shaik, Sason
Chem. Eur. J. 20:6220−32 (2014)
  
66. Nitrogen incorporation in Titan's tholins inferred by high resolution orbitrap mass spectrometry and gas chromatography-mass spectrometry.
Gautier, Th.; Carrasco, N.; Schmitz-Afonso, I.; Touboul, D.; Szopa, C.; Buch, A.; Pernot, P.
Earth Planet. Sci. Lett. 404:33−42 (2014)
 
67. Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB.
Gillet, Natacha; Lévy, Bernard; Moliner, Vicent; Demachy, Isabelle; de la Lande, Aurélien
J. Chem. Theor. Comput. 10:5036−5046 (2014)
 
68. A generalised vibronic-coupling Hamiltonian model for benzopyran.
Joubert-Doriol, Loic; Lasorne, Benjamin; Lauvergnat, David; Meyer, Hans Dieter; Gatti, Fabien
J. Chem. Phys. 140:044301 (2014)
 
69. Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene.
Lasorne, Benjamin; Jornet-Somoza, Joaquim; Meyer, Hans-Dieter; Lauvergnat, David; Robb, Michael a; Gatti, Fabien
Spectrochim. Acta, Part A 119:52−58 (2014)
  
70. Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality.
Lauvergnat, David; Nauts, Andre
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 119:18−25 (2014)
  
71. Reactivity of the Strongest Oxidizing Species in Aqueous Solutions: The Short-Lived Radical Cation H2O•+.
Ma, J.; Schmidhammer, U.; Pernot, P.; Mostafavi, M.
J. Phys. Chem. Lett. 5:258−261 (2014)
 
72. Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates.
Mai, Zhaohuan; Couallier, Estelle; Rakib, Mohammed; Rousseau, Bernard
J. Chem. Phys. 140:204902−1−204902−12 (2014)
 
73. On the nature of blueshifting hydrogen bonds.
Mo, Yirong; Wang, Changwei; Guan, Liangyu; Braida, Benoit; Hiberty, Philippe C; Wu, Wei
Chem. Eur. J. 20:8444−52 (2014)
  
74. Modeling of synchrotron-based laboratory simulations of Titan's ionospheric photochemistry.
Peng, Z.; Carrasco, N.; Pernot, P.
GeoResJ 1-2:33−53 (2014)
 
75. Monitoring the Birth of an Electronic Wavepacket in a Neutral Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy.
Perveaux, A; Lauvergnat, D; Gatti, F; Halasz, G J; Vibok, A; Lasorne, B
J. Phys. Chem. A 118:8773−8778 (2014)
  
76. Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole.
Perveaux, A; Lauvergnat, D; Lasorne, B; Gatti, F; Robb, M A; Halasz, G J; Vibok, A
J. Phys. B: At. Mol. Opt. Phys. 47:124010 (2014)
  
77. Topological analyses of time-dependent electronic structures:application to electron-transfers in methionine enkephalin.
Pilmé, Julien; Luppi, Eleonora; Bergès, Jacqueline; Houée-Lévin, Chantal; de la Lande, Aurélien
J. Mol. Mod. 20:2368 (2014)
 
78. Scaling behaviour of different polymer models in dissipative particle dynamics of unentangled melts.
Posel, Zbysek; Rousseau, Bernard; Lisal, Martin
Mol. Simul. 40:1274−1289 (2014)
  
79. Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach.
Sadri, Keyvan; Lauvergnat, David; Gatti, Fabien; Meyer, Hans-Dieter
J. Chem. Phys. 141:114101 (2014)
  
80. External constraints on optimal control strategies in molecular orientation and photofragmentation: role of zero-area fields.
Sugny, D.; Vranckx, S.; Ndong, M.; Atabek, O.; Desouter-Lecomte, M.
J. Mod. Opt. 61:816−821 (2014)
 
81. Control of molecular dynamics with zero-field area: application to molecular orientation and photodissociation.
Sugny, D; Vranckx, S; Ndong, M; Vaeck, N; Atabek, O; Desouter-Lecomte, M
Phys. Rev. A 90:053404 (2014)
 
82. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach.
Trement, Sebastien; Schnell, Benoit; Petitjean, Laurent; Couty, Marc; Rousseau, Bernard
J. Chem. Phys. 140:134113−1−134113−9 (2014)
 
83. The V state of ethylene: valence bond theory takes up the challenge.
Wu, Wei; Zhang, Huaiyu; Braida, Benoit; Shaik, Sason; Hiberty, Philippe C.
Theor. Chem. Acc. 133:1441 (2014)
  
84. Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories.
Zhang, Huaiyu; Danovich, David; Wu, Wei; Braida, Benoit; Hiberty, Philippe C.; Shaik, Sason
J. Chem. Theory Comput. 10:2410−2418 (2014)
  
85. Limit of miscibility and nanophase separation in associated mixtures.
Artola, P A; Raihane, A; Crauste-Thibierge, C; Merlet, D; Emo, M; Alba-Simionesco, C; Rousseau, B
J. Phys. Chem. B 117:9718−27 (2013)
  
86. Thermal diffusion in simple liquid mixtures: what have we learnt from molecular dynamics simulations?.
Artola, P-A.; Rousseau, B.
Mol. Phys. 111:3394−3403 (2013)
  
87. Proposal for laser purification in molecular vibrational cooling using zero-width resonances.
Atabek, O.; Lefebvre, R.; Jaouadi, A.; Desouter-Lecomte, M.
Phys. Rev. A 87:031403(R) (2013)
 
88. The essential role of charge-shift bonding in hypervalent prototype XeF2.
Braïda, B.; Hiberty, P. C.
Nat. Chem. 5:417−422 (2013)
89. Multicenter Bonding in Ditetracyanoethylene Dianion: A Simple Aromatic Picture in Terms of Three-Electron Bonds.
Braida, B.; Hendrickx, K.; Domin, D.; Dinnocenzo, J-P.; Hiberty, P. C.
J. Chem. Theory Comput. 9:2276−2285 (2013)
 
90. Direct determination of the hit locations from experimental HPGe pulses.
Désesquelles, P.; Boston, A.; Boston, H.; Cresswell, J.; Dimmock, M.; Lazarus, I.; Ljungvall, J.; Nelson, L.; Nga, D.-T.; Nolan, P.; Rigby, S.; Simpson, J.; Van-Oanh, N.-T.
Nucl. Instrum. Methods Phys. Res., Sect. A 729:198−206 (2013)
 
91. Interfacial tension in oil–water–surfactant systems: On the role of intra-molecular forces on interfacial tension values using DPD simulations.
Deguillard, E.; Pannacci, N.; Creton, B.; Rousseau, B.
J. Chem. Phys. 138:144102 (2013)
  
92. Structural Evidence for a Two-Regime Photobleaching Mechanism in a Reversibly Switchable Fluorescent Protein.
Duan, C.; Adam, V.; Byrdin, M.; Ridard, J.; Kieffer-Jaquinod, S.; Morlot, C.; Arcizet, D.; Demachy, I.; Bourgeois, D.
J. Am. Chem. Soc. 135:15841−15850 (2013)
 
93. Critical review of N, N+, N2+, N++ and N2++ main production processes and reactions of relevance to Titan's atmosphere.
Dutuit, O.; Carrasco, N.; Thissen, R.; Vuitton, V.; Alcaraz, C.; Pernot, P.; Balucani, N.; Casavecchia, P.; Canosa, A.; Le Picard, S.; Loison, J-C. ; Herman, Z.; Zabka, J.; Ascenzi, D.; Franceschi, P.; Tosi, P.; Price, S.D.; Lavvas, P.
Astrophys. J. Suppl. Ser. 204:1−45 (2013)
 
94. Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan's atmospheric photochemistry.
Gans, B.; Peng, Z.; Carrasco, N.; Gauyacq, D.; Lebonnois, S.; Pernot, P.
Icarus 223:330−343 (2013)
 
95. A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions.
Garcia-Borras, Marc; Sola, Miquel; Lauvergnat, David; Reis, Heribert; Luis, Josep M; Kirtman, Bernard
J. Chem. Theory Comput. 9:520−532 (2013)
  
96. Quantum gates in hyperfine levels of ultracold alkali dimers by revisiting constrained-phase optimal control design.
Jaouadi, A; Barrez, E; Justum, Y; Desouter-Lecomte, M
J. Chem. Phys. 139:014310 (2013)
 
97. Exceptional Points for logic operations at the molecular level.
Jaouadi, A; Desouter-Lecomte, M; Lefebvre, R; Atabek, O
Fortschr. Phys. 61:162−177 (2013)
 
98. Signatures of exceptional points in the laser control of non-adiabatic vibrational transfer.
Jaouadi, A; Desouter-Lecomte, M; Lefebvre, R; Atabek, O
J. Phys. B: At. Mol. Phys. 46:145402 (2013)
 
99. Oxidation of bromide ions by hydroxyl radicals: spectral characterization of the intermediate BrOH.-.
Lampre, I.; Marignier, J-L.; Mirdamadi-Esfahani, M.; Pernot, P.; Archirel, P.; Mostafavi, M.
J. Phys. Chem. A 117:877−887 (2013)
 
100. Characterization of the MgO2+ dication in the gas phase: electronic states, spectroscopy and atmosheric implications.
Linguerri, R.; Hochlaf, M.; Bacchus-Montabonel, M.-C.; Desouter-Lecomte, M.
Phys. Chem. Chem. Phys. 15:824−831 (2013)
 
101. Photodissociation and Radiative Association of HeH+ in the Metastable Triplet State.
Loreau, J.; Vranckx, S.; Desouter-Lecomte, M.; Vaeck, N.; Dalgarno, A.
J. Phys. Chem. A 117:9486−9492 (2013)
 
102. Reduction of Earth Alkaline Metal Salts in THF Solution Studied by Picosecond Pulse Radiolysis.
Ma, J.; Archirel, P.; Schmidhammer, U.; Teuler, J.-M.; Pernot, P.; Mostafavi, M.
J. Phys. Chem. A 117:14048–14055 (2013)
 
103. Investigation of the Hydrolyxation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations.
Melia, Conchin; Ferrer, Silvia, Rezac, Jan; Parisel, Olivier; Reinaud, Olivia; Moliner, Vicent; de la Lande, Aurélien
Chem. Eur. J. 19:17328 (2013)
 
104. Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model.
Memari, P.; Lachet, V.; Rousseau, B.
Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles 70:227−235 (2013)
  
105. Investigation of the molecular mechanisms of electronic decoherence within a quinone cofactor.
Narth, Christophe; Gillet, Natacha; Lévy, Bernard; Demachy, Isabelle; de la Lande, Aurélien
Can. J. Chem. 91:628 (2013)
 
106. Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities.
Ndong, Mamadou; Nauts, André; Joubert-Doriol, Loïc; Meyer, Hans-Dieter; Gatti, Fabien; Lauvergnat, David
J. Chem. Phys. 139:204107 (2013)
  
107. Factors influencing properties of interfacial regions in semicrystalline polyethylene: A molecular dynamics simulation study.
Pandiyan, Sudharsan; Rousseau, Bernard
Polymer 54:3586−3593 (2013)
  
108. Titan's atmosphere simulation experiment using a continuum UV-VUV synchrotron radiation.
Peng, Z.; Gautier, T.; Carrasco, N.; Pernot, P.; Giuliani, A.; Mahjoub, A.; Correia, J-J.; Buch, A.; Bénilan, Y.; Szopa, C.; Cernogora, G.
Journal of Geophysical Research: Planets 118:778−788 (2013)
  
109. On the rational formulation of alternative fuels: melting point and net heat of combustion predictions for fuel compounds using machine learning methods.
Saldana, D A; Starck, L; Mougin, P; Rousseau, B; Creton, B
SAR QSAR Environ. Res. 24:259−77 (2013)
  
110. Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels.
Saldana, D.A.; Creton, B.; Mougin, P.; Jeuland, N.; Rousseau, B.; Starck, L.
Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles 68:651−662 (2013)
  
111. Prediction of Flash Points for Fuel Mixtures Using Machine Learning and a Novel Equation.
Saldana, Diego Alonso; Starck, Laurie; Mougin, Pascal; Rousseau, Bernard; Creton, Benoit
Energy & Fuels 27:3811−3820 (2013)
  
112. Determination of photodissociation and radiative association cross sections from the same time-dependent calculation.
Vranckx, S; Loreau, J; Desouter-Lecomte, M; Vaeck, N
J. Phys. B: At. Mol. Phys. 46:155201 (2013)
113. Overview of MedeA ® -GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass.
Yiannourakou, Marianna; Ungerer, Philippe; Leblanc, Benoit; Ferrando, Nicolas; Teuler, Jean-Marie
Mol. Simul. 39:1165−1211 (2013)
  
114. Picosecond pulse radiolysis study of highly concentrated nitric acid solutions: formation mechanism of NO3• radical.
Balcerzyk, A.; El Omar, A. K.; Schmidhammer, U.; Pernot, P.; Mostafavi, M.
J. Phys. Chem. A 116:7302−7 (2012)
  
115. Can aromaticity coexist with diradical character? An ab initio valence bond study of S(2)N(2) and related 6π-electron four-membered rings E(2)N(2) and E(4)(2+) (E=S, Se, Te).
Braida, Benoit; Lo, Aurelien; Hiberty, Philippe C
ChemPhysChem 13:811−9 (2012)
  
116. Statistical Analysis of Ion Mobility Spectrometry. II. Adaptively Biased Methods and Shape Correlations.
Calvo, F.; Chirot, F.; Albrieux, F.; Lemoine, J.; Tsybin, Y.O.; Pernot, P.; Dugourd, P.
J. Am. Soc. Mass. Spectrom. 23:1279−1288 (2012)
  
117. Vibrational spectra of polyatomic molecules assisted by quantum thermal baths.
Calvo, Florent; Van-Oanh, Nguyen-Thi; Parneix, Pascal; Falvo, Cyril
Phys. Chem. Chem. Phys. 14:10503−6 (2012)
  
118. Volatile products controlling Titan’s tholins production.
Carrasco, N.; Gautier, T.; Es-sebbar, E-T.; Pernot, P.; Cernogora, G.
Icarus 219:230−240 (2012)
  
119. High resolution crystal structure of rat long chain hydroxy acid oxidase in complex with the inhibitor 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole. Implications for inhibitor specificity and drug design.
Chen, Z. W.; Vignaud, C.; Jaafar, A.; Levy, B.; Guéritte, F.; Guénard, D.; Lederer, F.; Mathews, F. S.
Biochimie 94:1172−1179 (2012)
  
120. Control in a dissipative environment: The example of a Cope rearrangement.
Chenel, A.; Dive, G.; Meier, C; Desouter-Lecomte, M.
J. Phys. Chem. A 116:11273−11282 (2012)
 
121. Quantum effects in biological electron transfer.
de la Lande, Aurelien; Babcock, Nathan ; Řezáč, Jan; Lévy, Bernard; Sanders, Barry C; Salahub, Dennis R
Phys. Chem. Chem. Phys. 14:5902−18 (2012)
  
122. Alcohol to Water Catalized by Pt Nanoparticles: an Experimental and Computational Approach.
Dehouche, Fatène; Archirel, Pierre; Remita, Hynd; Traverse, Agnès; Brodie-Linder, Nancy Maureen
RSC Adv. 2:6686−6694 (2012)
  
123. Laser control in open quantum system: preliminary analysis towards the Cope rearrangement in methyl-cyclopentadienyl carboxylate dimer.
Dive, G; Robiette, R; Chenel, A; Ndong, M; Meier, C; Desouter-Lecomte, M
Theor. Chem. Acc. 131:1236 (2012)
  
124. New insights into the mechanism of electron transfer within flavohemoglobins: tunnelling pathways, packing density, thermodynamic and kinetic analyses.
El Hammi, E.; Houee-Lévin, C.; Řezáč, J.; Lévy, B.; Demachy, I.; Baciou, L.; de la Lande, A.
Phys. Chem. Chem. Phys. 14:13872 (2012)
 
125. Competition Reactions of H2O•+ Radical in Concentrated Cl– Aqueous Solutions: Picosecond Pulse Radiolysis Study.
El Omar, A-K.; Schmidhammer, U.; Rousseau, B.; LaVerne, J.; Mostafavi, M.
J. Phys. Chem. A. 116:11509–11518 (2012)
 
126. Picosecond Pulse Radiolysis Study on the Distance Dependent Reaction of the Solvated Electron with Organic Molecules in Ethylene Glycol.
El Omar, A.K.; Schmidhammer, U.; Pernot, P.; Murata, S.; Mostafavi, M.
J. Phys. Chem. A. 116:11989–11996 (2012)
 
127. The single T65S mutation generates brighter cyan fluorescent proteins with increased photostability and pH insensitivity.
Fredj, A.; Pasquier, H.; Demachy, I.; Jonasson, G.; Levy, B.; Derrien, V.; Bousmah, Y.; Manoussaris, G.; Wien, F.; Ridard, J.; Erard, M.; Merola, F.
PLoS One 7:e49149 (2012)
 
128. In Defense of the Hybrid Atomic Orbitals.
Hiberty, Philippe C; Volatron, Francois; Shaik, Sason
J. Chem. Educ. 89:575–7 (2012)
  
129. A generalised 17-state vibronic-coupling Hamiltonian model for ethylene.
Jornet-Somoza, Joaquim; Lasorne, Benjamin; Robb, Michael a; Meyer, Hans-Dieter; Lauvergnat, David; Gatti, Fabien
J. Chem. Phys. 137:084304 (2012)
  
130. Influence of the chemical functionalities of a molecularly imprinted conducting polymer on its sensing properties: electrochemical measurements and semiempirical DFT calculations.
Lattach, Youssef; Archirel, Pierre; Remita, Samy
J. Phys. Chem. B 116:1467−81 (2012)
  
131. Gas mixture solubilities in polyethylene below its melting temperature : Experimental and molecular simulation studies.
Memari, Peyman; Lachet, Veronique; Klopffer, Marie-helene; Flaconneche, Bruno; Rousseau, Bernard
J. Membr. Sci. 390-391:194−200 (2012)
  
132. Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach.
Ndong, Mamadou; Joubert-Doriol, Loic; Meyer, Hans-Dieter; Nauts, Andre; Gatti, Fabien; Lauvergnat, David
J. Chem. Phys. 136:034107 (2012)
  
133. Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling.
Peng, Z.; Cailliez, F.; Dobrijevic, M.; Pernot, P.
Icarus 218:950−955 (2012)
  
134. Production of neutral species in Titan’s ionosphere through dissociative recombination of ions.
Plessis, S.; Carrasco, N.; Dobrijevic, M.; Pernot, P.
Icarus 219:254−266 (2012)
  
135. A valence bond view of isocyanides' electronic structure.
Ramozzi, Romain; Cheron, Nicolas; Braida, Benoit; Hiberty, Philippe C.; Fleurat-Lessard, Paul
New J. Chem. 36:1137−40 (2012)
  
136. Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling.
Rezac, Jan; Levy, Bernard; Demachy, Isabelle; de la Lande, Aurelien
J. Chem. Theory Comput. 8:418−427 (2012)
  
137. Comprehensive data analysis of femtosecond transient absorption spectra: A review.
Ruckebusch, C.; Sliwa, M.; Pernot, P.; de Juan, A.; Tauler, R.
J. Photochem. Photobiol., C 13:1−27 (2012)
  
138. Numeric kinetic energy operators for molecules in polyspherical coordinates.
Sadri, Keyvan; Lauvergnat, David; Gatti, Fabien; Meyer, Hans-Dieter
J. Chem. Phys. 136:234112 (2012)
  
139. Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field.
Sala, Matthieu; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter
Phys. Chem. Chem. Phys. 14:3791−801 (2012)
  
140. Prediction of Density and Viscosity of Biofuel Compounds Using Machine Learning Methods.
Saldana, Diego Alonso; Starck, Laurie; Mougin, Pascal; Rousseau, Bernard; Ferrando, Nicolas; Creton, Benoit
Energy & Fuels 26:2416−2426 (2012)
  
141. Rotational excitation of H(2)O by para-H(2) from an adiabatically reduced dimensional potential.
Scribano, Yohann; Faure, Alexandre; Lauvergnat, David
J. Chem. Phys. 136:094109 (2012)
  
142. Quadruple bonding in C2 and analogous eight-valence electron species.
Shaik, Sason; Danovich, David; Wu, Wei; Su, Peifeng; Rzepa, Henry S.; Hiberty, Philippe C.
Nat. Chem. 4:195−200 (2012)
  
143. Improving anharmonic infrared spectra using semiclassically prepared molecular dynamics simulations.
Van-Oanh, Nguyen-Thi; Falvo, Cyril; Calvo, Florent; Lauvergnat, David; Basire, Marie; Gaigeot, Marie-Pierre; Parneix, Pascal
Phys. Chem. Chem. Phys. 14:2381−90 (2012)
  
144. A KInetic Database for Astrochemistry (KIDA).
Wakelam, V.; Herbst, E.; Loison, J.-C.; Smith, I. W. M.; Chandrasekaran, V.; Pavone, B.; Adams, N. G.; Bacchus-Montabonel, M.-C.; Bergeat, A.; Beroff, K.; Bierbaum, V. M.; Chabot, M.; Dalgarno, A.; van Dishoeck, E. F.; Faure, A.; Geppert, W. D.; Gerlich, D.; Galli, D.; Hebrard, E.; Hersant, F.; Hickson, K. M.; Honvault, P.; Klippenstein, S. J.; Le Picard, S.; Nyman, G.; Pernot, P.; Schlemmer, S.; Selsis, F.; Sims, I. R.; Talbi, D.; Tennyson, J.; Troe, J.; Wester, R.; Wiesenfeld, L.
Astrophys. J. Suppl. Ser. 199:21 (2012)
  
145. Rheological behavior of aqueous polyacrylamide solutions determined by dissipative particle dynamics and comparison to experiments.
Yiannourakou, Marianna ; Rousseau, Bernard ; Pannacci, Nicolas ; Herzhaft, Benjamin
Europhys. Lett. 97:34007 (2012)
  
146. Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation.
Artola, Pierre-Arnaud; Pereira, Frances; Adjiman, Claire; Galindo, Amparo; Muller, Erich; Jackson, George; Haslam, Andrew
Fluid Phase Eq. 306:129−136 (2011)
 
147. Fragmentation of multiply charged hydrocarbon molecules C_nH^q+ (n ≤ 4, q ≤ 9) produced in high-velocity collisions: Branching ratios and kinetic energy release of the H^+ fragment.
Beroff, K.; Van-Oanh, Nguyen-Thi; Chabot, M.; Tuna, T.; Pino, T.; Martinet, G.; Le Padellec, A.; Carpentier, Y.; Lavergne, L.
Phys. Rev. A 84:1−12 (2011)
  
148. Local control of non-adiabatic dissociation dynamics.
Bomble, L.; Chenel, A.; Meier, C.; Desouter-Lecomte, M.
J. Chem. Phys. 134:204112 (2011)
  
149. Competitive ligand/chelate binding in [Cu(TMPA)]+ and [Cu(tren)]+ based complexes.
Bonniard, Laureline; de la Lande, Aurelien; Ulmer, Simon; Piquemal, Jean-Philip; Parisel, Olivier; Gerard, Helene
Catal. Today 177:79−86 (2011)
  
150. Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation.
Cailliez, F.; Pernot, P.
J. Chem. Phys. 134:054124 (2011)
  
151. Thermodynamic methods and models to study flexible metal-organic frameworks.
Coudert, Francois-Xavier; Boutin, Anne; Jeffroy, Marie; Mellot-Draznieks, Caroline; Fuchs, Alain H
ChemPhysChem 12:247−58 (2011)
  
152. Transmission coefficients for chemical reactions with multiple states: role of quantum decoherence.
de la Lande, Aurelien; Rezac, Jan; Levy, Bernard; Sanders, Barry C; Salahub, Dennis R
JACS 133:3883−94 (2011)
  
153. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
de la Lande, Aurelien; Salahub, Dennis R; Maddaluno, Jacques; Scemama, Anthony; Pilme, Julien; Parisel, Olivier; Gerard, Helene; Caffarel, Michel; Piquemal, Jean-Philip
J. Comput. Chem. 32:1178−82 (2011)
  
154. Time-dependent radiolytic yield of OH• radical studied by picosecond pulse radiolysis.
El Omar, A. K.; Schmidhammer, U.; Jeunesse, P.; Larbre, J-P.; Lin, M.; Muroya, Y.; Katsumura, Y.; Pernot, P.; Mostafavi, M.
J. Phys. Chem. A 115:12212−6 (2011)
  
155. Cyan fluorescent protein carries a constitutive mutation that prevents its dimerization.
Espagne, A.; Erard, M.; Madiona, K.; Derrien, V.; Jonasson, G.; Levy, B.; Pasquier, H.; Melki, R.; Merola, F.
Biochemistry 50:437−9 (2011)
  
156. Enantiodivergent Transannular Rearrangement of 3-Isopropyl-1,4-benzodiazepine-2,5-dione by Memory of Chirality.
Farran, Daniel; Archirel, Pierre; Toupet, Loic; Martinez, Jean; Dewynter, Georges
Eur. J. Org. Chem. 2011:2043−2047 (2011)
  
157. A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers.
Ferrando, Nicolas; Lachet, Veronique; Perez-Pellitero, Javier; Mackie, Allan D; Malfreyt, Patrice; Boutin, Anne
J. Phys. Chem. B 115:10654−64 (2011)
  
158. Vibronic coupling: Cage-breaking cascade.
Hiberty, Philippe C
Nat. Chem. 3:96−7 (2011)
  
159. Evidence of a framework induced cation redistribution upon water adsorption in cobalt exchanged X faujasite zeolite: A joint experimental and simulation study.
Jeffroy, Marie; Borissenko, Elena; Boutin, Anne; Di Lella, Angela; Porcher, Florence; Souhassou, Mohamed; Lecomte, Claude; Fuchs, Alain H.
Microporous Mesoporous Mater. 138:45−50 (2011)
  
160. Structural Changes in Nanoporous MFI Zeolites Induced by Tetrachloroethene Adsorption: A Joint Experimental and Simulation Study.
Jeffroy, Marie; Weber, Guy; Hostachy, Sarah; Bellat, Jean-Pierre; Fuchs, Alain H.; Boutin, Anne
J. Phys. Chem. C 115:3854−3865 (2011)
  
161. Excited State Dynamics of the Green Fluorescent Protein on the Nanosecond Time Scale.
Jonasson, Gabriella; Teuler, Jean-marie; Vallverdu, Germain; Merola, Fabienne; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
J. Chem. Theory Comput. 7:1990−1997 (2011)
  
162. Explicitly correlated treatment of H2NSi and H2SiN radicals: electronic structure calculations and rovibrational spectra.
Lauvergnat, D; Senent, M L; Jutier, L; Hochlaf, M
J. Chem. Phys. 135:074301 (2011)
  
163. Temperature dependent absorption spectra of Br(-), Br2(•-), and Br3(-) in aqueous solutions.
Lin, Mingzhang; Archirel, Pierre; Van-Oanh, Nguyen-Thi; Muroya, Yusa; Fu, Haiying; Yan, Yu; Nagaishi, Ryuji; Kumagai, Yuta; Katsumura, Yosuke; Mostafavi, Mehran
J. Phys. Chem. A 115:4241−7 (2011)
  
164. Quantum gates driven by microwave pulses in hyperfine levels of ultracold heteronuclear dimers.
Pellegrini, P.; Desouter-Lecomte, M.
Eur. Phys. J. D 64:163−170 (2011)
  
165. Implementing quantum algorithms in hyperfine levels of ultracold polar molecules by optimal control.
Pellegrini, Philippe; Vranckx, Stephane; Desouter-Lecomte, Michele
Phys. Chem. Chem. Phys. 13:18864−18871 (2011)
  
166. Comments on 'Uncertainties in scaling factors for ab initio vibrational zero-point energies' [J. Chem. Phys . 130, 114102 (2009)] and 'Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional' [J. Chem. Phys. 133, 114109 (2010)].
Pernot, P.; Cailliez, F.
J. Chem. Phys. 134:167101 (2011)
  
167. Probabilistic representations of partial branching ratios: bridging the gap between experiments and chemical models.
Pernot, P.; Plessis, S.; Carrasco, N.
J. Phys. Conf. Ser. 300:012027 (2011)
  
168. The Nature of the Idealized Triple Bonds Between Principal Elements and the σ Origins of Trans-Bent Geometries—A Valence Bond Study.
Ploshnik, Elina; Danovich, David; Hiberty, Philippe C.; Shaik, Sason
J. Chem. Theory Comput. 7:955−68 (2011)
  
169. Low-temperature chromophore isomerization reveals the photoswitching mechanism of the fluorescent protein padron.
Regis Faro, Aline; Carpentier, Philippe; Jonasson, Gabriella; Pompidor, Guillaume; Arcizet, Delphine; Demachy, Isabelle; Bourgeois, Dominique
JACS 133:16362−5 (2011)
  
170. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods.
Saldana, D.; Starck, L.; Mougin, P.; Rousseau, Bernard ; Pidol, L.; Jeuland, N.; Creton, B.
Energy & fuels 25:3900−3908 (2011)
  
171. Solvated electron scavenging by metal cations: a microscopic picture derived from the transient effect.
Schmidhammer, U.; Pernot, P.; Jeunesse, P.; Murata, S.; Mostafavi, M.
Ultrafast Phenomena 17:475–477 (2011)
172. A primer on qualitative valence bond theory - a theory coming of age.
Shaik, Sason; Hiberty, Philippe C.
Wiley Interdiscip. Rev. Comput. Mol. Sci. 1:18−29 (2011)
  
173. Bonding Conundrums in the C 2 Molecule: A Valence Bond Study.
Su, Peifeng; Wu, Jifang; Gu, Junjing; Wu, Wei; Shaik, Sason; Hiberty, Philippe C.
J. Chem. Theory Comput. 7:121−30 (2011)
  
174. Classical valence bond approach by modern methods.
Wu, Wei; Su, Peifeng; Shaik, Sason; Hiberty, Philippe C
Chem. Rev. 111:7557−93 (2011)
  
175. Controlled full adder-subtractor by vibrational computing.
Bomble, Laetitia; Lauvergnat, David; Remacle, Francoise; Desouter-Lecomte, Michele
Phys. Chem. Chem. Phys. 12:15628−35 (2010)
  
176. Toward scalable information processing with ultracold polar molecules in an electric field: A numerical investigation.
Bomble, Laetitia; Pellegrini, Philippe; Ghesquiere, Pierre; Desouter-Lecomte, Michele
Phys. Rev. A 82:1−12 (2010)
  
177. Explicit Solvation Effects on the Conventional Resonance Model for Protonated Imine, Carbonyl and Thiocarbonyl Compounds .
Braida, B; Hiberty, Philippe C.
Int. J. Quantum Chem. 110:571−7 (2010)
 
178. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene.
Braida, Benoit; Walter, Christof; Engels, Bernd; Hiberty, Philippe C
JACS 132:7631−7 (2010)
  
179. Finite temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules: path-integral molecular dynamics.
Calvo, Florent; Parneix, Parneix; Van-Oanh, Nguyen-Thi
J. Chem. Phys. 132:124308 (2010)
  
180. Finite-temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules. II. Principal mode analysis and self-consistent phonons.
Calvo, Florent; Parneix, Pascal; Van-Oanh, Nguyen-Thi
J. Chem. Phys. 133:074303 (2010)
  
181. Statistical universal branching ratios for cosmic ray dissociation, photodissociation, and dissociative recombination of the C, CH and C3H2 neutral and cationic species.
Chabot, M.; Tuna, T.; Beroff, K.; Pino, T.; Le Padellec, A.; Desequelles, P.; Martinet, G.; Van-Oanh, Nguyen-Thi; Carpentier, Y.; Le Petit, F.; Roueff, E.; Wakelam, V.
Astron. Astrophys. 524:A39 (2010)
  
182. Quantum dynamics of the charge transfer in C+ + S at low collision energies.
Chenel, Aurelie; Mangaud, Etienne; Justum, Yves; Talbi, Dahbia; Bacchus-Montabonel, Marie-Christine; Desouter-Lecomte, Michele
J. Phys. B: At. Mol. Opt. Phys. 43:245701 (2010)
  
183. Comparison of methods for the determination of key reactions in chemical systems: Application to Titan’s atmosphere.
Dobrijevic, M.; Hebrard, E.; Plessis, S.; Carrasco, N.; Pernot, P.; Bruno-Claeys, M.
Adv. Space Res. 45:77−91 (2010)
  
184. Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling.
Ferrando, N.; Defiolle, D.; Lachet, V.; Boutin, A.
Fluid Phase Equilib. 299:132−140 (2010)
  
185. Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation.
Ferrando, Nicolas; Lachet, Veronique; Boutin, Anne
J. Phys. Chem. B 114:8680−8 (2010)
  
186. Determination of the absolute photoionization cross sections of CH3 and I produced from a pyrolysis source, by combined synchrotron and vacuum ultraviolet laser studies.
Gans, B.; Vieira Mendes, L.; Boye-Peronne, S.; Douin, S.; Garcia, G.; Soldi-Lose, H.; Cunha de Miranda, B. K; Alcaraz, C.; Carrasco, N.; Pernot, P.; Gauyacq, D.
J. Phys. Chem. A 114:3237−46 (2010)
  
187. Relaxation dynamics of photoexcited calcium deposited on argon clusters: theoretical simulation of time-resolved photoelectron spectra.
Heitz, Marie-Catherine; Teixidor, Laurent;Van-Oanh, Nguyen-Thi; Spiegelman, Fernand
J. Phys. Chem. A 114:3287−96 (2010)
  
188. Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum.
Lauvergnat, David; Nauts, Andre
Phys. Chem. Chem. Phys. 12:8405−12 (2010)
  
189. Ab initio calculation of H+He^+ charge-transfer cross sections for plasma physics.
Loreau, J.; Sodoga, K.; Lauvergnat, D.; Desouter-Lecomte, M.; Vaeck, N.
Phys. Rev. A 82:1−9 (2010)
  
190. Molecular simulations of the solubility of gases in polyethylene below its melting temperature.
Memari, Peyman; Lachet, Veronique; Rousseau, Bernard
Polymer 51:4978−4984 (2010)
  
191. Photophysics and Spectroscopy of Fluorophores in the Green Fluorescent Protein Family.
Merola, Fabienne; Levy, Bernard; Demachy, Isabelle; Pasquier, Helene
Advanced Fluorescence Reporters in Chemistry and Biology Vol I Fundamentals and Molecular Design. Springer Series on Fluorescence. 8:347−383 (2010)
  
192. How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper.
Mo, Yirong; Hiberty, Philippe C.; Schleyer, Paul Von Rague
Theor. Chem. Acc. 127:27−38 (2010)
  
193. Unusual commutation relations in physics.
Nauts, André; Gatti, Fabien
Am. J. Phys 78:1365 (2010)
 
194. Photochemical modeling of Titan atmosphere at the “10 percent uncertainty horizon”.
Peng, Z.; Dobrijevic, M.; Hebrard, E.; Carrasco, N.; Pernot, P.
Faraday Discuss. 147:137 (2010)
  
195. Tholinomics--chemical analysis of nitrogen-rich polymers.
Pernot, P.; Carrasco, N.; Thissen, R.; Schmitz-Afonso, I.
Anal. Chem. 82:1371−80 (2010)
  
196. Knowledge-based probabilistic representations of branching ratios in chemical networks: the case of dissociative recombinations.
Plessis, S.; Carrasco, N.; Pernot, P.
J. Chem. Phys. 133:134110 (2010)
  
197. UV-visible absorption spectra of small platinum carbonyl complexes and particles: a density functional theory study.
Rabilloud, Franck; Harb, Moussab; Ndome, Hameth; Archirel, Pierre
J. Phys. Chem. A 114:6451−62 (2010)
  
198. Distance dependence of the reaction rate for the reduction of metal cations by solvated electrons: a picosecond pulse radiolysis study.
Schmidhammer, U.; Pernot, P.; De Waele, V.; Jeunesse, P.; Demarque, A.; Murata, S.; Mostafavi, M.
J. Phys. Chem. A 114:12042−51 (2010)
  
199. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.
Scribano, Yohann; Lauvergnat, David; Benoit, David M
J. Chem. Phys. 133:094103 (2010)
  
200. Relation between pH, structure, and absorption spectrum of Cerulean: a study by molecular dynamics and TD DFT calculations.
Vallverdu, Germain; Demachy, Isabelle; Merola, Fabienne; Pasquier, Helene; Ridard, Jacqueline; Levy, Bernard
Proteins 78:1040−54 (2010)
  
201. Viscosity of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid from equilibrium and nonequilibrium molecular dynamics.
Van-Oanh, Nguyen-Thi; Houriez, Celine; Rousseau, Bernard
Phys. Chem. Chem. Phys. 12:930−6 (2010)
  
202. Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges.
Wakelam, V.; Smith, I. W. M.; Herbst, E.; Troe, J.; Geppert, W.; Linnartz, H.; Oberg, K.; Roueff, E.; Agundez, M.; Pernot, P.; Cuppen, H. M.; Loison, J. C.; Talbi, D.
Space Sci. Rev. 156:13−72 (2010)
  
203. Cation Behavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo and Molecular Dynamics Simulations.
Abrioux, Cyril; Coasne, Benoit; Maurin, Guillaume; Henn, Francois; Jeffroy, Marie; Boutin, Anne
J. Phys. Chem. C 113:10696−10705 (2009)
  
204. Unusual Hysteresis Loop in the Adsorption−Desorption of Water in NaY Zeolite at Very Low Pressure.
Bellat, Jean-Pierre; Paulin, Christian; Jeffroy, Marie; Boutin, Anne; Paillaud, Jean-Louis; Patarin, Joel; Di Lella, Angela; Fuchs, Alain
J. Phys. Chem. C 113:8287−8295 (2009)
  
205. Controlled full adder or subtractor by vibrational quantum computing.
Bomble, L.; Lauvergnat, D.; Remacle, F.; Desouter-Lecomte, M.
Phys. Rev. A 80:1−8 (2009)
  
206. Breathing transitions in MIL-53(Al) metal-organic framework upon xenon adsorption.
Boutin, Anne; Springuel-Huet, Marie-Anne; Nossov, Andrei; Gedeon, Antoine; Loiseau, Thierry; Volkringer, Christophe; Ferey, Gerard; Coudert, Francois-Xavier; Fuchs, Alain H
Ang. Chem. Int. Ed. 48:8314−7 (2009)
  
207. The physical origin of Saytzeff's rule.
Braida, Benoit; Prana, Vinca; Hiberty, Philippe C
Ang. Chem. Int. Ed. 48:5724−8 (2009)
  
208. Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations.
Cailliez, F.; Boutin, A.; Demachy, I.; Fuchs, A.
Mol. Simul. 35:24−30 (2009)
  
209. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory.
Chen, Zhenhua; Song, Jinshuai; Shaik, Sason; Hiberty, Philippe C; Wu, Wei
J. Phys. Chem. A 113:11560−9 (2009)
  
210. Water nanodroplets confined in zeolite pores.
Coudert, F-. ; Cailliez, F. ; Vuilleumier, R. ; Fuchs, A. ; Boutin, A.
Faraday Discuss. 141:377–398 (2009)
  
211. Double Structural Transition in Hybrid Material MIL-53 upon Hydrocarbon Adsorption: The Thermodynamics Behind the Scenes.
Coudert, Francois-Xavier; Mellot-Draznieks, Caroline; Fuchs, Alain H; Boutin, Anne
JACS 131:3442−3443 (2009)
  
212. Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks.
Coudert, Francois-Xavier; Mellot-Draznieks, Caroline; Fuchs, Alain H; Boutin, Anne
JACS 131:11329−31 (2009)
  
213. Transferable force field for alcohols and polyalcohols.
Ferrando, Nicolas; Lachet, Veronique; Teuler, Jean-Marie; Boutin, Anne
J. Phys. Chem. B 113:5985−95 (2009)
  
214. How measurements of rate coefficients at low temperature increase the predictivity of photochemical models of Titan's atmosphere.
Hebrard, E.; Dobrijevic, M.; Pernot, P.; Carrasco, N.; Bergeat, A.; Hickson, K.M.; Canosa, A.; Le Picard, S.D.; Sims, I.R.
J. Phys. Chem. A 113:11227−37 (2009)
  
215. Onset of Entanglements Revisited. Dynamical Analysis.
Lahmar, Flavien; Tzoumanekas, Christos; Theodorou, Doros N.; Rousseau, Bernard
Macromolecules 42:7485−7494 (2009)
  
216. New assignments in the torsional spectrum of CH2DOHCH2DOH.
Lauvergnat, D.; Coudert, L.H.; Klee, S.; Smirnov, M.
J. Mol. Spectrosc. 256:204−215 (2009)
  
217. Theoretical spectroscopy of trans-HNNH(+) and isotopomers.
Lauvergnat, D; Hochlaf, M
J. Chem. Phys. 130:224312 (2009)
  
218. An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds.
Shaik, Sason; Chen, Zhenhua; Wu, Wei; Stanger, Amnon; Danovich, David; Hiberty, Philippe C
ChemPhysChem 10:2658−69 (2009)
  
219. Charge-shift bonding and its manifestations in chemistry.
Shaik, Sason; Danovich, David; Wu, Wei; Hiberty, Philippe C
Nat. Chem. 1:443−9 (2009)
  
220. Synthesis of Ultrathin Hexagonal Palladium Nanosheets.
Siril, Prem F.; Ramos, Laurence; Beaunier, Patricia; Archirel, Pierre; Etcheberry, Arnaud; Remita, Hynd
Chem. Mater. 21:5170−5175 (2009)
  
221. Photodissociation of the HeH+ ion into excited fragments (n=2,3) by time-dependent methods.
Sodoga, K.; Loreau, J.; Lauvergnat, D.; Justum, Y.; Vaeck, N.; Desouter-Lecomte, M.
Phys. Rev. A 80:1−9 (2009)
  
222. Rovibrational controlled-NOT gates using optimized stimulated Raman adiabatic passage techniques and optimal control theory.
Sugny, D.; Bomble, L.; Ribeyre, T.; Dulieu, O.; Desouter-Lecomte, M.
Phys. Rev. A 80:1−11 (2009)
  
223. Hydrated electron diffusion: the importance of hydrogen-bond dynamics.
Tay, Kafui a; Boutin, Anne
J. Phys. Chem. B 113:11943−9 (2009)
  
224. Laboratory studies of molecular growth in the Titan ionosphere.
Thissen, R.; Vuitton, V.; Lavvas, P.; Lemaire, J.; Dehon, C.; Dutuit, O.; Smith, M.; Turchini, S.; Catone, D.; Yelle, R. V.; Pernot, P.; Somogyi, A.; Coreno, M.
J. Phys. Chem. A 113:11211−20 (2009)
  
225. Onset of Entanglements Revisited. Topological Analysis.
Tzoumanekas, Christos; Lahmar, Flavien; Rousseau, Bernard; Theodorou, Doros N.
Macromolecules 42:7474−7484 (2009)
  
226. Using biased molecular dynamics and Brownian dynamics in the study of fluorescent proteins.
Vallverdu, G.; Demachy, I.; Ridard, J.; Levy, B.
J. Mol. Struct. THEOCHEM 898:73−81 (2009)
  
227. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum.
Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter
J. Chem. Phys. 130:234305 (2009)
  
228. The inverted bond in [1.1.1]propellane is a charge-shift bond.
Wu, Wei; Gu, Junjing; Song, Jinshuai; Shaik, Sason; Hiberty, Philippe C
Ang. Chem. Int. Ed. 48:1407−10 (2009)
  
229. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.
Zhang, Lixian; Ying, Fuming; Wu, Wei; Hiberty, Philippe C; Shaik, Sason
Chem. Eur. J. 15:2979−89 (2009)
  
230. A molecular simulation study of the distribution of cation in zeolites.
Abrioux, C.; Coasne, B.; Maurin, G.; Henn, F.; Boutin, A.; Di Lella, A.; Nieto-Draghi, C.; Fuchs, a. H.
Adsorption 14:743−754 (2008)
  
231. A new model for thermal diffusion: kinetic approach.
Artola, Pierre-Arnaud; Rousseau, Bernard; Galliero, Guillaume
JACS 130:10963−9 (2008)
  
232. Vibrational computing: simulation of a full adder by optimal control.
Bomble, L.; Lauvergnat, D.; Remacle, F.; Desouter-Lecomte, M.
J. Chem. Phys. 128:064110 (2008)
 
233. Computational investigation and experimental consideration for the classical implementation of a full adder on S02 by optical pump-probe scheme.
Bomble, L.; Lavorel, B.; Remacle, F.; Desouter-Lecomte, M.
J. Chem. Phys. 128:194308 (2008)
234. Solvation dynamics of electron produced by two-photon ionization of liquid polyols. III. Glycerol.
Bonin, J.; Lampre, I.; Pernot, P.; Mostafavi, M.
J. Phys. Chem. A 112:1880−6 (2008)
  
235. Testing the validity of the conventional resonance model for protonated carbonyl, imine and thiocarbonyl compounds. An Ab initio valence bond study.
Braida, Benoit; Bundhoo, Dilshaad; Engels, Bernd; Hiberty, Philippe C
Org. Lett. 10:1951−4 (2008)
  
236. Application of the valence bond mixing configuration diagrams to hypervalency in trihalide anions: a challenge to the Rundle-Pimentel model.
Braida, Benoit; Hiberty, Philippe C
J. Phys. Chem. A 112:13045−52 (2008)
  
237. Accurate conformation analysis in solution: NMR and DFT/PCM study of the S-3-(1-naphtoyl)-4-isopropyl-2,2 dimethyloxazolidine-5-one in CDCl3.
Branca, Mathieu; Alezra, Valérie; Kouklovski, Cyrille; Archirel, Pierre
Tetrahedron 64:1743−1752 (2008)
 
238. Does Water Condense in Hydrophobic Cavities? A Molecular Simulation Study of Hydration in Heterogeneous Nanopores.
Cailliez, F. ; Stirnemann, G. ; Boutin, A. ; Demachy, I. ; Fuchs, A.
J. Phys. Chem. C 112:10435−10445 (2008)
  
239. Thermodynamics of water intrusion in nanoporous hydrophobic solids.
Cailliez, F. ; Trzpit, M. ; Soulard, M. ; Demachy, I. ; Boutin, A. ; Patarin, J. ; Fuchs, A.
Phys. Chem. Chem. Phys. 10:4817−26 (2008)
  
240. Sensitivity of a Titan ionospheric model to the ion-molecule reaction parameters.
Carrasco, N.; Alcaraz, C.; Dutuit, O.; Plessis, S.; Thissen, R.; Vuitton, V.; Yelle, R.; Pernot, P.
Planet. Space Sci. 56:1644−1657 (2008)
  
241. Toward a Reduction of the Bimolecular Reaction Model for Titan's Ionosphere.
Carrasco, N.; Plessis, S.; Dobrijevic, M.; Pernot, P.
Int. J. Chem. Kinet. 40:699−709 (2008)
 
242. Thermodynamics of guest-induced structural transitions in hybrid organic-inorganic frameworks.
Coudert, Francois-Xavier; Jeffroy, Marie; Fuchs, Alain H; Boutin, Anne; Mellot-Draznieks, Caroline
JACS 130:14294−302 (2008)
  
243. Epistemic bimodality and kinetic hypersensitivity in photochemical models of Titan's atmosphere.
Dobrijevic, M.; Carrasco, N.; Hebrard, E.; Pernot, P.
Planet. Space Sci. 56:1630−1643 (2008)
  
244. Structural changes in nanoporous solids due to fluid adsorption: thermodynamic analysis and Monte Carlo simulations.
Jeffroy, Marie; Fuchs, Alain H; Boutin, Anne
Chem. Commun. :3275−7 (2008)
  
245. Formation and solvation dynamics of electrons in polyols.
Lampre, I.; Bonin, J.; Soroushian, B.; Pernot, P.; Mostafavi, M.
J. Mol. Liq. 141:124−129 (2008)
  
246. Comparison of solvation dynamics of electrons in four polyols.
Lampre, I.; Pernot, P.; Bonin, J.; Mostafavi, M.
Radiat. Phys. Chem. 77:1183−1189 (2008)
  
247. Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline.
Nieto-Draghi, Carlos; Bocahut, Anthony; Creton, Benoit; Have, Pascal; Ghoufi, Aziz; Wender, Aurelie; Boutin, Anne; Rousseau, Bernard; Normand, Laurent
Mol. Simul. 34:211−230 (2008)
  
248. Anisotropic united-atoms (AUA) potential for alcohols.
Perez-Pellitero, Javier; Bourasseau, Emeric; Demachy, Isabelle; Ridard, Jacqueline; Ungerer, Philippe; Mackie, Allan D
J. Phys. Chem. B 112:9853−63 (2008)
  
249. Heterolytic bond dissociation in water: why is it so easy for C4H9Cl but not for C3H9SiCl?.
Su, Peifeng; Song, Lingchun; Wu, Wei; Shaik, Sason; Hiberty, Philippe C
J. Phys. Chem. A 112:2988−97 (2008)
  
250. A valence bond study of the low-lying states of the NF molecule.
Su, Peifeng; Wu, Wei; Shaik, Sason; Hiberty, Philippe C
ChemPhysChem 9:1442−52 (2008)
  
251. Mechanism and kinetics of hydrated electron diffusion.
Tay, Kafui a; Coudert, Francois-Xavier; Boutin, Anne
J. Chem. Phys. 129:054505 (2008)
  
252. Fragmentation branching ratios of highly excited hydrocarbon molecules CnH and their cations CnH+ (n<or=4).
Tuna, T; Chabot, M; Pino, T; Desesquelles, P; LePadellec, A; Martinet, G; Barat, M; Lucas, B; Mezdari, F; Montagnon, L; Van-Oanh, Nguyen-Thi; Lavergne, L; Lachaize, A; Carpentier, Y; Beroff, K
J. Chem. Phys. 128:124312 (2008)
  
253. Complex fluorescence of the cyan fluorescent protein: comparisons with the H148D variant and consequences for quantitative cell imaging.
Villoing, A.; Ridhoir, M.; Cinquin, B.; Erard, M.; Alvarez, L.; Vallverdu, G.; Pernot, P.; Grailhe, R.; Merola, F.; Pasquier, H.
Biochemistry 47:12483−92 (2008)
  
254. Solvation dynamics of electron produced by two-photon ionization of liquid polyols. II. Propanediols.
** Bonin J., Lampre I., Pernot P. & Mostafavi M.
J. Phys. Chem. A 111:4902−4913 (2007)
255. Uncertainty analysis of bimolecular reactions in Titan ionosphere chemistry model.
** Carrasco N., Dutuit O., Thissen R., Banaszkiewicz M. & Pernot P.
Planet. Space Sci. 55:141−157 (2007)
256. Kinetics study of the solvated electron decay in THF using laser-synchronised picosecond electron pulse.
** De Waele V., Sorgues S., Pernot P., Marignier J.-L. & Mostafavi M.
Nucl. Sci.Tech. 18:10−15 (2007)
257. Methodology for the calculation of the potential of mean force for a cation-pi complex in water.
** Ghoufi A., Archirel P., Morel J. P., Morel-Desrosiers N., Boutin A. & Malfrey P.
ChemPhysChem 8:1648−1656 (2007)
258. Temperature effect on the absorption spectrum of the hydrated electron paired with a lithium cation in deuterated water.
** Lin M., Kumagai Y., Lampre I., Coudert F.-X., Muroya Y., Boutin A., Mostafavi M. & Katsumura Y.
J. Phys. Chem. A 111:3548−3553 (2007)
259. Superoxide radical anions protect enkephalin from oxidation if the amine group is blocked.
** Mozziconacci O., Mirkowski J., Rusconi F., Pernot P., Bobrowski K. & Houee-Levin C.
Free Radical Bio. Med. 43:229−240 (2007)
260. Gas phase protonation of a b g dicarbonyls: thermochemistry and structures.
Akrour A., Chikh ZZ., Djazi F., Elbannay M., Berruyer F. & Bouchoux G.
Int J. Mass Spectrom. 267:63−80 (2007)
261. Etude des propriétés dynamiques des fluides confinés par Diffusion Quasi-élastique de Neutrons.
Alba-Simionesco C.
J. Phys. IV Collection, EDP Sciences, Les Ulis SFN 8:4360 (2007)
262. Microscopic interpretation of a pure chemical contribution to the soret effect.
Artola P.A. & Rousseau B.
Phys. Rev. Lett. 98:125901 (2007)
263. Classical and Distonic Radical Cation : A Valence Bond Approach.
Bouchoux G., Berruyer F., Hiberty P.C. & Wu W.
Chem-Eur J. 13:2912−2919 (2007)
264. Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator.
Brill M.R., Gatti F., Lauvergnat D. & Meyer H.-D.
Chem. Phys. 338:186−199 (2007)
265. Modeling of branching ratio uncertainty in chemical networks by Dirichlet distributions.
Carrasco N. & Pernot P.
J. Phys. Chem. A 111:3507−3512 (2007)
266. Simulation chamber studies of the atmospheric oxidation of 2-methyl-3-buten-2-ol: Reaction with hydroxyl radicals and ozone under a variety of conditions.
Carrasco N., Doussin J. F., O'Connor M., Wenger J. C., Picquet-Varrault B., Durand-Jolibois R. & Carlier P.
J. Atmos. Chem. 56:33−55 (2007)
267. Kinetic and mechanistic study of the reaction of sabinaketone with OH radicals.
Carrasco N., Picquet-Varrault B. & Doussin J.F.
Int. J. Chem. Kinetics sous presse: (2007)
268. Molecular simulation of the adsorption and structure of benzene confined in "mesoporous silicas”.
Coasne B., Alba-Simionesco C., Audonnet F., Dosseh G. & Gubbins K. E.
Adsorption 13:485−490 (2007)
269. Spatial correlations in the dynamics of glassforming liquids: Experimental determination of their temperature dependence.
Dalle-Ferrier C., Thibierge C., Alba-Simionesco C., Berthier L., Biroli G., Bouchaud J.-P., Ladieu F., L'Hote D. & Tarjus G.
Phys.Rev. E sous presse: (2007)
270. Molecular simulation of the solubility and diffusion of carbon dioxide and hydrogen sulfide in polyethylene melts (special issue).
Faure F., Rousseau B., Lachet V. & Ungerer P.
Fluid Phase Equilibr. 261:168−175 (2007)
271. A survey of recent developments in ab initio valence bond theory.
Hiberty P.C. & Shaik S.
J. Comput. Chem. 28:137−151 (2007)
272. Ab Initio conformational study of the P-6 potential surface: Evidence for a low-lying one-electron-bonded isomer.
Hiberty P.C. & Volatron F.
Heteroatom Chem 18:129−134 (2007)
273. The physical origin of large covalent-ionic resonance energies in some two-electron bonds.
Hiberty P.C., Ramozzi R., Wu W. & Shaik S.
Faraday Discuss. 135:261−272 (2007)
274. Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections.
Ibergay C., Ghoufi A., Goujon F., Ungerer P., Boutin A., Rousseau B. & Malfreyt P.
Phys. Rev. E 75:051602 (2007)
275. Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt.
Lahmar F. & Rousseau B.
Polymer 48:3584−3592 (2007)
276. A simple and efficient evolution operator for time-dependent Hamiltonians: the Taylor expansion.
Lauvergnat D., Blasco S., Chapuisat X. & Nauts A.
J. Chem. Phys. 126:204101−204110 (2007)
277. Influence of surface interactions on the dynamics of the glass former ortho-terphenyl confined in nanoporous silica.
Le Quellec C., Dosseh G., Audonnet F., Brodie-Linder N., Alba-Simionesco C., Haussler W. & Frick B.
Eur. Phys. J.-Special Topics 141:11−18 (2007)
278. 2,2'-Biphosphinines and 2,2'-bipyridines in homoleptic dianionic Group 4 complexes and neutral 2,2'-biphosphinine Group 6 d6 metal complexes: octahedral versus trigonal-prismatic geometries.
Lesnard H., Cantat T., Le Floch P., Demachy I. & Jean Y.
Chem-Eur J. 13:2953−2965 (2007)
279. NOT gate in a cis-trans photoisomerization model.
Ndong M., Bomble L., Sugny D., Justum Y. & Desouter-Lecomte M.
Phys. Rev. A 76:2843−2850 (2007)
280. Optimal control simulation of the Deutsch-Jozsa algorithm in a two-dimensional double well coupled to an environment.
Ndong M., Lauvergnat D., Chapuisat X. & Desouter-Lecomte M.
J. Chem. Phys. 126:Art.No.244505 (2007)
281. Influence of pressure on the Boson peak: Stronger than elastic medium transformation.
Niss K., Begen B., Frick B., Ollivier J., Beraud A., Sokolov A., Novikov V. N. & Alba-Simionesco C.
Phys. Rev. Lett. 99:Art.No.055502 (2007)
282. On the correlation between fragility and stretching in glass-forming liquids.
Niss K., Dalle-Ferrier C., Tarjus G. & Alba-Simionesco C.
J. Phys.-Condens. Mat. 19:doi:10.1088/0953−8984/19/7/076102 (2007)
283. Ex vivo fluorescence imaging of normal and malignant urothelial cells to enhance early diagnosis.
Steenkeste K., Lecart S., Deniset A., Pernot P., Eschwege P., Ferlicot S., Leveque-Fort S., Briandet R. & Fontaine-Aupart M. P.
Photochem. Photobiol. 83:1157−1166 (2007)
284. A valence bond study of the dioxygen molecule.
Su P., Song L., Wu W., Hiberty P.C. & Shaik S.
J. Comput. Chem. 28:185−197 (2007)
285. The Menshutkin Reaction H3N + CH3Cl -> H3NCH3+ + Cl- in the Gas Phase and in Aqueous Solution: A Valence Bond Study.
Su P., Ying F., Wu W., Hiberty P.C. & Shaik S.
ChemPhysChem 8:2603−2614 (2007)
286. Laser control in open molecular systems: STIRAP and Optimal Control.
Sugny D., Ndong M., Lauvergnat D., Justum Y. & Desouter-Lecomte M.
J. Photochem. Photobiol. A: Chem. 190:359−371 (2007)
287. The effect of local defects on water adsorption in silicalite-1 zeolite: a joint experimental and molecular simulation study.
Trzpit, M. ; Soulard, M. ; Patarin, J. ; Desbiens, N. ; Cailliez, F. ; Boutin, A. ; Demachy, I. ; Fuchs, A.
Langmuir 23:10131−10139 (2007)
  
288. Molecular simulation applied to fluid properties in the oil and gas industry.
Ungerer P., Nieto-Draghi C., Lachet V., Wender A., Di-Lella A., Boutin A., Rousseau B. & Fuchs A.H.
Mol. Simulat. 33:287−304 (2007)
289. Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions.
Ungerer P., Nieto-Draghi C., Rousseau B., Ahunbay G. & Lachet V.
J. Mol. Liq. 134:71−89 (2007)
290. Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer I: Hamiltonian setup and analysis of the ground vibrational state.
Vendrell O., Gatti F., Lauvergnat D. & Meyer H.-D.
J. Chem. Phys. 127:99−115 (2007)
291. Molecular simulation studies of water physisorption in zeolites.
** Di-Lella A., Desbiens N., Boutin A., Demachy I., Ungerer P., Bellat J. P. & Fuchs A.H.
Phys. Chem. Chem. Phys. 8:5396 (2006)
292. Reactions of v-substituted polyoxometalates with L-cysteine.
** Keita B., Mbomekalle I. M., de Oliveira P., Ranjbari A., Justum Y., Nadjo L. & Pompon D.
J. Clust. Sci., numéro spécial polyoxométallates 17:221−233 (2006)
293. Solvation Dynamics of the Electron Produced by Two-Photon Ionization of Liquid Polyols. 1. Ethylene Glycol.
** Soroushian B., Lampre I., Bonin J., Pernot P., Pommeret S. & Mostafavi M.
J. Phys. Chem. A 110:1705−1717 (2006)
294. Molecular dynamics simulations of electron-Alkali cation pairs in bulk water.
** Coudert F.-X., Archirel P. & Boutin A.
J. Phys. Chem. B 110:607−615 (2006)
295. Geminate recombination measurements of solvated electron in THF using laser-synchronized picosecond electron pulse.
** De Waele V. , S. Sorgues, Pernot P., Marignier J.L., Monard H., Larbre J.P. & Mostafavi M.
Chem. Phys. Lett. 423:30−34 (2006)
296. Monitoring protein interactions in the living cell through the fluorescence decays of the cyan fluorescent protein.
** Grailhe R., Merola F., Ridard J., Couvignou S., Le Poupon C., Changeux J. P. & Laguitton-Pasquier H.
ChemPhysChem 7:1442−1454 (2006)
297. Effects of confinement on freezing and melting.
Alba-Simionesco C., Coasne B., Dosseh G., Dudziak G., Gubbins K. E., Radhakrishnan R. & Sliwinska-Bartkowiak M.
J. Phys.-Condens. Mat. 18:R15−R68 (2006)
298. Tropospheric degradation of 2-hydroxy-2-methylpropanal, a photo-oxidation product of 2-methyl-3-buten-2-ol: Kinetic and mechanistic study of its photolysis and its reaction with OH radicals.
Carrasco N., Doussin J. F., Picquet-Varrault B. & Carlier P.
Atmos. Environ. 40:2011−2019 (2006)
299. Experimental and theoretical study of the reaction of OH radical with sabinene.
Carrasco N., Rayez M. T., Rayez J. C. & Doussin J. F.
Phys. Chem. Chem. Phys. 8:3211−3217 (2006)
300. Gaseous and particulate products from the atmospheric ozonolysis of a biogenic hydrocarbon, sabinene.
Chiappini L., Carrasco N., Temine B., Picquet-Varrault B., Durand-Jolibois R., Wenger J. C. & Doussin J. F.
Environ. Chem. 3:286−296 (2006)
301. Confinement effect on the hydrated electron behaviour.
Coudert F.-X. & A. Boutin
Chem. Phys. Lett. 428:68−72 (2006)
302. Dipole moment, hydrogen bonding and IR spectrum of confined water.
Coudert F.-X., Vuilleumier R. & Boutin A.
ChemPhysChem 7:2464−2467 (2006)
303. Fluid-wall interactions effects on the dynamical properties of confined orthoterphenyl.
Dosseh G., Le Quellec C., Brodie-linder N., Alba-Simionesco C., Haeussler W. & Levitz P.
J. Non-Cryst. Solids 352:4964−4968 (2006)
304. On a variational approach to the Soret coefficient.
Farago J., Rousseau B. & Artola P. A.
J. Chem. Phys. 125:164508 (2006)
305. Development and application of molecular simulation methods for the screening of industrial zeolite adsorbents.
Fuchs A. H., Boutin A., Teuler J. M., Di Lella A., Wender A., Tavitian B. & Ungerer P.
Oil & Gas Sci.Technol. 61:571 (2006)
306. Barriers of hydrogen abstraction vs halogen exchange : an experimental manifestation of charge-shift bonding.
Hiberty P. C., Megret C., Song L., Wu W. & Shaik S.
J. Am. Chem. Soc 128:2836−2843 (2006)
307. Quantum dynamics simulations of photodissociation reactions.
Lasorne B., Bacchus-Montabonel M. C., Vaeck N. & Desouter-Lecomte M.
Int. J. Quantum. Chem. 106:670−675 (2006)
308. Dynamics of complex molecular systems with numerical kinetic energy operators in generalized coordinates.
Lauvergnat D., Baloitcha E., Dive G. & Desouter-Lecomte M.
Chem. Phys. 326:500−508 (2006)
309. Mechanism of C-O activation in dimethoxyethane cationic iron complexes.
Le Caer S., Heninger M., Pernot P. & Mestdagh H.
J. Phys. Chem. A 110:9654−9664 (2006)
310. Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1-and 2-methylnaphthalene.
Lisal M., Nezbeda I., Ungerer P., Teuler J. M. & Rousseau B.
J. Phys. Chem. B 110:12083−12088 (2006)
311. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties.
Nieto-Draghi C., Ungerer P. & Rousseau B.
J. Chem. Phys. 125: (2006)
312. Effects of density and temperature on correlations between fragility and glassy properties.
Niss K. & Alba-Simionesco C.
Phys. Rev. B 74: (2006)
313. Quantum dynamics around a non planar conical intersection in vinoxy radical relaxation.
Piechowska-Strumik K., Lauvergnat D., Bacchus-Montabonel M.-C. & Desouter-Lecomte M.
Chem. Phys. Lett. 425:16−21 (2006)
314. Far-infrared spectroscopy of small polycyclic aromatic hydrocarbons.
Pirali O., Van-Oanh N. T., Parneix P., Vervloet M. & Brechignac P.
Phys. Chem. Chem. Phys. 8:3707−3714 (2006)
315. Identity S(N)2 reactions X- + CH3X ® XCH3 + X- (X= F, Cl, Br, and I) in vacuum and in aqueous solution: A Valence Bond Study.
Song L., W. Wu, Hiberty P.C. & Shaik S.
Chem-Eur J. 12:7458−7466 (2006)
316. Laser control in a bifurcating region.
Sugny D., Kontz C., Ndong M., Justum Y., Dive G. & Desouter-Lecomte M.
Phys. Rev. A 74:Art.No.053411nov2006. (2006)
317. Photofragmentation of the fluorene cation: II. Determination of the H-loss energy-dependent rate constant.
Van-Oanh N-T, Desesquelles P. & Brechignac Ph.
J. Phys. Chem. A 110:5599−5606 (2006)
318. Photofragmentation of the fluorene Cation : I. new experimental procedure using sequential multiphoton absorption.
Van-Oanh N-T., Desesquelles P., Douin S. & Brechignac Ph.
J. Phys. Chem. A 110:5592−5598 (2006)
319. Phase diagram and glass transition of confined benzene.
Xia Y. D., Dosseh G., Morineau D. & Alba-Simionesco C.
J. Phys. Chem. B 110:19735−19744 (2006)
320. Molecular dynamics simulations of the temperature and density dependence of the absorption spectra of hydrated electron and solvated silver atom in water.
** Boutin A., Spezia R., Coudert F.-X. & Mostafavi M.
Chem. Phys. Lett. 409:219−223 (2005)
321. Cyan fluorescent protein : molecular dynamics, simulations, and electronic absorption spectrum.
** Demachy I., Ridard J., Laguitton-Pasquier H., Durnerin E., Vallverdu G., Archirel P. & Levy B.
J. Phys. Chem. B 109:24121−24133 (2005)
322. Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study.
** Desbiens N., Boutin A. & Demachy I.
J. Phys. Chem. B 109:24071−24076 (2005)
323. Water condensation in hydrophobic nanopores.
** Desbiens N., Demachy I., Fuchs A.H., Kirsch-Rodeschini H., Soulard M. & Patarin J.
Angew. Chem. Int. Ed. 44:5310−5313 (2005)
324. Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation.
Ahunbay M. G., Kranias S., Lachet V. & Ungerer P.
Fluid Phase Equilibr. 228-229:311−319 (2005)
325. Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. III. Polyaromatic and Naphthenoaromatic Hydrocarbons.
Ahunbay M. G., Perez-Pellitero J., Contreras-Camacho R. O., Teuler J.M., Ungerer P., Mackie A. D. & Lachet V.
J. Phys. Chem. B 109:2970−2976 (2005)
  
326. Adsorption of water in zeolite sodium-Faujasite. A molecular simulation study.
Beauvais C., Boutin A. & Fuchs A.H.
C.R. Chimie 8:485 (2005)
327. Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules.
Bouchoux G., Leblanc D., Bertrand W., McMahon T. B., Szulejko J. E., Berruyer-Penaud F., Mo O. & Yanez M.
J. Phys. Chem. A 109:11851−11859 (2005)
328. Dynamics of the helium atom close to the full fragmentation threshold: Ionization excitation.
Bouri C., Selles P., Malegat L., Teuler J. M., Njock M. K. & Kazansky A. K.
Phys. Rev. A 72:11 (2005)
 
329. Dynamical properties of toluene and ortho-terphenyl confined in MCM-41 and SBA-15 mesoporous materials.
Dosseh G., Brodie-Linder N., Frick B., Le Quellec C., Morineau D. & Alba-Simionesco C.
Annales de Chimie (Cachan, France) 30:365−373 (2005)
330. Energy profile fluctuations in dissipative nonequilibrium stationary states.
Farago J.
J. Stat. Phys. 118:373−405 (2005)
331. Inelastic neutron scattering for investigating the dynamics of confined glass-forming liquids.
Frick B., Alba-Simionesco C., Dosseh G., Le Quellec C., Moreno A. J., Colmenero J., Schoenhals A., Zorn R., Chrissopoulou K., Anastasiadis S. H. & Dalnoki-Veress K.
J. Non-Cryst. Solids 351:2657−2667 (2005)
332. Interfacial structure of an H-bonding liquid confined into silica nanopore with surface silanols.
Guegan R., Morineau D. & Alba-Simionesco C.
Chem. Phys. 317:236−244 (2005)
333. Some answers to frequently asked questions about the distortive tendencies of p-electronic system.
Hiberty P. C. & Shaik S.
Theor. Chem. Acc. 114:169−181 (2005)
334. Dielectric and shear mechanical alpha and beta relaxations in seven glass-forming liquids.
Jakobsen B., Niss K. & Olsen N. B.
J. Chem. Phys. 123:Art.No.234510 (2005)
335. Wave packets in a bifurcating region of an energy landscape : Diels Alder dimerization of cyclopentadiene.
Lasorne B., Dive G. & Desouter-Lecomte M.
J. Chem. Phys. 122:1−10(184304) (2005)
336. Influence of extra-framework cations on the diffusion of alkanes in silicalite: Comparison between quasi-elastic neutron scattering and molecular simulations.
Leroy F. & Jobic H.
Chem. Phys. Lett. 406:375−380 (2005)
337. Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics.
Nieto-Draghi C., Avalos J. B. & Rousseau B.
J. Chem. Phys. 122:Art.No.114503 (2005)
338. Dielectric and shear mechanical relaxations in glass-forming liquids: A test of the Gemant-DiMarzio-Bishop model.
Niss K., Jakobsen B. & Olsen N. B.
J. Chem. Phys. 123:Art.No.234510 (2005)
339. Charge-shift bonding - a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach.
Shaik S., Danovich D., Silvi B., Lauvergnat D. & Hiberty P.C.
Chem-Eur J. 11:6358−6371 (2005)
340. Dynamical heterogeneity in glass-forming toluene: Comparison of bulk and confined conditions by quasielastic neutron scattering and molecular dynamics simulations.
Teboul V. & Alba-Simionesco C.
Chem. Phys. 317:245−252 (2005)
341. Intramolecular anharmonicity in the naphthalene molecule : thermodynamics and spectral effects.
Van-Oanh N. -T., Parneix P. & Brechignac Ph.
Phys. Chem. Chem. Phys. 7:1779 (2005)
342. Force field optimisation for organic mercury compounds.
** Lagache M., Ridard J., Ungerer P. & Boutin A.
J. Phys. Chem. B 108:8419−8426 (2004)
343. Pulse radiolysis study of solvated electron pairing with earth alkaline metals in THF. 3 - splitting of p-like excited states of solvated electron perturbed by metal cations.
** Renou F., Archirel P., Pernot P., Levy B. & Mostafavi M.
J. Phys. Chem. A 108:987−995 (2004)
344. Formation and geminate recombination of solvated electron upon two-photon ionisation of ethylene glycol.
** Soroushian B., Lampre I., Pernot P., De Waele V., Pommeret S. & Mostafavi M.
Chem. Phys. Lett. 394:313−317 (2004)
345. Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water.
** Spezia R., Nicolas C., Archirel P. & Boutin A.
J. Chem. Phys. 120:5261−5268 (2004)
346. Reactivity of an excess electron with monovalent cations in bulk water by mixed quantum classical molecular dynamics simulations.
** Spezia R., Nicolas C., Coudert F.-X., Archirel P., Vuilleumier R. & Boutin A.
Mol. Simulat. 30:749−754 (2004)
347. Structural dynamics and reactivity of a cationic mono(acridyl)bis(arginyl)porphyrin : A spectroscopic study down to femtoseconds.
** Steenkeste K., Enescu M., Tfibel F., Pernot P., Far S., Perree-Fauvet M. & Fontaine-Aupart M.-P.
Phys. Chem. Chem. Phys. 6:3299−3308 (2004)
348. Scaling out the density dependence of the a -relaxation in glass-forming polymers.
Alba-Simionesco C., Cailliaux-Chauty A., Alegria A. & Tarjus G.
Europhys. Lett. 68: (2004)
349. A numerical evidence for nonframework cation redistribution upon water adsorption in faujasite zeolite.
Beauvais C., Boutin A. & Fuchs A.H.
ChemPhysChem 5:1791 (2004)
350. Distribution of sodium cations in faujasite-type zeolite : a canonical parallel tempering simulation study.
Beauvais C., Guerrault X., Coudert F.-X., Boutin A. & Fuchs A.H.
J. Phys. Chem. B 108:399 (2004)
351. Structure, reactivity and thermochemical properties of protonated lactic acid.
Berruyer-Penaud F., Bouchoux G., Payen O. & Sablier M.
J. Mass Spectrom. 39:613−620 (2004)
352. Obtaining thermochemical data by the extended kinetic method.
Bouchoux G., Sablier M. & Berruyer-Penaud F.
J. Mass Spectrom. 39:986 (2004)
353. What makes the trifluoride anion F-3(-) so special ? A breathing-orbital valence bond ab initio study.
Braida B. & Hiberty P.C.
J. Am. Chem. Soc. 126:14890−14898 (2004)
354. Optimized intermolecular potential for aromatic hydrocarbons based on Anisotropic United Atoms. I. Benzene.
Contreras-Camacho R.O., Ungerer P., Boutin A. & Mackie A.D.
J. Phys. Chem. B 108:14109−14114 (2004)
355. Optimized intermolecular potential for aromatic hydrocarbons based on Anisotropic United Atoms.2. Alkylbenzenes and styrene.
Contreras-Camacho R.O., Ungerer P., G. Ahunbay, Lachet V., Perez-Pellitero J. & Mackie A.D.
J. Phys. Chem. B 108:14115−14123 (2004)
356. Conversion of polycyclic aromatic hydrocarbons to graphite and diamond at high pressures.
Davydov V.A., Rakhmanina A.V., Agafonov V., Narymbetov B., Boudou J.-P. & Szwarc H.
Carbon 42:261−269 (2004)
357. A dissociative mechanism for phosphine exchange in quadruply bonded bimetallic complexes.
Demachy I., Jean Y. & Lledos A.
New J. Chem. 28:1494−1498 (2004)
358. Influence of molecular weight on fast dynamics and fragility of polymers.
Ding Y.F., Novikov V. N., Sokolov A. P., Cailliaux A., Dalle-Ferrier C., Alba-Simionesco C. & Frick B.
Macromolecules 37:9264−9272 (2004)
359. On the absorption spectrum and stability of Ag$_3^{2+}$ in aqueous solution.
Dubois V., Seijo M. & Archirel P.
Chem. Phys. Lett. 389:150−154 (2004)
360. Power fluctuations in stochastic models of dissipative systems.
Farago J.
Physica A 331:69−89 (2004)
361. Monte Carlo versus molecular dynamics simulations in heterogeneous systems : an application to the n-pentane liquid-vapor interface.
Goujon F., Malfreyt P., Simon J.-M., A. Boutin, Rousseau B. & Fuchs A.H.
J. Chem. Phys. 121:12559−12571 (2004)
362. Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis-polybutadiene.
Guerrault X., Rousseau B. & Farago J.
J. Chem. Phys. 121:6538−6546 (2004)
363. The distortive tendencies of p-electronic systems, their relationship to isoelectronic s-bonded analogs, and observables : A description free of the classical paradoxes.
Hiberty P.C. & Shaik S.
Phys. Chem. Chem. Phys. 6:224 (2004)
364. Exactly solvable potentials for some triatomic molecular systems.
Hounkonnou M. N., Sodoga K., Justum Y. & Lauvergnat D.
J. Phys. B : At. Mol. Opt. Phys. 37:1859−1872 (2004)
365. Prediction of thermodynamic derivative properties of natural condensate gases at high pressure by Monte Carlo simulation.
Lagache M., Ungerer P. & Boutin A.
Fluid Phase Equilibr. 220:211 (2004)
366. Nonadiabatic interactions in wave packet dynamics of the bromoacetyl chloride photodissociation.
Lasorne B., Bacchus-Montabonel M.-C., Vaeck N. & Desouter-Lecomte M.
J. Chem. Phys. 120:1271−1278 (2004)
367. Cumulative isomerization probability by various transition state wave packet methods including the MCTDH algorithm. Benmark HCN-CNH isomerization.
Lasorne B., Gatti F., Baloitcha E., Meyer H.-D. & Desouter-Lecomte M.
J. Chem. Phys. 121:644−654 (2004)
368. A harmonic adiabatic approximation to calculate vibrational states of ammonia.
Lauvergnat D. & Nauts A.
Chem. Phys. 305:105−113 (2004)
369. Self-diffusion of n-alkanes in MFI type zeolite using molecular dynamics simulations with an anisotropic united atom (AUA) forcefield.
Leroy F. & Rousseau B.
Mol. Simulat. 30:617−620 (2004)
370. Self-diffusion of n-alkanes in silicalite using molecular dynamics simulations. A comparison between rigid and flexible frameworks.
Leroy F., Rousseau B. & Fuchs A.H.
Phys. Chem. Chem. Phys. 6:775−783 (2004)
371. Type A versus Type B Glass Formers: NMR Relaxation in Bulk and Confining Geometry.
Lusceac S. A., Koplin C., Medick P., Vogel M., Brodie-Linder N., Le Quellec C., Alba-Simionesco C. & Roessler E. A.
J. Phys. Chem. B 108:16601−16605 (2004)
372. Structure of liquid and glassy methanol confined in cylindrical pores.
Morineau D. , Guegan R., Xia Y. & Alba-Simionesco C.
J. Chem. Phys. 121:1466−1473 (2004)
373. Dynamical and structural properties of benzene in supercritical water.
Nieto-Draghi C., Avalos J.B., Contreras O., Ungerer P. & Ridard J.
J. Chem. Phys. 121:10566 (2004)
374. Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane-ferrierite system revisited.
Pascual P. & Boutin A.
Phys. Chem. Chem. Phys. 6:2015 (2004)
375. Adsorption of linear alkanes in zeolite ferrierite from molecular simulation.
Pascual P., Boutin A., Ungerer P., Tavitian B. & Fuchs A.H.
Mol. Simulat. 30:593−599 (2004)
376. Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites. II. Prediction of alkenes adsorption and alkane/alkene selectivity in silicalite.
Pascual P., Ungerer P., Tavitian B. & Boutin A.
J. Phys. Chem. B 108:393 (2004)
377. Structural flexibility of formally d(10) [M(biphosphinine)(2)](q) complexes.
Perron H., Moores A., Demachy I., Lledos A., Jean Y. & Le Floch P.
New J. Chem. 28:838−842 (2004)
378. The role of molecular interactions in the change of sign of the Soret coefficient.
Rousseau B., Nieto-Draghi C. & Avalos J. Bonet
Europhys. Lett. 67:976−982 (2004)
379. Torsion induced phase transitions in fluids confined between chemically decorated substrates.
Sacquin-Mora S., Fuchs A.H. & Schoen M.
J. Chem. Phys. 121:9077−9086 (2004)
380. Valence bond theory, its history, fundamentals, and applications: A primer.
Shaik S. & Hiberty P. C.
Rev. Comp. Chem. 20:1−100 (2004)
381. Theoretical study of neutral dipolar atom in water : structure, spectroscopy and formation of an excitonic state.
Spezia R., Coudert F.-X. & Boutin A.
Mod. Phys. Lett. B 18:1327−1345 (2004)
382. Valence bond calculations of hydrogen transfer reaction : a general predictive pattern derived from theory.
Su P., Song L., Wu W., Hiberty P.C. & Shaik S.
J. Am. Chem. Soc. 126:13539−13549 (2004)
383. Disentangling density and temperature effects in the viscous slowing down of glassforming liquids.
Tarjus G., Kivelson D., Mossa S. & Alba-Simionesco C.
J. Chem. Phys. 120:6135 (2004)
384. Two empirical equations of state for liquids to improve p,V,T data representation and physical consistency.
Toscani S. & Szwarc H.
J. Chem. Eng. Data 49:163−172 (2004)
385. Role of nuclearity-dependent properties of small clusters in the nucleation process and thermal hysteresis at the phase transition.
** Belloni J. & Pernot P.
J. Phys. Chem. B 107:7299−7302 (2003)
386. An optimized potential for phase equilibria calculation for ketone and aldehyde molecular fluids.
** Kranias S., Pattou D., Levy B. & Boutin A.
Phys. Chem. Chem. Phys. 5:4175−4179 (2003)
387. Molecular simulation of a hydrated electron at different thermodynamic state points.
** Nicolas C., Boutin A., Levy B. & Borgis D.
J. Chem. Phys. 118:9689 (2003)
388. Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites. I. Reinvestigation of alkanes adsorption in silicalite by grand canonical Monte Carlo simulation.
** Pascual P., Ungerer P., Tavitian B., Pernot P. & Boutin A.
Phys. Chem. Chem. Phys. 5:3684−3693 (2003)
389. Solvated electron pairing with earth alkaline-metals in THF. I Formation and structure of the pair with divalent magnesium.
** Renou F., Mostafavi M., Archirel P., Bonazzola L. & Pernot P.
J. Phys. Chem. A 107:1506−1516 (2003)
390. Solvated electron pairing with earth alkaline metals in THF. 2. Reactivity of the (MgII, e-s) pair with aromatic and halogenated hydrocarbon compounds.
** Renou F., Pernot P., Bonin J., Lampre I. & Mostafavi M.
J. Phys. Chem. A 107:6587−6593 (2003)
391. Confinement of molecular liquids : consequences on thermodynamic, static and dynamical properties of benzene and toluene.
Alba-Simionesco C., Dosseh G., Dumont E., Geil B., Morineau D., Frick B., Teboul V. & Xia Y.
Eur. Phys. J. E 12:19−28 (2003)
392. Relaxation structurale et liquides vitrifiables.
Alba-Simionesco C., Krakoviack V. & Tolle A.
J. Phys. IV 111:311−341 (2003)
393. Non-adiabatic effects in the photodissociation of bromoacetyl chloride.
Bacchus-Montabonel M.-C., Vaeck N., Lasorne B. & Desouter-Lecomte M.
Chem. Phys. Lett. 374:307−313 (2003)
394. Quantum study of the internal rotation study of the methanol in full dimensionality (1+11D) : a harmonic adiabatic approximation.
Blasco S. & Lauvergnat D.
Chem. Phys. Lett. 373:344−349 (2003)
395. A DFT study of the magnetic properties and the iron-iron interaction in the Cp2Fe2(m-h1-S2, m-h2-S2) and Cp2Fe2(m-(h2, h1)-S2)2 isomers of Cp2Fe2S4 complexes.
Blasco S., Demachy I., Jean Y. & Lledos A.
J. Mol. Struct. (Theochem) 621:113−118 (2003)
396. Protonation Thermochemistry of a,w-alkanediols in the gas phase : A Theoretical Study.
Bouchoux G. & Berruyer-Penaud F.
J. Phys. Chem. A 107:7931−7937 (2003)
397. New optimization method for intermolecular potentials. Optimization of a new anisotropic united atoms potential for olefins. Prediction of equilibrium properties.
Bourasseau E., Haboudou M., Boutin A., Fuchs A.H. & Ungerer P.
J. Chem. Phys. 118:3020 (2003)
398. A Simplified G2 scheme for determining electron affinities of covalent bonds. Application to the disulfide bond RS-SR' (R, R' : H, CH3, C2H5).
Braida B. & Hiberty P.C.
J. Phys. Chem. A 106:4741 (2003)
399. Local structure and glass transition of polubutadiene up to 4GPa (Rapid Comm.).
Cailliaux A., Alba-Simionesco C., Frick B., Willner L. & Goncharenko I.
Phys Rev E 67:010802 (2003)
400. Cyclohexane and benzene confined in MCM-41 and SBA-15 : Confinement effects on freezing and melting.
Dosseh G., Xia Y. & Alba-Simionesco C.
J. Phys. Chem. B 107:6445−6453 (2003)
401. Influence of Density and Temperature on the Microscopic Structure and the Segmental Relaxation of Polybutadiene.
Frick B., Alba-Simionesco C., Andersen K. & Willner L.
Phys Rev E 67:51801 (2003)
402. Pressure dependence of the segmental relaxation of polybutadiene and polyisobutylene and influence of molecular weight.
Frick B., Dosseh G., Cailliaux A. & Alba-Simionesco C.
Chem. Phys. 292:311−323 (2003)
403. Synthesis of ditin hexathiophosphate Sn2P2S6 by low-energy ball-milling and monomode microwave.
Gasgnier M., Szwarc H. & Petit A.
Mater. Res. Bull. 38:1681−1694 (2003)
404. Low-energy ball-milling associated to a monomode microwave : a new route to synthesize manganese hexathiohypodiphosphate and to intercalate ionic species.
Gasgnier M., Szwarc H., Petit A., Clement R. & Riviere E.
Powder Techn. 131:241−249 (2003)
405. Vector parametrization, partial angular momenta and unusual commutation relations in physics.
Gatti F. & Nauts A.
Chem. Phys. 295:167−174 (2003)
406. Chromatographic separation and identification of a water-soluble dendritic methano[60]fullerene octadeca-acid.
Gharbi N., Burghardt S., Brettreich M., Herrenknecht C., Tamisie-Karolak S., Bensasson R.V., Szwarc H., Hirsch A., Wilson S. & Moussa F.
Anal. Chem. 75:4217−4422 (2003)
407. Myth and reality in the attitude toward valence bond (VB) : Are its "Failures" real ?.
Hiberty P.C. & Shaik S.
Helvetica Chim. Acta 86:1063 (2003)
408. A conversation on VB vs MO theory : A never ending rivalry ?.
Hoffmann R., Shaik S. & Hiberty P.C.
Accounts Chem. Res. 36:750 (2003)
409. Electronic against steric effects in distorted amides.
Jean Y., Demachy I., Maseras F. & Lledos A.
J. Mol. Struct. (Theochem) 632:131−144 (2003)
410. Crystallisation of heavy hydrocarbons from three synthetic condensate gases at high pressure.
Jensen M.R., Ungerer P., Weert B.D. & Behar E.
Fluid Phase Equilibr. 208:247−260 (2003)
411. Phase transformations in pressure polymerized C60.
Korobov M.V., Senyavin V.M., Bogachev A.G., Stukalin E.B., Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V. & Szwarc H.
Chem. Phys. Lett. 381:410−415 (2003)
412. Wave packet dynamics along bifurcating reaction paths.
Lasorne B., Dive G., Lauvergnat D. & Desouter-Lecomte M.
J. Chem. Phys. 118:5831−5840 (2003)
413. Why [CpW(CO)3]+ reduces H2 to dihydride.
Lesnard H., Demachy I., Jean Y. & Lledos A.
Chem. Comm. :850−851 (2003)
414. Methyl group dynamics in a confined glass.
Moreno A.J., Colmenero J., Alegria A., Alba-Simionesco C., Dosseh G., Morineau D. & Frick B.
Eur. Phys. J. E 12: (2003)
415. Liquids in confined geometry : How to connect changes in the structure factor to modifications of local order.
Morineau D. & Alba-Simionesco C.
J. Chem. Phys. 118:9389 (2003)
416. Transport properties of dimethyl sulfoxide aqueous solutions.
Nieto-Draghi C., Avalos-Bonet J. & Rousseau B.
J. Chem. Phys. 119:4782 (2003)
417. Dynamic and structural behavior of different rigid nonpolarizable models of water.
Nieto-Draghi C., Avalos-Bonet J. & Rousseau B.
J. Chem. Phys. 118:7954−7964 (2003)
418. Fluid phase transitions at chemically heterogeneous nonplanar solid substrates. Surface versus confinement effects.
Sacquin S., Schoen M. & Fuchs A.H.
J. Chem. Phys. 118:1453 (2003)
419. Nanoscopic liquid bridges exposed to a torsional strain.
Saquin-Mora S., Fuchs A.H. & Schoen M.
Phys Rev E 68:66103 (2003)
420. Aromaticity and Antiaromaticity: What Role Do Ionic Configurations Play in Delocalization and Induction of Magnetic Properties?.
Shurki A., Hiberty P.C., Dijkstra F. & Shaik S.
J. Phys. Org. Chem. 16:731 (2003)
421. An Accurate Barrier for the Hydrogen Exchange Reaction from Valence Bond Theory: Is this Theory Coming of Age?.
Song L., Wu W., Hiberty P.C., Danovich D. & Shaik S.
Chem-Eur J. 9:4540 (2003)
422. Molecular dynamics simulations of a silver atom in water : evidence for a dipolar excitonic state.
Spezia R., Nicolas C., Boutin A. & Vuilleumier R.
Phys. Rev. Lett. 91: (2003)
423. Locally preferred structure and Frustration in Glassforming Liquids : a clue to polymorphism.
Tarjus G., Alba-Simionesco C., Grousson M., Viot P. & Kivelson D.
J. Phys. : Condens. Matter. 15:1077−1084 (2003)
424. From organic geochemistry to statistical thermodynamics : the development of simulation methods for the petroleum industry.
Ungerer P.
Oil Gas Sci.Technol. 58:271 (2003)
425. Toward a qualitative understanding of the initial electron transfer site in Dawson-type heteropolyanions.
** Keita B., Jean Y., Levy B., Nadjo L. & Contant R.
New J. Chem. 26:1314−1319 (2002)
426. Camptothecine-guanine interactions: mechanism of charge transfer reaction upon photoexcitation.
** Steenkeste K., Guiot, E., Tfibel, F., Pernot, P., Merola, F., Georges, P., Fontaine-Aupart & M.P.
Chem. Phys. 275:93−108 (2002)
427. Temperature, density, and pressure dependence of relaxation times in supercooled liquids.
Alba-Simionesco C., Kivelson D. & Tarjus G.
J. Chem. Phys. 116:5033 (2002)
428. Rate coefficient determination in charge transfer reactions.
Bacchus-Montabonel M.-C., Baloitcha E., Desouter-Lecomte M. & Vaeck N.
Int. J. Mol. Sci. 3:176−189 (2002)
429. Cumulative reaction probability by constrained dynamics : H transfer in HCN, H2CO and H3CO.
Baloitcha E., Lasorne B., Lauvergnat D., Dive G., Justum Y. & Desouter-Lecomte M.
J. Chem. Phys. 117:727−739 (2002)
430. From chelating to bridging diphosphine ligands in quadruply-bonded bimetallic complexes : a non-dissociative phosphines exchange mechanism.
Blasco S., Demachy I., Jean Y. & Lledos A.
New J. Chem. 26:1118−1121 (2002)
431. Water confined between lamellar structures of AOT surfactant : An infrared investigation.
Boissiere J., Brubach B., Mermet A., Marzi G.d., Prouzet E. & Roy P.
J. Phys. Chem. B 106:1032−1035 (2002)
432. Thermochemistry and unimolecular reactivity of protonated a,w-aminoalcohols in the gaz phase.
Bouchoux G., Choret N., Berruyer-Penaud F. & Flammang R.
Int. J. Mass Spectrom. 217:195−230 (2002)
433. Prediction of equilibrium properties of cyclics alkanes by Monte-Carlo simulation. New anisotropic United Atoms Intermolecular potential. New transfer bias method.
Bourasseau E., Ungerer P. & Boutin A.
J. Phys. Chem. B 106:5483−5491 (2002)
434. Monte Carlo simulation of branched alkanes and long chain n-alkanes with anisotropic united atoms intermolecular potential.
Bourasseau E., Ungerer P., Boutin A. & Fuchs A.
Mol. Simulat. 28:317−336 (2002)
435. The aza-Payne rearrangement : a theoretical DFT study of the counterion and solvent effects.
Bouyacoub A. & Volatron F.
Eur. J. Org. Chem. :4143−4150 (2002)
436. Methyl substituent effects in [HnXXHn]+ three-electron-bonded radical cations (X= F, O; N, Cl, S, P; n=1-3). An ab initio theoretical study.
Braida B., Hazebroucq S. & Hiberty P.C.
J. Am. Chem. Soc. 124:2371−2378 (2002)
437. Stability, Metastability and Unstability of Three-Electron-Bonded Radical Anions. A Model ab initio Study.
Braida B., Thogersen L., Wu W. & Hiberty P.C.
J. Am. Chem. Soc. 124:11781−11790 (2002)
438. Memory kernels and effective Hamiltonians from time-dependent methods. II. Vibrational predissociation.
Brems V. & Desouter-Lecomte M.
J. Chem. Phys. 116:8318−8326 (2002)
439. Cation distribution in Faujasite-type zeolites : A test of semi-empirical force fields for Na cations.
Buttefey S., Boutin A. & Fuchs A.H.
Mol. Simulat. 28:1049 (2002)
440. Two- and four-electron-alkyne ligands in osmimium-cyclopentadienyle chemistry : consequences of the p®M interaction.
Carbo J.J., Crochet P., Esteruelas M.A., Jean Y., Lledos A., Lopez A.N. & Onate E.
Organometallics 21:305−314 (2002)
441. Monte-Carlo simulations of Ag2+ and Ag2 in aqueous solution.
Dubois V. & Archirel P.
J. Phys. Chem. B 106:12022−12030 (2002)
442. Fluid in mineral interfaces - Molecular simulations of structure and diffusion.
Dysthe D.K., Renard F., Porcheron F. & Rousseau B.
Geophys. Res. Lett. 29:13208−13211 (2002)
443. Electron transfer modeling in condensed phase by molecular dynamics : Application to optically excited methylene blue - guanine complex in water.
Enescu M., Ridard J., Gheorghe V. & Levy B.
J. Phys. Chem. B 106:176−184 (2002)
444. Phase Equilibria in the C60 + Ferrocene System and Solid-State Studies of the C60 Ferrocene Solvate.
Espeau P., Barrio M., Lopez D.O., Tamarit J.L., Ceolin R., Allouchi H., Agafonov V., Masin F. & Szwarc H.
Chem. Mat. 14:321−326 (2002)
445. Injected power fluctuations in Langevin equation.
Farago J.
J. Stat. Phys. 107:781−803 (2002)
446. Theoretical ab initio study of Xenon pentafluoride anion. Mechanism of Xenon pseudorotation.
Fleurat-Lessard P., Durupthy O. & Volatron F.
Chem. Phys. Lett. 363:505−508 (2002)
447. Pressure dependence of the Boson peak in poly(butadiene).
Frick B. & Alba-Simionesco C.
Appl. Phys. A 74:suppl.S549−S551 (2002)
448. Direct Monte Carlo simulations of the equilibrium properties of n-pentane liquid-vapor interface.
Goujon F., Malfreyt P., Boutin A. & Fuchs A.H.
J. Chem. Phys. 116:8106 (2002)
449. BOVB - A Modern Valence bond method that Includes dynamic correlation.
Hiberty P.C. & Shaik S.
Theor. Chem. Acc. 108:255−272 (2002)
450. One-dimensional quantum description of bending vibrations of HCN/CNH for high values of total angular momentum.
Justum Y., Gatti F., Lauvergnat D., Nauts A. & Chapuisat X.
Spectrochim. Acta A 58:649−661 (2002)
451. What can be learned from the mode-coupling schematic approach to experimental data ?.
Krakoviack V. & Alba-Simionesco C.
J. Chem. Phys. 117:2161 (2002)
452. Triarylpyridinium-functionalized terpyridyl ligands for photosensitized supramolecular architectures. Intercomponent coupling and photoinduced processes.
Laine P., Bedioui F., Amouyal E., Albin V. & Berruyer-Penaud F.
Chem-Eur J. 8:3162−3176 (2002)
453. Exact numerical computation of a kinetic energy operator in curvilinear coordinates.
Lauvergnat D. & Nauts A.
J. Chem. Phys. 116:8560−8570 (2002)
454. Wave packet propagation for constrained molecular systems. Spectroscopic applications to triatomic molecules.
Lauvergnat D., Justum Y., Desouter-Lecomte M. & Chapuisat X.
J. Mol. Struct. (Theochem) 577:1−16 (2002)
455. Successive reactions of iron carbonyl cations with dimethyl ether : direct cleavage versus rearrangement.
Le Caer S., Heninger M., Pernot P. & Mestdagh H.
Phys. Chem. Chem. Phys. 4:1855−1865 (2002)
456. Influence de l'énergie interne sur la réactivité de l'ion Fe(CO)2+ avec le diméthyléther, étudiée dans un spectromètre de masse FT-ICR.
Le Caer S., Pernot P., Heninger M. & Mestdagh H.
C. R. Acad. Sci. Chimie 5:119−125 (2002)
457. Finite-size and surface effects on the glass transition of liquid Toluene confined in cylindrical mesopores.
Morineau D., Xia Y. & Alba-Simionesco C.
J. Chem. Phys. 117:8966 (2002)
458. Solvent-free preparation of amides from acids and primary amines under microwave irradiation.
Perreux L., Loupy A. & Volatron F.
Tetrahedron 58:2155−2162 (2002)
459. Soret coefficient for liquid argon-krypton mixtures via equilibrium and nonequilibrium molecular dynamics : A comparison with experiments.
Perronace A., Ciccotti G., Leroy F., Fuchs A.H. & Rousseau B.
Phys Rev E 66:31201−31215 (2002)
460. Soret and mass diffusion measurements and molecular dynamics simulations of n-pentane--n-decane mixtures.
Perronace A., Leppla C., Leroy F., Rousseau B. & Wiegand S.
J. Chem. Phys. 116:3718−3729 (2002)
461. Structure of ultrathin confined n-alkane films (n=1, 4, 10) from Monte Carlo simulations.
Porcheron F., Rousseau B. & Fuchs A.H.
Mol. Phys. 100:2109−2119 (2002)
462. Monte Carlo simulation of a complex fluid confined to a pore with nanoscopically rough walls.
Porcheron F., Schoen M. & Fuchs A.H.
J. Chem. Phys. 116:5816 (2002)
463. Transport coefficients in xylene isomers.
Rousseau B. & Petravic J.
J. Phys. Chem. B 106:13010−13017 (2002)
464. Fluids confined by nanopatterned substrates of low symmetry.
Sacquin S., Schoen M. & Fuchs A.H.
Mol. Phys. 100:2971 (2002)
465. Reply to Comment on " Identity Hydrogen Abstraction Reactions, X + H-X' ® X-H + X' (X¹X' = CH3, SiH3, GeH3, SnH3, PbH3) : A Valence Bond Modeling".
Shaik S., Visser S.P.d., Wu W., Song L. & Hiberty P.C.
J. Phys. Chem. A 106:5043−5045 (2002)
466. Does back-bonding involve bonding orbitals in boryl complexes? A theoretical DFT study.
Sivignon G., Fleurat-Lessard P., Onno J.-M. & Volatron F.
Inorg. Chem. 41:6656−6661 (2002)
467. Valence Bond Modeling of Barriers in the Nonidentity Hydrogen Abstraction Reactions, X + H-X' ® X-H + X' (X¹X' = CH3, SiH3, GeH3, SnH3, PbH3).
Song L., Wu W., Dong K., Hiberty P.C. & Shaik S.
J. Phys. Chem. A 106:11361−11370 (2002)
468. Properties of a confined molecular glassforming liquid by molecular dynamic simulations.
Teboul V. & Alba-Simionesco C.
J. Phys. : Condens. Matter. 14:5699−5709 (2002)
469. Singular Value Decomposition : a tool to separate elementary contributions in ISOCAM spectral maps.
** Boissel S.P., Joblin C. & Pernot. P.
Astron. Astrophys. 373:L5−L8 (2001)
470. Spectroscopy and photophysics of styrylquinoline-type HIV-1 integrase inhibitors and its oxidized forms studied by steady state and time resolved absorption and fluorescence.
** Burdujan R., D'angelo J., Desmaele D., Zouhiri F., Tauc P., Brochon J.-C., Auclair C., Mouscadet J.-F., Pernot P., Tfibel F., Enescu M. & Fontaine-Aupart M.-P.
Phys. Chem. Chem. Phys. 3:3797−3804 (2001)
471. Monte carlo simulations of Ag+ and Ag in aqueous solution. Redox potential of the Ag+/Ag couple.
** Dubois V., Archirel P. & Boutin A.
J. Phys. Chem. B 105:9363 (2001)
472. Influence of the internal excitation of FeCO+ on its reactivity with O2 observed in Fourier-transform ICR cell.
** Heninger M., Pernot P. & Mestdagh H.
Chem. Phys. Lett. 333:358−364 (2001)
473. Valence bond curve-crossing model of the 1,2-hydrogen shift in HCN and isovalent systems.
** Lauvergnat D., Simon A. & Maitre P.
Chem. Phys. Lett. 350:345−350 (2001)
474. Redox kinetics of carbonyl platinum clusters studied by pulse radiolysis.
** Treguer M., Remita H., Pernot P., Khatouri J. & Belloni J.
J. Phys. Chem. A 105:6102−6108 (2001)
475. Salient properties of liquids close to the glass transition.
Alba-Simionesco C.
C. R. Acad. Sci. IV:203−216 (2001)
476. Wave-packet methods for charge exchange processes in ion-atom collision.
Baloitcha E., Desouter-Lecomte M., Bacchus-Montabonel M.-C. & Vaeck N.
J. Chem. Phys. 114:8741−8751 (2001)
477. DFT study of the structural and redox properties of Cp2Fe2S4q complexes (q = 0, +2, +1 and -2).
Blasco S., Demachy I., Jean Y. & Lledos A.
New J. Chem. 25:611 (2001)
478. Structure, thermochemistry and reactivity of protonated glycoaldehyde.
Bouchoux G., Berruyer-Penaud F. & Bertrand W.
Eur. J. Mass Spectrom. 7:351−357 (2001)
479. Protonation thermochemistry of a,w-alkyldiamines in the gas phase : a theoretical study.
Bouchoux G., Choret N. & Berruyer-Penaud F.
J. Phys. Chem. A 105:3989−3994 (2001)
480. Unimolecular Reactivity of Protonated a,w-Alkyldiamines in the Gas Phase.
Bouchoux G., Choret N., Berruyer-Penaud F. & Flammang R.
J. Phys. Chem. A 105:9166−9177 (2001)
481. Molecular simulation of adsorption of guest molecules in zeolitic materials.
Boutin A., Buttefey S., Cheetham A.K. & Fuchs A.H.
Mol. Simulat. 27:267 (2001)
482. Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations.
Braida B., Lauvergnat D. & Hiberty P.C.
J. Chem. Phys. 115: (2001)
483. Dependence of water dynamics upon confinement size.
Brubach J.B., Mermet A., Filabozzi A., Gerschel A., Lairez D. & Roy P.
J. Phys. Chem. B 105:430 (2001)
484. Adsorption of xylene isomers and water in faujasites. A molecular simulation study.
Buttefey S., Boutin A. & Fuchs A.H.
Stud. Surf. Sci. Catal. 135:155 (2001)
485. A simple model for predicting Na+ distribution in anhydrous NaY and NaX zeolites.
Buttefey S., Boutin A., Mellot-Draznieks C. & Fuchs A.H.
J. Phys. Chem. B 105:9569 (2001)
486. Formation and stereochemistry of octahedral cationic hydride-azavinylidene Osmium(IV) complexes.
Castarlenas R., Esteruelas M.A., Jean Y., Lledos A., Onate E. & Tomas J.
Eur. J. Inorg. Chem. :2871 (2001)
487. Solid-state studies on a cubic 1:1 solvate of C60 grown from dichloromethane and leading to another hexagonal C60 polymorph.
Ceolin R., Tamarit J.-L., Barrio M., Lopez D.O., Toscani S., Allouchi H., Agafonov V. & Szwarc H.
Chem. Mat. 13:1349−1355 (2001)
488. Pressure-induced dimerization of fullerene C60 : a kinetic study.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Senyavin V.M., Pronina O.P., Oleynikov N.N., Ceolin R., Agafonov V. & Szwarc H.
Chem. Phys. Lett. 333:224−229 (2001)
489. Metastable solid phase at the crystalline-amorphous border : The glacial phase of triphenyl phosphite.
Demirjian B.G., Dosseh G., Chauty A., Ferrer M.L., Morineau D., Lawrence C., Takeda K., D Kivelson & Brown S.
J. Phys. Chem. B 105:2107−2116 (2001)
490. Adsorption of guest molecules in zeolitic materials : computational aspects.
Fuchs A.H. & Cheetham A.K.
J. Phys. Chem. B 105:7375 (2001)
491. Alkylation reactions of potassium carboxylates supported on alumina : Comparison between ball-milling, impregnation, and dispersion procedures.
Gasgnier M., Szwarc H., Petit A., Nahmias J. & Loupy A.
J. Chem. Soc. Perkin Trans. 2:1233−1238 (2001)
492. Vapour-liquid phase equilibria of n-alkanes by direct Monte carlo simulations.
Goujon F., Malfreyt P., Boutin A. & Fuchs A.H.
Mol. Simulat. 27:99 (2001)
493. The s-p energy separation in modern electronic theory for ground states of conjugated systems.
Jug K., Hiberty P.C. & Shaik S.
Chem. Rev. 101:1477−1500 (2001)
494. Molecular simulation of adsorption equilibria of xylene isomers mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity.
Lachet V., Buttefey S., Boutin A. & Fuchs A.H.
Phys. Chem. Chem. Phys. 3:80−86 (2001)
495. Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation.
Lagache M., Ungerer P., Boutin A. & Fuchs A.H.
Phys. Chem. Chem. Phys. 3:4333−4339 (2001)
496. A Harmonic Adiabatic Approximation (HADA) to calculate highly excited vibrational levels of "floppy molecules".
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
J. Chem. Phys. 114:6592 (2001)
497. Placement of Cations in NaX Faujasite-Type Zeolite using (N, V,T) Monte Carlo Simulations.
Mellot-Draznieks C., Buttefey S., Boutin A. & Fuchs A.H.
Chem. Comm. 21:2200 (2001)
498. Alkoxy radical decomposition explained by a valence bond model.
Mereau R., Rayez M.T., Rayez J.C. & Hiberty P.C.
Phys. Chem. Chem. Phys. 3:3656 (2001)
499. A Grand Canonical Monte Carlo study of argon adsorption/condensation in mesoporous silica glasses.
Pellenq R.J.M., Rousseau B. & Levitz P.
Phys. Chem. Chem. Phys. 3:1207−1212 (2001)
500. Flux expressions and NEMD perturbations for models of semi-flexible molecules.
Perronace A., Simon J.M., Rousseau B. & Ciccotti G.
Mol. Phys. 99:1139−1149 (2001)
501. Structure and solvation forces in confined alkane films.
Porcheron F., Rousseau B., Schoen M. & Fuchs A.H.
Phys. Chem. Chem. Phys. 3:1155−1159 (2001)
502. Dianionic iron and ruthenium (-2) biphosphinine complexes: a formal d10 ruthenium complex with a square planar geometry.
Rosa P., Mezailles N., Ricard L., Mathey F., Le Floch P. & Jean Y.
Angew. Chem. Int. Ed. 40:1251 (2001)
503. Infrared synchrotron radiation : from the production to the spectroscopic and microscopic applications.
Roy P., Brubach J.B., Calvani P., de Marzi G., Filabozzi A., Gerschel A., Giura P., Lupi S., Marcouille O., Mermet A., Nucara A., Orphal J., Paolone A. & Vervloet M.
Nucl. Instrum. Methods A 467:426−436 (2001)
504. A different story of p-delocalization. The distortivity of p-electrons and its chemical manisfestations.
Shaik S., Shurki A., Danovich D. & Hiberty P.C.
Chem. Rev. 101:1501−1539 (2001)
505. Identity hydrogen abstraction reactions, MH3* + M'H4 -> MH4 + M'H3* (M= C, Si, Ge, Sn, Pb) : a Valence Bond modeling.
Shaik S., Wu W., Dong K., Song L. & Hiberty P.C.
J. Phys. Chem. A 105:8226 (2001)
506. Le solvate C60.2S8 : Mystères et certitudes.
Szwarc H., Grell A.-S., Masin F., Tamarit J.Ll., Miltenburg J.C. van, Allouchi H., Agafonov V., Rodriguez-Carvajal J. & Ceolin R.
J. Phys. IV 11:Pr10−41 (2001)
507. Electrophoretic behavior of a highly water-soluble dendro [60] fullerene.
Tamisier-Karolak S.-L., Pagliarusco S., Herrenknecht C., Brettreich M., Hirsch A., Ceolin R., Bensasson R.V., Szwarc H. & Moussa F.
Electrophoresis 22:4341−4346 (2001)
508. Direct calculation of bubble points for alkane mixtures by molecular simulation.
Ungerer P., Boutin A. & Fuchs A.H.
Mol. Phys. 99:1423 (2001)
509. Electron capture cross section from time dependent methods.
Vaeck N., Bacchus M.-C., Baloitcha E. & Desouter-Lecomte M.
Phys. Rev. A 63:42704−42708 (2001)
510. Spectral properties and redox potentials of silver atoms complexed by chloride ions in aqueous solution.
** Lampre I., Pernot P. & Mostafavi M.
J. Phys. Chem. B 104:6233−6239 (2000)
511. Dose rate effect on size of CdS clusters induced by irradiation.
** Mostafavi M., Liu Y. P., Pernot P. & J. Belloni
Radiat. Phys. Chem. 59:49−59 (2000)
512. Experimental evidence of mesoscopic order in the apparently amorphous glacial phase of the fragile glassformer triphenylphosphite.
Alba-Simionesco C. & Tarjus G.
Europhys. Lett. 52:297−303 (2000)
513. Thermal and mechanical behaviour of the C60.2S8 monoclinic compound.
Allouchi H., Lopez D.O., Gardette M.-F., Tamarit J.-L., Agafonov V., Szwarc H. & Ceolin R.
Chem. Phys. Lett. 317:40−44 (2000)
514. Light scattering study of the liquid glass transition of m-toluidine.
Aoudi A., Dreyfus C., Massot M., Pick R.M., Patkowski A. & Alba-Simionesco C.
J. Chem. Phys. 112:9860 (2000)
515. On the R2PI spectrum of Ag(NH3) : a theoretical study of the quasidegeneracy of the first excited states.
Archirel P., Dubois V. & Maitre Ph.
Chem. Phys. Lett. 323:7−13 (2000)
516. DFT study of the chelated (a) and bridged (b) isomers in the quadruply bonded bimetallic complexes Mo2Cl4(H2P(CH2)nPH2)2 (n=1,2).
Blasco S., Demachy I., Lledos A. & Jean Y.
Inorganica. Chim. Acta 837:300−302 (2000)
517. Diatomic halogen anions and related three-electron-bonded anion radicals : very contrasted performances of Moller-Plesset methods in symmetric vs dissymetric cases.
Braida B. & Hiberty P.C.
J. Phys. Chem. A 104:4618−4628 (2000)
518. Synthesis, characterization and theoretical study of stable Hydride-azavinylidene Osmium(IV).
Castarlenas R., Esteruelas M.A., Gutierrez-Puebla E., Jean Y., Lledos A., Martin A., Onate E. & Tomas J.
Organometallics 19:3100 (2000)
519. Spectroscopic study of pressure-polymerized phases of C60.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Senyavin V.M., Ceolin R., Szwarc H., Allouchi H. & Agafonov V.
Phys Rev B 61:11936−11945 (2000)
520. Derivation of an optimized potential model for phase equilibria (OPPE) for sulfides and thiols.
Delhommelle J., Tschirwitz C., Ungerer P., Granucci G., Millie P., Pattou D. & Fuchs A.H.
J. Phys. Chem. B 104:4745 (2000)
521. Atomic charges for molecular dynamics calculations.
Dognon J.-P., Durand S., Granucci G., Levy B., Millie P. & Rabbe C.
J. Mol. Struct. (Theochem) 507:17−23 (2000)
522. Benzene confined in MCM-41 below its melting point : A proton NMR study.
Dosseh G., Morineau D. & Alba-Simionesco C.
J. Phys. IV 10:99−102 (2000)
523. Theoretical study of the rearrangement of Ag(NH3)2 after electronic excitation. Comparison with Na(NH3)2.
Dubois V., Archirel P. & Maitre Ph.
Chem. Phys. Lett. 323:1−6 (2000)
524. Fluid transport properties by equilibrium molecular dynamics. III Evaluation of united atom interaction potential models for pure alkanes.
Dysthe D.K., Fuchs A.H. & Rousseau B.
J. Chem. Phys. 112:7581 (2000)
525. Molecular dynamics simulation of methylene blue - Guanine complex in water : the role of solvent in stacking.
Enescu M., Levy B. & Gheorghe V.
J. Phys. Chem. B 104:1073−1077 (2000)
526. Structure of triamido aluminum complexes. A theoretical ab-initio/IMOMM study.
Fleurat-Lessard P. & Volatron F.
Inorg. Chem. 39:1849 (2000)
527. p-Bonding in second and third row molecules : testing the strength of Linus's blanket.
Galbraith J.M., Blank E., Shaik S. & Hiberty P.C.
Chem-Eur J. 6:2425−2434 (2000)
528. Low-energy ball-milling : Transformations of boron nitride powders. Crystallographic and chemical characterizations.
Gasgnier M., Szwarc H. & Ronez A.
J. Mat. Sci. 35:3003−3009 (2000)
529. Molecular dynamics of C60.2S8 : A 13C NMR study.
Grell A.S., Masin F., Ceolin R., Gardette M.F. & Szwarc H.
Phys Rev B 62:3722−3727 (2000)
530. Successive reactions of iron carbonyl cations with methanol.
Heninger, M.; Pernot, P.; Mestdagh, H.; Boissel, P.; Lemaire, J.; Marx, R.; Mauclaire, G.
Int. J. Mass Spectrom. 199:267−285 (2000)
  
531. Quantitative investigation of the mean-field scenario for the structural glass transition from a schematic mode-coupling analysis of experimental data.
Krakoviack V. & Alba-Simionesco C.
Europhys. Lett. 51:420 (2000)
532. Spectroscopic and theoretical studies of the excited states of fenofibric acid and ketoprofen in relation with their photosensitizing properties.
Lhiaubet V., Gutierrez F., Penaud-Berruyer F., Amouyal E., Daudey J-P., Poteau R., Chouini-Lalanne N. & Paillous N.
New J. Chem. 24:403−410 (2000)
533. Double photoionisation of Ca : a theoretical study.
Malegat L., Citrini F., Selles P. & Archirel P.
J. Phys. B 33:2409−2418 (2000)
534. A neutron scattering investigation of the structural properties of glassforming m-toluidine confined in MCM-41.
Morineau D., Casas F., Alba-Simionesco C., Grosman A., Bellisent-Funel M.C. & Ratovelomanana N.
J. Phys. IV 10:95−98 (2000)
535. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes.
Ungerer P., Beauvais C., Delhommelle J., Boutin A., Rousseau B. & Fuchs A.H.
J. Chem. Phys. 112:5499−5510 (2000)
536. Thermodynamic aspects of the glass transition phenomenon. Molecular liquids with variable interactions.
Alba-Simionesco C., Fan J. & Angell C.A.
J. Chem. Phys. 110:5262−5272 (1999)
537. Cation-carbon stretching Vibration of Adducts formed upon CO adsorption on Alkaline zeolites.
Arean C. Otero, Palomino G. Turnes, Zecchina A., Spoto G., Bordiga S. & Roy P.
Phys. Chem. & Chem. Phys. 1:4139 (1999)
538. A Square-planar dinickel(II) complex with a noninnocent binucleating oxamate ligand: evidence for a ligand radical species.
Aukauloo A., Ottenwaelder X., Ruiz R., Poussereau S., Pei Y., Journaux Y., Fleurat P., Volatron F., Cervera B. & Munoz M.C.
Eur. J. Inorg. Chem :1067 (1999)
539. Structure of nitrogen molecular clusters (N2)N with 13 <= N <= 55.
Calvo F., Boutin A. & Labastie P.
European Physical Journal D 9:189−193 (1999)
540. Synthesis and characterization of OsH2Cl[kN,kO-(ON=CR2)](PiPr3)2 (CR2=C(CH2)4CH2, R=CH3] : Influence of the L2 ligand on the nature of the H2 unit in OsH2ClL2(PiPr3)2
(L2 = ON=CR2,NH=C(Ph)C6H4) complexes.

Castarlenas R., Esteruelas M.A., Gutierrez-Puebla E., Jean Y., Lledos A., Martin A. & Tomas J.
Organometallics 18:4296 (1999)
541. A new hexagonal phase of fullerene C60.
Ceolin R., Lopez D.O., Barrio M., Agafonov V., Allouchi H., Moussa F., Szwarc H. & Tamarit J.-L.
Chem. Phys. Lett. 314:21−26 (1999)
542. Ortho, meta and para diphosphabenzenes and their P2(C-H)4 valence isomers. An Ab initio theoretical study.
Colombet L., Volatron F., Maitre P. & Hiberty P.C.
J. Am. Chem. Soc 121:4215 (1999)
543. Experimental determination of the structural relaxation in liquid water.
Cunsolo A., Ruocco G., Sette F., Masciovecchio C., Mermet A., Monaco G., Sampoli M. & Verbeni R.
Phys. Rev. Lett. 82:775 (1999)
544. Tetragonal polymerized phase of C60 : experimental artifact or reality ?.
Davydov V.A., Agafonov V., Allouchi H., Ceolin R., A.V. Dzyabchenko & Szwarc H.
Synth. Met. 103:2415−6. (1999)
545. Particularities of C60 transformations at 1.5 GPa.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V., Allouchi H., Ceolin R., Dzyabchenko A.V., Senyavin V.M., Szwarc H., Tanaka T. & Komatsu K.
J Phys Chem 103:1800−1804 (1999)
546. Evaluation of an improved volume translation for the prediction of hydrocarbon volumetric properties.
De Sant'Ana H.B., Ungerer P. & De Hemptinne J.C.
Fluid Phase Equilibr. 154:193 (1999)
547. Molecular simulation of vapor-liquid coexistence curves for hydrogen sulfide - alkane and carbon dioxide - alkane mixtures.
Delhommelle J., Boutin A. & Fuchs A.H.
Mol. Simulat. 22:351−368 (1999)
548. Vapor-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkanes.
Delhommelle J., Boutin A., Tavitian B., Mackie A.D. & Fuchs A.H.
Mol. Phys. 96:1517−1524 (1999)
549. A new method for deriving atomic charges and dipoles for n-alkanes : investigation of transferability and geometry-dependence.
Delhommelle J., Granucci G., Brenner V., Millie P., Boutin A. & Fuchs A.H.
Mol. Phys. 97:1117−1128 (1999)
550. DFT study of the role of bridging diphosphine ligands on the structure and the internal rotation in quadruply bonded metal dimers of Mo2Cl4(P-P)2 type.
Demachy I., Jean Y. & Lledos A.
Inorg. Chem. 38:5443 (1999)
551. Structure and internal rotation in quadruply bonded a-Mo2CL4 (P-P)2 complexes : a DFT study of the cis-Mo2CL4 (PH3)4 complex.
Demachy I., Jean Y. & Lledos A.
Chem. Phys. Lett. 303:621 (1999)
552. Quantum-Mechanical statistical theories for chemical reactivity. Overlapping resonances.
Desouter-Lecomte M. & Chapuisat X.
Phys. Chem. Chem. Phys. 1:2635 (1999)
553. Fluid transport properties by equilibrium molecular dynamics II. Multicomponent systems.
Dysthe D.K., Durandeau M., Fuchs A.H. & Rousseau B.
J. Chem. Phys. 110:4060−4067 (1999)
554. Fluid transport properties by equilibrium molecular dynamics I. Methodology at extreme fluid states.
Dysthe D.K., Fuchs A.H. & Rousseau B.
J. Chem. Phys. 110:4047−4059 (1999)
555. Extension of the Angell fragility concept.
Ferrer M.-L., Sakai H., Kivelson D. & Alba-Simionesco C.
J. Phys. Chem. B 103:4191−4196 (1999)
556. High-frequency dynamics of glass-forming polybutadiene.
Fioretto D., Buchenau U., Comez L., Sokolov A., Masciovecchio C., Mermet A., Ruocco G., Sette F., Willner L., Frick B., Richter D. & Verdini L.
Phys Rev E 59:4470 (1999)
557. Constrasting behavior of tetracene and perylene in Collision-Induced dissociation : a theoretical interpretation.
Fleurat-Lessard P., Pointet K. & A. Milliet
J. Mass. Spectrum 34:768−773 (1999)
558. Quantitative determination of PAHs in Diesel Engine Exhausts by GC-MS.
Fleurat-Lessard P., Pointet K. & Renou-Gonnord M.F.
J. Chem. Ed. 76:962−965 (1999)
559. Base-specific photocleavage of DNA induced by pazelliptine sensitization : study of the mechanism by time-resolved absorption and fluorescence.
Fontaine-Aupart M.P., Renault E., Videlot C., Tfibel F., Pansu R., Charlier M. & Pernot P.
Photochem. Photobiol. 70:829−840 (1999)
560. Comparison of the pressure and temperature dependence of the elastic incoherent scattering in polybutadiene and polyisobutylene.
Frick B. & Alba-Simionesco C.
Physica B 266:13−19 (1999)
561. Phase equilibria in the C60-sulphur system.
Gardette M.-F., Chilouet A., Toscani S., Allouchi H., Agafonov V., Rouland J.-C., Szwarc H. & Ceolin R.
Chem. Phys. Lett. 306:149−154 (1999)
562. Polaron softening for increasing doping and decreasing temperature in Nd2-xCexCuO4-y.
Giura, Lupi S., Calvani P., Roy P., Capizzi M., Maselli P. & Raimondia V.
Physica B 548:259−261 (1999)
563. Reorientations and translations in a fragile glassformer : magnetic resonnance studies of m-fluoroaniline.
Kircher O., Bohmer R. & Alba-Simionesco C.
J Mol Struct 479:195−200 (1999)
564. Molecular simulation of p-xylene/m-xylene adsorption in Y zeolites. Single components and binary mixtures study.
Lachet V., Boutin A., Tavitian B. & Fuchs A.H.
Langmuir 15:8678−8685 (1999)
565. Collapse of the Polaron Energy with increasing doping in Nd2-xCexCuO4-y.
Lupi S., Maselli P., Capizzi M., Calvani P., Giura P. & Roy P.
Phys. Rev. Lett 83:4852 (1999)
566. From molecular clusters to bulk matter. II. Crossover from icosahedral to crystalline structures in CO2 clusters.
Maillet J.-B., Boutin A. & Fuchs A.H.
J. Chem. Phys. 111:2095−2102 (1999)
567. Acoustic nature of the boson peak in vitreous silica.
Masciovecchio C., Mazzacurati V., Monaco G., Ruocco G., Scopigno T., Sette F., Benassi P., Cunsolo A., Fontana A., Krisch M., Mermet M., Montagna M., Rossi F., Sampoli M., Signorelli G. & Verbeni R.
Phil. Mag. B 79:2013−2020 (1999)
568. Heat capacity of a giant single crystal of C60.
Miyazaki Y., Sorai M., Lin R., Dworkin A., Szwarc H. & Godard J.
Chem. Phys. Lett. 305:293−297 (1999)
569. Glass transition, freezing and melting of liquids confined in MCM-41.
Morineau D., Dosseh G., Alba-Simionesco C. & Llewellyn P.
Phil. Mag. B 79:1847−1855 (1999)
570. Gibbs ensemble simulations of vapour-liquid phase equilibria of cyclic alkanes.
Neubauer B., Boutin A., Tavitian B. & Fuchs A.H.
Mol. Phys. 97:769−776 (1999)
571. Monte Carlo simulations of squalane in the Gibbs ensemble.
Neubauer B., Delhommelle J., Boutin A., Tavitian B. & Fuchs A.H.
Fluid Phase Equilibr. 155:167−176 (1999)
572. Molecular simulations on volumetric properties of natural gas.
Neubauer B., Tavitian B., Boutin A. & Ungerer P.
Fluid Phase Equilibr. 161:45−62 (1999)
573. Angular and spectral distribution of infrared synchrotron radiation emitted by an undulator and its edges.
Nucara A., Cestelli Guidi M., Marcouille O., Roy P. , Calvani P., Giura P., Paolone A. & Mathis Y.-L.
Proc. SPIE, Accelerator-based Sources of Infrared and Spectroscopic Applications 3775:65−70 (1999)
574. Infrared Spectroscopy Investigation of the charge ordering transition in LiMn2O4.
Paolone A., Roy P. & Rousse G.
Solid State Comm 111:453 (1999)
575. Monte Carlo simulations of nanoconfined n-decane films.
Porcheron F., Rousseau B., Fuchs A.H. & Schoen M.
Phys. Chem. Chem. Phys. 1:4083−4090 (1999)
576. Effective atomic charges in alanine dipeptide.
Ridard J. & Levy B.
J. Comput. Chem. 20:473−482 (1999)
577. Spectroscopic properties of individual pressure-polymerized phases of C60.
Senyavin V.M., Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V., Allouchi H., Ceolin R., Sagon G. & Szwarc H.
Chem. Phys. Lett. 313:421−425 (1999)
578. Charge-Shift Bond in Group IVB Halides : A Valence Bond Study of MH3-Cl (M=C, Si, Ge, Sn, Pb) Molecules.
Shurki A., Hiberty P.C. & Shaik S.
J. Am. Chem. Soc. 121:822 (1999)
579. Thermal diffusion in methane -- n-decane mixtures by molecular dynamics using spherical and flexible multicenter models.
Simon J.-M., Rousseau B., Dysthe D.K. & Hafskjold B.
Entropie 217:29 (1999)
580. Brillouin and Umklapp scattering in polybutadiene: comparison of neutron and X-ray scattering.
Sokolov A.P., Buchenau U., Richter D., Masciovecchio C., Sette F., Mermet A., Fioretto D., Ruocco G., Willner L. & Frick B.
Phys Rev E 60:R2464 (1999)
581. Direct calculation of bubble points by Monte Carlo simulation.
Ungerer P., Boutin A. & Fuchs A.H.
Mol. Phys. 97:523−539 (1999)
582. Non-adiabatic wave packet dynamics for charge exchange processes in ion-atom collisions.
Vaeck N., Desouter-Lecomte M. & Lievin J.
J. Phys. B At. Mol. Opt. 32:409 (1999)
583. An analysis of the short and intermediate range order in several organic glass-forming liquids from the static structure factor under pressure.
Alba-Simionesco C., Morineau D., Frick B., Higonenq N. & Fujimori H.
J. Non-Cryst. Solids 235/237:367−374 (1998)
584. Cis, trans, cis or all-cis geometry in d0 dioxo octahedral complexes. An IMOMM study of the role of steric effects.
Barea G., Lledos A., Maseras F. & Jean Y.
Inorg. Chem. 37:3321 (1998)
585. The role of electronic correlation on the equation of state of LiH.
Bellaiche L., Besson J.-L., Kunc K. & Levy B.
Phys. Rev. Letters 80:5576 (1998)
586. A model for the static friction behaviour of nanolubricated contacts.
Bordarier P., Rousseau B. & Fuchs A.H.
Thin Solid Films 330:21−26 (1998)
587. Stick-slip phase transition in confined solidlike films from an equilibrium perspective.
Bordarier P., Schoen M. & Fuchs A.H.
Phys Rev E 57:1621−1635 (1998)
588. A Systematic failing of current density functionals : Overestimation of two-center three-electron bonding energies.
Braida B., Hiberty P.C. & Savin A.
J. Phys. Chem. A 102:7872 (1998)
589. Packing models for high-pressure polymeric phases of C60.
Davydov V.A., Agafonov V., Dzyabchenko A.V., Ceolin R. & Szwarc H.
J. Solid State Chem. 141:164−167 (1998)
590. Tetragonal polymerized phase of C60 : formation and properties.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V., Allouchi H., Ceolin R., Dzyabchenko A.V., Senyavin V.M. & Szwarc H.
Phys Rev B 58:14786 (1998)
591. Pressure-induced dimerization of fullerene C60.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Senyavin V.M., Agafonov V., Ceolin R. & Szwarc H.
JETP Lett. 68:928−934 (1998)
592. p bonds vs. agostic interaction in three-coordinated alkoxy and thiolate derivatives of aluminium, boron and cationic carbon. An ab initio study of H2X-YR systems (X=AI, C+; Y=O,S ; R=H, CH3).
Demachy I. & Volatron F.
Eur. J. Inorg. Chem. :1015 (1998)
593. Inelastic X-ray scattering from non-propagating vibrational modes in glasses.
Duval E. & Mermet A.
Phys Rev B 58:8159 (1998)
594. Quasielastic scattering and fast localized relaxation in poly(methylmethacrylate) glass.
Duval E., Mermet A., Surovtsev N., Jal J.F. & Dianoux A. J.
Phil. Mag. B77:457 (1998)
595. Boson peak, nanostructure and relaxation of glasses.
Duval E., Mermet A., Surovtsev N.V. & Dianoux A.J.
J. Non-Cryst. Solids 203:235−237 (1998)
596. Prediction of multicomponent fluid mixture transport properties by molecular dynamics.
Dysthe D.K., Rousseau B. & Fuchs A.H.
Int. J. Thermophys. 19:437−448 (1998)
597. Supercooled liquids and the glass transition : Temperature as the control variable.
Ferrer M.-L., Kivelson D., Alba-Simionesco C. & Tarjus G.
J. Chem. Phys. 109:8010 (1998)
598. Structural consequences of p-donation by NR2 groups : Ab initio study of tetrakis (dimethylamino)ethylene (TDAE) and its unsubstituted analog.
Fleurat-Lessard P. & Volatron F.
J. Phys. Chem. A 102:10151 (1998)
599. Molecular simulations as a tool for predicting phase equilibria and transport properties of fluids.
Fuchs A.H., Boutin A. & Rousseau B.
Rev I Fr Petrol 53:329−333 (1998)
600. Vector parametrization of the three-atom problem in quantum mechanics. II. Valence vectors.
Gatti F., Iung C. & Chapuisat X.
J Mol Struct 430:201−208 (1998)
601. Vector parametrization of the three-atom problem in quantum mechanics.
Gatti F., Iung C., Leforestier C., Menou M., Justum Y., Nauts A. & Chapuisat X.
J Mol Struct 424:181−199 (1998)
602. Vector parametrization of the N-atom problem in quantum mechanics. II-. Coupled-angular-
momentum spectral representations for four-atom systems.

Gatti F., Iung C., Menou M. & Chapuisat X.
J. Chem. Phys. 108:8821−8829 (1998)
603. Vector parametrization of the N-atom problem in quantum mechanics. I-Jacobi vectors.
Gatti F., Iung C., Menou M., Justum Y., Nauts A. & Chapuisat X.
J. Chem. Phys. 108:8804−8820 (1998)
604. Thermodynamic properties of cycloketones : a DSC study.
Gonthier-Vassal A. & Szwarc H.
Thermochim. Acta 320:141−154 (1998)
605. Thinking and Computing Valence Bond in Organic Chemistry.
Hiberty P.C.
J Mol Struct 451:237 (1998)
606. F4+ : A stable three-electron bonded complex and a challenge for standard ab Initio computational methods.
Hiberty P.C. & Berthe-Gaujac N.
J. Phys. Chem. A 102:3169 (1998)
607. On the suggestion of a heteronuclear C/O through-space three-electron bond in tetrahydropyran radical.
Humbel S. & Hiberty P.C.
J Mol Struct 424:57 (1998)
608. p-Phenylenebis(methylene) : s2p2 , s3p1 and s4 electronic states.
Jean Y.
J Mol Struct 424:29 (1998)
609. Phosphines exchange in quadruply-bonded metal dimers : theoretical proposal for an alternative to the internal flip mechanism.
Jean Y. & Lledos A.
Chem. Comm. :1443 (1998)
610. One-dimensional quantum description of the bending vibrations of HCN/CNH.
Justum Y., Gatti F., Menou M. & Chapuisat X.
J. Mol. Struct. (Theochem.) 453:131−140 (1998)
611. Computational study of p-xylene/m-xylene mixtures adsorbed in NaY zeolite.
Lachet V., Boutin A., Tavitian B. & Fuchs A.H.
J. Phys. Chem. B 102:9224−9233 (1998)
612. Reactive scattering of highly vibrationally excited oxygen molecules : ozone formation ?.
Lauvergnat D. & Clary D.C.
J. Chem. Phys. 108:3566−3573 (1998)
613. Theoretical study of methylene blue ; a new method to determine partial atomic charge ; investigation of the interaction with guanine.
Levy B. & Enescu M.
J. Mol. Struct. (Theochem) 432:235 (1998)
614. A density functional study of the internal rotation in the quadruply-bonded Mo2CL4 (PH3)4 complex.
Lledos A. & Jean Y.
Chem. Phys. Lett. 287:243 (1998)
615. From molecular clusters to bulk matter. I. Structure and thermodynamics of small CO2, N2 and SF6 clusters.
Maillet J.-B., Boutin A., Buttefey S., Calvo F. & Fuchs A.H.
J. Chem. Phys. 109:329−337 (1998)
616. High frequency dynamics of glass forming liquids at the glass transition.
Masciovecchio C., Monaco G., Ruocco G., Sette F., Cunsolo A., Krisch M., Mermet A., Soltwisch M. & Verbeni R.
Phys. Rev. Lett. 80:544 (1998)
617. Magnetic fields discontinuity as a new brighter source of infrared synchrotron radiation.
Mathis Y.-L., Roy P., Tremblay B., Nucara A., Lupi S., Calvani P. & Gerschel A.
Phys. Rev. Lett. 80:1220−1223 (1998)
618. Pressure induced in-glass structural transformation in the amorphous polymer poly(methyl methacrylate).
Mermet A., Cunsolo A., Duval E., Krisch M., Masciovecchio C., Perghem S., Ruocco G., Sette F., Verbeni R. & Viliani G.
Phys. Rev. Lett. 80:4205 (1998)
619. Solid-state studies on single and decagonal crystals of C60 grown from 1,2-dichloroethane.
Michaud F., Barrio M., Toscani S., Lopez D.O., Tamarit J.Ll., Agafonov V., Szwarc H. & Ceolin R.
Phys Rev B 57:10351 (1998)
620. Hydrogen-bond-induced clustering in the fragile glass-forming liquid m-toluidine : Experiments and simulations.
Morineau D. & Alba-Simionesco C.
J. Chem. Phys. 109:8494−8503 (1998)
621. Experimental indication of structural heterogeneities in fragile hydrogen-bonded liquids.
Morineau D., Alba-Simionesco C., Bellisent-Funel M.-C. & Lauthie M.-F.
Europhys. Lett. 43:195−200 (1998)
622. In vivo reaction between [60] fullerene and vitamin A in mouse liver.
Moussa F., Roux S., Pressac M., Genin E., Hatchouel M., Trivin F., Rassat A., Ceolin R. & Szwarc H.
New J. Chem. :989−992 (1998)
623. A,C and D electronic states of Ar-NO revisited ; experiment and theory.
Shafizadeh A.C, Brechignac P, Dyndgaert M, Fillion F.H, Gauyacq D, Levy B, Miller J.C, Pino T & Raoult M
J. Chem. Phys. 108:9313 (1998)
624. Thermal diffusion in alkane binary mixtures. A molecular dynamics approach.
Simon J.-M., Dysthe D.K., Fuchs A.H. & Rousseau B.
Fluid Phase Equilibr. 150-151:151−159 (1998)
625. Low energy mechanochemistry : formation of silver and copper from hemioxides.
Szwarc H. & Gasgnier M.
J. Solid State Chem. 136:51 (1998)
626. A theoretical insight into the ability of Group 6 ML5 metal fragments to break the H-H bond.
Tomas J., Lledos A. & Jean Y.
Organometallics 17:4932 (1998)
627. The Kubas'complex revisited. Oxidative addition of dihydrogen and structure of the dihydride form.
Tomas J., Lledos A. & Jean Y.
Organometallics 17:190 (1998)
628. "Low-pressure" orthorhombic phase formed from pressure-treated C60.
Agafonov V. , Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Kahn-Harari A., Dubois P., Ceolin R. & Szwarc H.
Chem. Phys. Lett. 267:193 (1997)
629. A study of the glass transition of molecular liquids as a function of pressure and temperature.
Alba-Simionesco C., Fujimori H., Morineau D. & Frick B.
Prog. of Theor. Phys. Suppl. 126:229−233 (1997)
630. Preoptimised VB : a fast method for the ground and excited states of ionic clusters. II. Delocalised preoptimisation for He2+, Ar2+, He3+ and Ar3+ 1.
Archirel P.
Chem. Phys. 221:237−252 (1997)
631. Electronic and geometrical structure of dialuminoxane, diboroxane and their sulfur analogs : ab initio study of H2X-Y-XH2 (X=AI, B ; Y=O,S) compounds.
Boiteau L., Demachy I. & Volatron F.
Chem-Eur J. 3:1860 (1997)
632. Rheology of model confined ultrathin fluid films. I. Statistical mechanics of the surface force apparatus experiments.
Bordarier P., Rousseau B. & Fuchs A.H.
J. Chem. Phys. 106:7295−7302 (1997)
633. C60 hexagonal solvate grown from n-octane : solid-state studies.
Ceolin R., Agafonov V., Toscani S., Gardette M.-F., Gonthier-Vassal A. & Szwarc H.
Fullerene Sci Techn 5:559 (1997)
634. A general property of the quantum-mechanical Hamiltonians for constrained systems.
Chapuisat X. & Nauts A.
Mol. Phys. 91:47−57 (1997)
635. A weak-mode representation of floppy molecules. IV. Spectroscopic states of model HCN and CNH.
Chapuisat X., Saint-Espes C., Zuhrt C. & Zulicke L.
Chem. Phys. 217:43−62 (1997)
636. Structural studies of C60 transformed by temperature and pressure treatments.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V., Ceolin R. & Szwarc H.
Carbon 35:735 (1997)
637. Identification of the polymerized orthorhombic phase of C60 fullerene.
Davydov V.A., Kashevarova L.S., Rakhmanina V., Dzyabchenko A., Agafonov V., Dubois P., Ceolin R. & Szwarc H.
JETP Lett. 66:120−125 (1997)
638. Favoring the Cis isomer in d2 octahedral dioxo complexes : the role of the metal.
Demachy I. & Jean Y.
Inorg. Chem. 36:5956 (1997)
639. Prepeak in the structure factor of simple molecular glassformers.
Descamps M., Legrand V. & Alba-Simionesco C.
Prog Theor Phys 126:250 (1997)
640. Memory kernels and effective Hamiltonians from time dependent methods I. Predissociation with a curve crossing.
Desouter-Lecomte M. & Lievin J.
J. Chem. Phys. 107:1428 (1997)
641. Thermal studies of C60 transformed by temperature and pressure treatments.
Dworkin A., Szwarc H., Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V. & Ceolin R.
Carbon 35:745 (1997)
642. Incoherent inelastic neutron scattering on polybutadiene under pressure.
Frick B., Alba-Simionesco C., Hendricks J. & Willner L.
Prog Theor Phys 126:213 (1997)
643. Simulations moléculaires et génie des procédés.
Fuchs A.H., Rousseau B. & Boutin A.
Entropie 208:5−12 (1997)
644. Pressure effect as referred to temperature effect on irreversible structural relaxations in liquid dibutyl phthalate.
Fujimori H., Oguni M. & Alba-Simionesco C.
Prog Theor Phys 126:235 (1997)
645. Quantum-mechanical description of rigidly or adiabatically constrained molecular systems.
Gatti F., Justum Y., Menou M., Nauts A. & Chapuisat X.
J. Molec. Spectros. 181:403−423 (1997)
646. Coupling of methylene and dihydrogen ligands in d6 octahedral complexes.
Jarid A., Lledos A., Lauvergnat D. & Jean Y.
New J. Chem. 21:953 (1997)
647. N-atom molecular systems : bunch of relative position vectors, local coordinates and quantum-mechanical kinetic energy operators.
Justum Y., Menou M., Nauts A. & Chapuisat X.
Chem. Phys. 223:211−237 (1997)
648. Mode-Coupling Theory schematic equations study of the depolarized light scattering spectra of supercooled liquids.
Krakoviack V., Alba-Simionesco C. & Krauzman M.
J. Chem. Phys. 107:3417 (1997)
649. Acoustic phonon dispersion in CdTe at 7.5 GPa.
Krisch M.H., Mermet A., San Miguel A., Sette F., Masciovecchio C., Ruocco G. & Verbeni R.
Phys Rev B 56:8691 (1997)
650. Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in Faujasite zeolites.
Lachet V., Boutin A., Tavitian B. & Fuchs A.H.
Faraday Discuss. 106:307−323 (1997)
651. 10,10'-bis(2-ethylhexyl)-9,9'-bianthryl (BOA) molecule : the first free aromatic probe for the core of micelles.
Laguitton-Pasquier H., Pansu R., Chauvet J.-P., Pernot P., Collet A. & Faure J.
Langmuir 13:1907−1917 (1997)
652. Preoptimised VB : a fast method for the ground and excited state of ionic clusters. I - Localised preoptimisation for (ArCO)+, (ArN2)+ and N+4.
Langenbert J.-H., Bucur I.B. & Archirel P.
Chem. Phys. 221:225−236 (1997)
653. Role of conjugation in the stabilities and rotational barriers of formamide and thioformamide. An ab initio Valence Bond study.
Lauvergnat D. & Hiberty P.C.
J. Am. Chem. Soc. 119:9478 (1997)
654. Glassforming m-Toluidine : a thermal and structural analysis of its crystalline polymorphism and devitrification.
Legrand V., Descamps M. & Alba-Simionesco C.
Thermochim. Acta 307 (1):77−83 (1997)
655. Vapour-liquid phase equilibria predictions of methane-alkane mixtures by Monte Carlo simulation.
Mackie A.D., Tavitian B., Boutin A. & Fuchs A.H.
Mol. Simulat. 19:1−15 (1997)
656. The melting phase transition in small carbon dioxide clusters.
Maillet J.-B., Boutin A. & Fuchs A.H.
Mol. Simulat. 19:285−299 (1997)
657. High-frequency propagating modes in vitreous silica at 295 K.
Masciovecchio C., Ruocco G., Sette F., Benassi P., Cunsolo A., Krisch M., Mazzacurati V., Mermet A., Monaco G. & Verbeni R.
Phys Rev B 55:8049 (1997)
658. Localized fast relaxations in poly(methyl methacrylate) glass.
Mermet A., Duval E., Surovtsev N. V., Jal J. F., Dianoux A. J. & Yee A. F.
Europhys. Lett. 38:515 (1997)
659. Solid-state studies on solvated [60] fullerene crystals grown from trichloro-ethylene.
Michaud F., Barrio M., Toscani S., Agafonov V., Szwarc H. & Ceolin R.
Fullerene Sci Techn 5:1645−1650 (1997)
660. Thermodynamic and structural properties of fragile glass-forming toluene and meta-xylene: experiments and Monte-Carlo simulations.
Morineau D., Dosseh G., Pellenq R.J.-M., Bellisent-Funel M.C. & Alba-Simionesco C.
Mol. Simulat. 20:95−113 (1997)
661. Preliminary study of the influence of cubic C60 on cultured human monocytes : lack of interleukin-1 b secretion.
Moussa F., Chretien P., Pressac M., Trivin F., Szwarc H. & Ceolin R.
Fullerene Sci Techn 5:503 (1997)
662. Quantitative analysis of C60 fullerene in blood and tissues by high-performance liquid chromatography with photodiode array and mass spectroscopic detection.
Moussa F., Pressac M., Roux S., Genin E., Trivin F., Ceolin R. & Szwarc H.
J. Chromatogr. B 696:153−159 (1997)
663. Fast relaxation in amorphous polymers : relation to free volume.
Novikov V. N., Surovtsev N. V., Duval E. & Mermet A.
Europhys. Lett. 40:165 (1997)
664. Connection between quasielastic Raman scattering and free volume in polymeric glasses and supercooled liquids.
Novikov V.N., Sokolov A.P., Strube B., Surovtsev N.V., Duval E. & Mermet A.
J. Chem. Phys. 107:1057 (1997)
665. Mass spectrometric differentiation of isomeric polycyclic aromatic hydrocarbons by chemical ionization with diethylether, tetrahydrofuran and dimethylcarbonate.
Pointet K., Milliet A., Renou-Gonnord M.-F., Fleurat-Lessard P. & Levart M.
Eur. Mass Spectrom. 3:281−290 (1997)
Article dans revue sans comité de lecture
1. Implementing quantum gates and algorithms in ultracold polar molecules.
Vranckx, S; Jaouadi, A; Pellegrini, P; Bomble, L; Vaeck, N; Desouter-Lecomte, M
Advances in Atom and Single Molecule Machines, Springer x:1 (2012)
Autre production : Rapports, Logiciels, Bases de données...
1. rgumlib.
Pernot, P.
R package for Uncertainty Propagation (GUM & GUM-Supp1) and Sensitivity Analysis ( 2017)
 
2. SK-Ana.
Pernot, P.
Spectro-kinetic analysis ( 2017)
 
Brevet
1. Nouveau procédé permettant le confinement de macromolécules.
Krafft M.P. & Gerschel A.
1999
Communication orale avec actes dans congrès
1. HPLC-Orbitrap analysis for identification of organic molecules in complex material.
Gautier, T.; Schmitz-Afonso, I.; Carrasco, N.; Touboul, S.; Szopa, C.; Buch, A.; Pernot, P.
European Planetary Science Congress 2015, Nantes, France (27 sept - 02 oct 2015)
 
2. Model’s output variance can increase when input variance decreases: a sensitivity analysis paradox?.
Pernot, P.; Désenfant, M.; Hennebelle, F.
17th International Congress of Metrology , Paris (22-24 sept 2015)
 
3. Implementing quantum gates and algorirhms in ultracold polar molecules.
Vranckx, S.; Pellegrini, P.; Bomble, L.; Vaeck, N.; Desouter-Lecomte, M.
AtMol, (Architecture and Design of Molecules, Logic Gates and Atom Circuits), Barcelone, espagne (Janvier 2013)
4. Implementing quantum gates and algorithms in ultracold polar molecules.
Vranckx, Stéphane ; Pellegrini, Philippe ; Bomble, Laetitia ; Vaeck, Nathalie ; Desouter-Lecomte, Michèle
AtMol International Workshop 2012, Universitat Autònoma de Barcelona (Janvier 2012)
5. Photochemistry simulation of planetary atmosphere using synchrotron radiation at SOLEIL. Application to Titan’s atmosphere.
Gautier, T.; Peng, Z.; Giuliani, A.; Carrasco, N.; Cernogora, G.; Mahjoub, A.; Correia, J-J.; Szopa, C.; Pernot, P.; Buch, A.; Benilana, Y.
ECLA - European Conference on Laboratory Astrophysics , Paris, France (26-30 Sept. 2011)
 
6. Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations.
Cailliez, F. ; Desbiens, N. ; Boutin, A. ; Demachy, I. ;Trzpit, M. ; Soulard, M. ; Patarin, J. ; Fuchs, A.
FEZA 2008, Paris, France (2-6 septembre 2008)
 
7. Structured description of uncertainty for chemical reaction products and rates.
Pernot, P.; Plessis, S.; Carrasco, N.; Dobrijevic, M.; Hébrard, E.; Wakelam, V.
35th ESReDA Seminar « Uncertainty in Industrial Practice », Marseille, France (Nov. 2008)
8. Influence of defects on the water intrusion in silicalite-1 zeolite: confrontation of experimental and molecular simulation results. .
Trzpit, Mickael; Soulard, Michel; Patarin, Joel; Desbiens, Nicolas; Cailliez, Fabien; Boutin, Anne; Demachy, Isabelle; Fuchs, Alain H
FEZA 2008, Paris (Septembre 2008)
9. Adsorption of water and aromatics in faujasite zeolites: a molecular simulation study.
Beauvais C., Boutin A. & Fuchs A.H.
Proceedings of the VIIIth International Conference on Fondamentals of Adsorption, ( 2005)
10. Non-equilibrium stationary states in dissipative systems.
Farago J.
Unsolved Problems of Noise and Fluctuations, ( 2005)
11. Adsorption of various hydrocarbons in siliceous zeolites : A molecular simulation study.
Pascual P., Kirsch H., Boutin A., Paillaud J.-L., Soulard M., Tavitian B., Faye D. & Fuchs A.H.
Proceedings of the VIIIth International Conference on Fondamentals of Adsorption, ( 2005)
12. Local structure and glass transition of polybutadiene up to 4GPa.
Alba-Simonesco C., Cailliaux A., Goncharenko I., Frick B. & Willner L.
Highlight Leon Brillouin report, ( 2003)
13. Toxicity, metabolism and excretion of [60]fullerene in rats.
Gharbi N., Pressac M., Hadchouel M., Szwarc H., Bensasson R.V. & Moussa F.
Electrochemical Society, 203rd Meeting, Paris, France (27 avril -2 mai 2003)
14. Prediction of liquid-vapor equilibrium by molecular simulation in the Gibbs ensemble - application to nitriles - 6th Italian conference on chemical and process engineering.
Hadj-Kali E.M., Gerbaud V., Joulia X., Lagache M., Boutin A., Ungerer P., Mijoule C. & Dufaure C.
Chemical Engineering Transactions, ( 2003)
15. Solid state 13C and 1H NMR investigations on C60. 2 ferrocene.
Rozen J., Ceolin R., Tamarit J.L., Szwarc H. & Masin F.
Molecular Nanostructures. 27th International Winter School Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria (8-15 March 2003)
16. Solid-state studies on a C60 solvate grown from carbon disulfide.
Allouchi H., Espeau Ph., Toscani S., Gardette M.F., Agafonov V., Szwarc H. & Ceolin R.
XXVII èmes Journées d'Étude des Équilibres entre Phases, Agadir, Maroc (mars 2002)
17. Chromatographic and electrophoretic profiles of two acidic water-soluble fullerene derivatives.
Gharbi N., Brettreich M., Crowley C., Tamisier-Karolak S., Herrenknecht Christine, Molina-Duran M.-A., Bensasson R.V., Szwarc H., Hirsch A. & Moussa F.
Electrochemical Society Proc. 2002-12, K.P.Guldi & K. Kadish Eds ( 2002)
18. Phase transformation in pressure polymerized C60 : enthalpies and kinetic parameters.
Korobov M.V., Senyavin V.M., Stukalin E.B., Bogachev A.E., Avramenko N.V., Davydov V.A., Kashevarova L.S., Rakhmanina A.V., V.Agafonov & Szwarc H.
201st Meeting of the Electrochemical Society, Int. Symp. on fullerenes, nanotubes and carbon nanoclusters,, Philadelphia, PA, USA (mai 2002)
19. New higher brilliance sources of infrared synchrotron radiation: toward an edge radiation ondulator.
Roy P., Marcouille O., Paolone A., Giura P. & Gerschel A.
Proceedings of the 12th International Conference on Fourier Transform Spectroscopy., ( 2000)
20. Schematic mode-coupling approach to experimental data.
Krakoviack V. & Alba-Simionesco C.
Physics of glasses, structure and dynamics, AIP conference 489, ( 1999)
21. The viscous slowing down of supercooled liquids as a temperature-controlled activated process. Evidence and consequences.
Tarjus G., Alba-Simionesco C., Ferrer M.-L., Sakai H. & Kivelson D.
Slow dynamics in complex system, AIP Conference proceedings 469 of the 8th Tohwa Symposium, ( 1999)
22. Molecular simulation of adsorption separation of xylene isomers in faujasite zeolites.
Lachet V., Buttefey S., Tavitian B., Boutin A. & Fuchs A.H.
Fundamentals of Adsorption, ( 1998)
23. Reconciling Simplicity and Accuracy : Compact Valence Bond wave Functions with Breathing Orbitals.
Hiberty P.C.
J. Mol. Struc. (Theochem), ( 1997)
24. A grand canonical Monte Carlo simulation study.
Lachet V., Boutin A., Tavitian B. & Fuchs A.H.
AIChE, ( 1997)
25. A different story of benzene.
Shaik S., Shurki A., Danovich D. & Hiberty P.C.
J. Mol. Struc. (Theochem), ( 1997)
Communication par affiche dans congrès
1. : Dynamics of open quantum systems : Electron transfer in mixed-valence organic compounds.
Mangaud, E.; Meier, C.; Desouter-Lecomte, M.
CECAM Open Quantum Systems : Computational methods, Hong-Kong, Chine (décembre 2015)
2. Dynamics of open quantum systems : Electron transfer in mixed-valence organic compounds.
Mangaud, E.; Meier, C;de la Lande, A; Desouter-Lecomte, M.
CECAM Quantum dynamics in molecular system, Orsay, France (décembre 2015)
3. Optimal laser impulsion for controlling population within the Ns=1, Nr=5 polyad of 12C2H2.
Santos, L.; Iacobellis, N.; Herman, M.; Perry, D. D.; Desouter-Lecomte, M.; Vaeck, N.
Quantum Control of Light & Matter, South Hadley, USA (août 2015)
4. Evolution of Titan’s atmospheric aerosol under high-altitude ultraviolet irradiation.
Tigrine, S.; Carrasco, N.; Mahjoub, A.; Fleury, B.; Cernogora, G.; Nahon, N.; Pernot, P.; Gudipati, M.
European Planetary Science Congress 2015, Nantes, France (27 sept - 02 oct 2015)
 
5. Nitrogen incorporation in Titan’s tholins inferred from high resolution orbitrap mass spectrometry.
Gautier, Thomas; Carrasco, Nathalie; Schmitz-Afonso, Isabelle; Touboul, David; Buch, Arnaud; Pernot, Pascal
46th DPS Meeting, Tucson, Arizona (09-14 nov 2014)
 
6. Dynamics of open quantum systems : Electron transfer in mixed-valence organic compounds.
Mangaud, E.; Meier, C;de la Lande, A; Desouter-Lecomte, M.
High Dimensional Quantum Dynamics , Mittelwir, France (septembre 2014)
7. Research of an optimal pulse performing QFT on vibration levels of a trapped ion.
Santos, L.; Justum, Y.; Desouter-Lecomte, M.: Vaeck, N.
Quantum Physics and Computer Science School, Sèvres (juin 2014)
8. Research of an optimal pulse performing QFT on vibration levels of a trapped ion.
Santos, L.; Justum, Y.; Desouter-Lecomte, M.; Vaeck, N.
Quantum Chemistry in Belgium meeting, Namur Belgique (janvier 2014)
9. Quantum dynamics simulator with the motional states of an ion in an anharmonic trap.
Santos, L.; Justum, Y.; Desouter-Lecomte, M.; Vaeck, N.
Advances in quantum information and quantum simulation, Lyon (novembre 2014)
10. Quantum dynamics simulator with the motional states of an ion in an anharmonic trap.
Santos, L.; Justum, Y.; Desouter-Lecomte, M.; Vaeck, N.
Cold Controlled Molecules and Ions, Monté Verita, Suisse (septembre 2014)
11. Electron transfer in mixed-valence organic compounds.
Mangaud, E.; de la Lande, A.; Meier, C.; Desouter-Lecomte, M.
Workshop DFT Software deMon2k, Toulouse, France (juin 2013)
12. Dynamics of open quantum systems.
Mangaud, E; Meier, C; Desouter-Lecomte, M
CECAM Quantum Dynamics in Molecular and Nano-materials , Tel Aviv, Israel (novenbre 2013)
13. Propriétés du mélange ter-butanol/eau : de l'approche microscopique par dynamique Moléculaire à la mesure de propriétes globales par diffusion de neutrons.
Artola, Pierre-Arnaud; Thibierge-Crauste, Caroline; Raihane, Ahmed; Alba-Simionesco, Christiane; Rousseau, Bernard
13ème Journées de la Matière Condensée de la Société Française de Physique, Montpellier (27-31 août 2012)
14. Titan tholins analysed by in situ mass spectrometry.
Bénilan, Y.; Carrasco, N.; Cernogora, G.; Coll, P.; Gautier, T.; Gazeau, M-C. ; Gaie-Levrel, F.; Mahjoub, A.; Nahon, L.; Pernot, P.; Szopa, C.; Schwell, M.
European Planetary Science Congress 2012, Madrid, Spain (23 – 28 September 2012 2012)
15. Theoretical assessment of H+ kinetic energy releases of multicharged hydrocarbon radicals.
Béroff, K.; Van-Oanh, Nguyen-Thi *; Chabot, C; T. Tuna, T. Pino, G. Martnet, A. Le Padellec, B. Lucas, Y. Carpenter, L. Lavergne
Stereodynamics 2012, Paris (22-26, octorbre 2012)
16. Electron transfer pathways in trypsin-solubilized bovine liver cytochrome b5.
Bordes, Isabel; Ruiz-Pernia, José Javier; Castillo, Raquel; de la Lande, Aurélien; Moliner, Vicent
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012), Barcelone (26-29 juin 2012)
17. Mimicking Titan’s upper atmosphere reactivity with a RF-capacitively coupled N2-CH4 plasma.
Carrasco, N.; Gautier, T.; Es-sebbar, E.; Pernot, P.; Cernogora, G.
ESCAMPIG XXI, Viana do Castelo, Portugal (10-14 juil. 2012)
 
18. Local control of nonadiabatic dynamics.
Chenel, A.; Desouter-Lecomte, M.; Meier, C.
CUSPFEL, Roumanie (mars 2012)
19. Laser control in quantum open systems. A Cope rearrangement.
Chenel, A.; Ndong, M.; Desouter-Lecomte, M.; Dive, G.; Meier, C.
CUSPFEL, Roumanie (mars 2012)
20. Degradation of alcohols into water on platinum particles.
Dehouche, Fatène; Archirel, Pierre; Remita, Hynd; Brodie-Linder, Nancy; Traverse, Agnès
ISSPIC XVI, Louvain, Belgique (8-13 juillet 2012)
21. TTQ redox potential: reaching the best balance between configurational sampling and electronic description.
Gillet, Natacha*; Demachy, Isabelle; Moliner, Vicent; Lévy, Bernard; de la Lande, Aurélien
8th Congress on Electronic Structure: Principles and Applications. , Barcelone, Espagne (Juillet, 2012)
22. Steptwise vs. sequential mechanism of hydride transfers between flavins: a constrained DFT and ELF analysis study.
Gillet, Natacha; Demachy, Isabelle; Moliner, Vicent; Lévy, Bernard; Piquemal, Jean-Philip; de la Lande, Aurélien
Xth Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems , Girone, Espagne (juillet 2012, présenté par N. Gillet 2012)
23. TTQ redox potential: reaching the best balance between configurational sampling and electronic description.
Gillet, Natacha; Demachy, Isabelle; Moliner, Vicent; Lévy, Bernard; de la Lande, Aurélien
13eme journées francophones des jeunes physico-chimistes, Dinard (octobre 2012 2012)
24. Kinetic energy operator based on the polyspherical approach: Automatic procedure for generating analytical expressions.
Ndong, Mamadou; Gatti, Fabien; Lauvergnat, David
PAMO-JSM 2012, Metz, France (3 au 6 juillet 2012)
25. Kinetic energy operator based on the polyspherical approach: Automatic procedure for generating analytical expressions.
Ndong, Mamadou; Gatti, Fabien; Lauvergnat, David
Anharmonicity in medium-sized molecules and cluster (AMOC2012), Marne-la-Vallée, France (8 au 21 avril 2012)
26. Titan's atmosphere simulation experiment using a continuous-spectrum UV-VUV synchrotron beamline.
Peng, Z.; Gautier, T.; Carrasco, N.; Giuliani, A.; Mahjoub, A.; Correia, J-J. ; Pernot, P.; Buch, A.; Bénilan, Y.; Szopa, C.; Cernogora, G.
European Planetary Science Congress 2012, Madrid, Spain (23 – 28 September 2012 2012)
27. Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation.
Pernot, P.; Cailliez, F.
Uncertainty in Computer Models 2012, Sheffield, UK (2-4 juil. 2012)
28. Semiclassically prepared molecular dynamics: fast and efficient method for simulating anharmonic IR spectra of large molecules.
Van-Oanh, Nguyen-Thi; Falvo, Cyril; Calvo, Florent; Lauvergnat, David; Basire, Marie; Gaigeot, Marie-Pierre; Parneix, Pascal
International Conference on Anharmonicity in medium-sized molecules and clusters, Marne la Vallée, France (18-21, avril 2012)
29. Integrating our the quantum nature of electron transfers at the macromolecular scales.
Řezáč, Jan; Babcock, Nathan; Sanders, Barry C.; Salahub, Dennis, R.; El Hammi, Emna; Houée-Levin, Chantal; Lévy, Bernard; Demachy, Isabelle; de la Lande, Aurélien
CECAM workshop Signaling pathways: Interplay between microscopic changes and global behavior of biological systems , ENS Cachan (octobre 2012)
30. Dynamics of open quantum systems.
Chenel, A.; Burghardt, I.; Desouter-Lecomte, M.
Modelling of biologically-inspired photoactive systems, Marseille ( 2011)
31. Photophysical properties of the Cyan Fluorescent Protein.
Fredj, A. ; Erard, M. ; Espagne, A. ; Vallverdu, G. ; Demachy, I. ; Ridard, J. ; Levy, B.; Merola, F ; Pasquier, H.
MAF12 12th international Conference on Methods and Applications of Fluorescence, Strasbourg, France (11-14 septembre 2011)
32. Excited state molecular dynamics at the nanosecond timescale: a study of fluorescence quenching in green fluorescent protein.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Excited states and non-adiabatic processes in complex systems. Theoretical approaches, Sant Feliu de Guíxols (Girona), Espagne (25–27 juillet 2011)
33. Analytical Kinetic Energy Operator Setup Using the Polyspherical Method.
Ndong, Mamadou; Gatti, Fabien; Meyer, Hans-Dieter; Lauvergnat, David
International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2011), Rennes, France (5-8 juillet 2011)
34. Effects of uncertain photolysis parameters on predictions of Titan’s photochemistry models.
Peng, Z.; Cailliez, F.; Carrasco, N.; Hébrard, E.; Dobrijevic, M.; Pernot, P.
European Planetary Science Congress 2011, Nantes, France (Sept. 2011)
35. APSIS : a Titan’s atmosphere simulation experiment using a continuous-spectrum UV synchrotron beamline.
Peng, Z.; Gautier, T. ; Carrasco, N. ; Giuliani, A. ; Cernogora, G. ; Correia, J-J.; Szopa, C. ; Pernot, P. ; Buch, A. ; Benilan, Y.
European Planetary Science Congress 2011, Nantes, France (Sept. 2011)
36. Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan’s atmospheric photochemistry.
Peng, Zhe; Gans, Bérenger; Carrasco, Nathalie; Lebonnois, Sébastien; Gauyacq, Dolorès; Pernot, Pascal
European Planetary Science Congress 2011, Nantes, France (Sept. 2011)
37. Représentations probabilistes des rapports de branchement incertains dans les modèles chimiques.
Pernot, P.
Congrès International de Métrologie, Paris, France (Nov. 2011)
38. UV-visible absorption spectra of pletinum carbonyl complexes and particles.
Rabilloud, Franck; Archirel, Pierre
WATOC IX, Saint-Jacques de Compostelle, Espagne (17-22 juillet 2011)
39. Radiative stabilization and photodissociation of HeH+ in its two lowest ³Σ+states.
Vranckx, Stéphane ; Loreau, Jérôme ; Desouter-Lecomte, Michèle ; Vaeck, Nathalie
ICPEAC XXVII, Queen's University Belfast (Juillet 2011)
40. Photodissociation and radiative stabilization of HeH+ in its a and b ³Σ+ states.
Vranckx, Stéphane ; Loreau, Jérôme ; Vaeck, Nathalie ; Desouter-Lecomte, Michèle
International Astronomical Symposium – The Molecular Universe, Universidad de Castilla-La Mancha, Tolède (Juin 2011)
41. Local control of nonadiabaticphotodissociation dynamics using Møller operators.
Vranckx, Stéphane ; Meier, Christoph ; Bomble, Laetitia ; Chenel, Aurélie ; Desouter-Lecomte, Michèle ; Vaeck, Nathalie
ICPEAC XXVII, Queen's University Belfast (Juillet 2011)
42. Implementing quantum algorithms on ultracold polar molecules.
Vranckx, Stéphane ; Pellegrini, Philippe ; Desouter-Lecomte, Michèle
Premier colloque du Groupe de Recherche CNRS 3322 « Quantum Information, Foundations & Applications », Université de Nice Sophia Antipolis (Mars 2011)
43. Implementing quantum algorithms in hyperfine levels of ultracold polar molecules.
Vranckx, Stéphane ; Pellegrini, Philippe ; Desouter-Lecomte, Michèle
ICPEAC XXVII, Queen's University, Belfast (Juillet 2011)
44. Spectres d'absorption UV-visible de complexes et de particules de platine carbonylé: étude DFT.
Archirel, Pierre; Rabilloud, Franck
RCTF XII, Namur, Belgique (4-8 juillet 2010)
45. Water-Mediated Electron Transfer Between Proteins.
Babcock, Nathan; de la Lande, Aurélien; Řezáč, Jan; Sanders, Barry C.; Salahub, Dennis, R.
CECAM Workshop , Dublin, Irlande (Mai 2010)
46. Quantum dynamics of the charge transfer inCS+ at low collision energy.
Bacchus-Montabonel, M.-C. ; Chenel, A.; Mangaud, E.; Justum, Y.; Desouter-Lecomte, M.
CUSPFEL, Heraklion, Crete (octobre 2010)
47. Calibration statistique d'un champ de force et incertitudes paramétriques dans les simulations moléculaires.
Cailliez, F. ; Pernot, P.
12ème Rencontre des Chimistes Théoriciens Francophones, Namur, Belgique (4-8 Juilet 2010)
48. First low temperature study of Titan's atmosphere reactivity with a cold plasma discharge in a nitrogen-methane gas mixture.
Carrasco, N.; Szopa, C.; Sciamma O’Brien, E.; Correia, J-J.; Cernogora, G.; Jolly, A.; Es-Sebbar, E.T.; Buch, A.; Pernot, P.
Faraday Discussion 147: Chemistry of the Planets, Saint- Jacut, France (Juin 2010)
 
49. The role of electronic decoherence in biochemical processes: the case of dioxygen activation by mononuclear copper oxygenases.
de la Lande, Aurélien; Demachy, Isabelle; Lévy, Bernard; Babcock, Nathan; Řezáč, Jan; Sanders, Barry C.; Salahub, Dennis, R.
CECAM Workshop "Quantum transport and dynamics in materials and biosystems: From molecular mechanisms to mesoscopic functionality, Dublin, Irlande (Mai 2010)
50. Autoassemblage de nanoparticules de platine synthétisées sous rayonnement: influence de la technique d'irradiation.
Dehouche, Fatène; Archirel, Pierre; Remita, Hynd; Brodie-Linder, Nancy; Traverse, Agnès
JECR XV, Bordeaux (26-28 mai 2010)
51. Protéines fluorescentes : influences réciproques de la dynamique globale de la protéine et celle du chromophore.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Les Journées Francophones des Jeunes Physico-Chimistes (JFJPC), Grenoble (17–21 octobre 2010)
52. Chromophore isomerization in fluorescent proteins of the Green Fluorescent Protein family.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
CCP5/CECAM Summer school, Methods in Molecular Simulation, Belfast, Royaume-Uni (18–27 juillet 2010)
53. Dynamique de l'état excité dans les protéines fluorescentes.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Rencontre des Chimistes Theoriciens Francophones, Namur, Belgique (4–8 juillet 2010)
54. Simulation des niveaux de torsion de l'acide nitrique : modèles 1D et 9D.
Lauvergnat, David; Nauts, André
PAMO-JSM 2010, Orsay, France (29 juin-2 juillet 2010)
55. Simulation des niveaux de torsion de l'acide nitrique : modèles 1D et 9D.
Lauvergnat, David; Nauts, André
RCTF-2010 (12ème Rencontre des Chimistes Théoriciens Francophones), Namur, Belgique (4-8 juillet 2010)
56. Photodissociation and radiative association of the a and b 3Σ+ states of HeH+ .
Loreau, J.; Vranckx, S.; Desouter-Lecomte, M.; Vaeck, N.
ECAMP X –10th European Conference on Atoms, Molecules and Photons, Salamanca, Spain (4-9 juillet 2010)
57. Dynamique quantique des molécules déformables avec ELVIBROT et TNUM.
Nauts, André; Lauvergnat, David
RCTF-2010 (12ème Rencontre des Chimistes Théoriciens Francophones), Namur, Belgique (4-8 juillet 2010)
58. Numerical investigation on the manipulation of quantum states of polar molecules with laser pulses for quantum information precessing.
Pellegrini, P.; Bomble, L.; Desouter-Lecomte, M.
ECAMP X –10th European Conference on Atoms, Molecules and Photons, Salamanque, Espagne (4-9 juillet 2010)
59. Role of dissociative recombination in Titan’s ionosphere : a reappraisal.
Plessis, Sylvain; Carrasco, Nathalie; Dobrijevic, Michel; Pernot, Pascal
F, Saint- Jacut, France (Juin 2010)
60. Spectres d'absorption UV-visible de complexes et de particules de platine carbonylé: étude DFT.
Rabilloud, Franck; Harb, Moussab; Ndome, Hameth; Archirel, Pierre
JECR XV, Bordeaux (26-28 mai 2010)
61. Propriétés diélectriques des liquides ioniques.
Van-Oanh, Nguyen-Thi; Perveaux, Aurélie; Rousseau, Bernard
12eme Rencontre des Chimistes Théoriciens Francophones, Namur, Belgique (4-8, juillet 2010)
62. Une méthode DFT mixte pour les complexes de platine carbonylés.
Archirel, Pierre
école ELMTA, Mittelwihr (5-9 octobre 2009)
63. Dynamique et contrôle de l’échange de charges.
Desouter-Lecomte, M.; Bomble, L.; Loreau, J.; Vaeck, N.
CUSPFEL, Londres (mai 2009)
64. How Measurements of rate constants at low temperature increase the predictivity of photochemical models of Titans’s atmosphere.
Pernot, P.; Hébrard, E. ; Dobrijevic, M. ; Carrasco, N.; Bergeat, A. ; Hickson, K.M. ; Canosa, A. ; Le Picard, S. ; Sims, I.R.
41th annual meeting of the Division of Planetary Science Meeting of the American Astronomical Society, Puerto-Rico, USA (Oct. 2009)
65. How Measurements of rate constants at low temperature increase the predictivity of photochemical models of Titans’s atmosphere.
Pernot, P.; Hébrard, E. ; Dobrijevic, M. ; Carrasco, N.; Bergeat, A. ; Hickson, K.M. ; Canosa, A. ; Le Picard, S. ; Sims, I.R.
European Planetary Science Congress 2009, Potsdam, Allemagne (Sept. 2009)
66. Modelling experimental lack of knowledge in chemical networks : elicitation of sumconstrained variables.
Plessis, Sylvain; Carrasco, Nathalie; Pernot, Pascal
Journées du GdR MASCOT-NUM, Paris, France (Mars 2009)
67. Water intrusion in hydrophobic cavities.
Cailliez, F. ; Demachy, I. ; Boutin, A. ; Fuchs, A. ; Trzpit, M. ; Soulard, M. ; Patarin, J.
COPS VIII, Edimbourg, Ecosse (10-13 June 2008)
68. Dynamique de solvatation de l’électron dans le glycérol.
Lampre, I.; Bonin, J.; Soroushian, B.; Pernot, P.; Mostafavi, M.
14ièmes Journées d'Etudes de Chimie sous Rayonnement (JECR), Presqu’île de Giens, France (25 – 29 mai 2008)
69. Electron affinity of carbonylated platinum particles.
Ndome, Hameth; Archirel, Pierre
ISSPIC XIV, Valladolid, Espagne (15-19 septembre 2008)
70. Complexes et Particules de Platine en Solution.
Ndome, Hameth; Archirel, Pierre
RCTF XI, Dinard, France (30 juin - 4 juillet 2008)
71. ISSI International Team : Titan atmospheric photochemical models intercomparison.
Pernot, P.
European Planetary Science Congress 2008, Muenster, Allemagne (21-26 sept. 2008)
72. Extraterrestrial cold chemistry. A need for a specific database.
Pernot, P.; Carrasco, N.; Dobrijevic, M.; Hébrard, E.; Plessis, S.; Wakelam, V.
European Planetary Science Congress 2008, Muenster, Allemagne (21-26 sept. 2008)
 
73. Key reactions in atmospheric photochemical models.
Pernot, P.; Plessis, S.; Carrasco, N.; Dobrijevic, M.; Hébrard, E.
European Planetary Science Congress 2008, Muenster, Allemagne (21-26 sept. 2008)
74. Neutral species densities in Titan’s upper atmosphere from Bayesian inversion of Cassini-INMS ion mass spectra.
Plessis, S.; Pernot, P.
European Planetary Science Congress 2008, Muenster, Allemagne (21-26 sept. 2008)
75. Simulations of the first steps of molecular growth occurring in Titan ionosphere by means of synchrotron radiation irradiation of gas mixtures inside an ion trap at high mass resolution.
Thissen, R.; Vuitton, V.; Lemaire, J.; Dehon, C.; Lavvas, P.; Smith, M.A.; Pernot, P.; Dutuit, O.; Coreno, M.; Turchini, S.; Yelle, R.V.
European Planetary Science Congress, Münster, Germany (21-26 septembre 2008)
 
76. Simulation mixte classique-quantique de Br- dans l'eau.
Van-Oanh, Nguyen Thi; Archirel, Pierre
RCTF XI, Dinard, France (30 juin - 4 juillet 2008 2008)
77. Simulation mixte classique-quantique de Br- dans l'eau.
Van-Oanh, Nguyen-Thi; Archirel, Pierre
11eme Rencontre des Chimistes Théoriciens Francophones, Dinard, France (30 juin-4 juillet 2008)
78. Laser control of wave packet dynamics in a bifurcation region.
Ndong M., Desouter-Lecomte M., Justum Y. & Lauvergnat D.
7ème Journée des phénomènes ultra rapides, Lille, France (Décembre 2006)
79. New laboratory approach to study Titan ionospheric chemistry.
Thissen R. , Dutuit O., Pernot P., Carrasco N., Lilensten J., Quirico E. & Schmitt B.
European Planetary Science Congress 1, Berlin, Allemagne (18-22 Sept. 2006)
80. Bifonctional interactions during protonation of dicarbonyls.
Akhour A., Hennouche M., Genty C., Djazi F., Chikh Z., Berruyer-Penaud F. & Bouchoux G.
XXII ème Journées françaises de Spectrométrie de masse, Montpellier (France) (26-29 septembre 2005)
81. Condensation de l'eau dans des nanonpores hydrophobes, étude par simulation moléculaire.
Demachy I.
8ème journées francophones des jeunes physicochimistes, Marly Le Roi, France (Septembre 2005)
82. Adsorption of water in hydrophobic silicalite-1 zeolite. A molecular simulation study.
Demachy I.
7th International Symposium on the Characterization of Porous Solids (Poster), Aix en Provence, France (Mai 2005)
83. Etude par simulation moléculaire de l'adsorption d'eau dans une zéolithe
hydrophobe : la silicalite-1'.

Demachy I.
21ème réunion du Groupe Français Zéolithes (GFZ), Annecy, France (Mars 2005)
84. Propriétés photophysiques de la CFP par une approche mixte classique-quantique.
Durnerin E., Ridard J., Archirel P., Demachy I. & Levy B.
9ème RCTF, Pau (France) (20-24 septembre 2005)
85. An adiabatic approach to calculate vibrational states of ammonia.
Lauvergnat D. & Nauts A.
19th colloqium on high resolution molecular spectroscopy, Salamanca, Espagne (11-16 septembre 2005)
86. 2,6,10,14-tétramethylpentadecane (pristane) vapor-liquid equilibrium properties. Experimental and simulation data.
Bourasseau E., Ungerer P., Mokbel I. & Jose J.
Thermodynamics 2003, Cambridge, UK ( 2004)
87. Simulation mixte classique-quantique de systèmes électron-cation métallique dans l'eau.
Coudert F.X., Nicolas C., Spezia R., Archirel P., Boutin A. & Levy B.
9ème RCTF, Pau (France) (20-24 septembre 2004)
88. Mixed quantum-classical simulations od electron-metal cation systems in water.
Coudert F.X., Nicolas C., Spezia R., Archirel P., Boutin A. & Levy B.
Simu Conference, Genes (Italie) (29-31 Août 2004)
89. Theoretical calculations of the stability and absorption of [Mg(ClO4)2,e-] electron pairs in THF.
Archirel P.
Modelling chemical reactivity: from gas-phase to solution and enzymes, Nancy, France (16-18 juillet 2003)
90. European Group for Atomic Spectroscopy, EGAS 35.
Desouter-Lecomte M., Lasorne B., Bacchus-Montabonel M.-C. & Vaeck N.
Wave packet simulation of the non adiabatic competitive dissociation of excited bromoacetyl chloride (Poster), Bruxelles, Belgique (juillet 2003 2003)
91. European Group for Atomic Spectroscopy, EGAS 35.
Desouter-Lecomte M., Vaeck N., Lasorne B., Lauvergnat D. & Dive G.
Wave packets in critical region of potential energy surfaces (Poster), Bruxelles, Belgique (juillet 2003 2003)
92. About the reaction of the solvated electron with Mg++ salts in THF.
Bonazzola L. & Archirel P.
CHITEL, Toulouse, France (septembre 2003)
93. Mixed quantum-classical molecular dynamics studies of a hydrated electron and cation pairs in bulk water.
Boutin A. & Nicolas C.
Femtochemistry VI, Paris, France (6 -10 juillet 2003)
94. New cation-water potentials with gaussian distributions of charges.
Demachy I.
Modelling chemical reactivity, an international conference in honor of Prof. J.L. Rivail (Poster), Nancy France (16-18 juillet 2003)
95. COMET XVIII International Conference on molecular Energy Transfer.
Desouter-Lecomte M., Lasorne B., Bacchus-Montabonel M.-C. & Vaeck N.
Wave packet simulation of the nonadiabatic competitive dissociation of excited bromoacethyl chloride (Poster), San Lorenzo de El Escurial, Espagne (juin 2003)
96. Spectres d'absorption de petits agregats d'argent en solution aqueuse.
Dubois V. & Archirel P.
Modelling chemical reactivity: from gas-phase to solution and enzymes, Nancy, France (16-18 juillet 2003)
97. Simultaneous fluorescence intensity and lifetime imaging for a quantitative study of HIV-1 integrase inhibitor distribution and efficiency in normal and GFP-coding lentivirus transduced cells.
Fontaine-Aupart M.P., Lacroix P., Daniel R., Leveque-Fort S., Tfibel F., Mouscadet J.F., Subra F., D'Angelo J., Desmaele D., Zhouri F., Pernot P. & Zrari. T.
3ème meeting international ELMI, Barcelone (juin 2003)
98. Prediction of thermodynamic derivative properties for mixtures by Monte Carlo simulation.
Lagache M., Ungerer P. & Boutin A.
Thermodynamics 2003, Cambridge, UK ( 2003)
99. Intermolecular potential development for organic mercury compounds.
Lagache M., Ungerer P., Boutin A. & Ridard J.
Thermodynamics 2003, Cambridge, UK ( 2003)
100. COMET XVIII International Conference on molecular Energy Transfer.
Lasorne B., Desouter-Lecomte M., Lauvergnat D. & Dive G.
Quantum dynamics in reduced dimensionality (poster), San Lorenzo de El Escurial, Espagne (juin 2003)
101. Mixed quantum-classical molecular-dynamics studies of a hydrated electron and cation pairs in bulk water.
Spezia R., Nicolas C., Archirel P., Levy B. & Boutin A.
Modelling chemical reactivity: from gas-phase to solution and enzymes, Nancy, France (16-18 juillet 2003)
102. Prediction of excess property functions by Monte Carlo simulation.
Ungerer P.
European Seminar on Applied Thermodynamics, Lahnstein, Allemagne ( 2003)
103. Temperature, density, and pressure dependence of relaxation times in supercooled liquids.
Alba-Simionesco C., Kivelson D. & G.Tarjus
Slow dynamics and glass transition, Bangalore, Inde (janvier 2002)
104. Etude de la localisation des cations dans une zéolithe.
Beauvais C. & Boutin A.
Réunion du Groupe Français des zéolithes, Obernai, France (20-22 mars 2002)
105. Effet isotopique durant la dissociation du dimère de l'acétone protoné.
Berruyer-Penaud F., Bouchoux G., McMahon T. B., Norrmann K. & Salpin J.-Y.
XIX ème Journées françaises de Spectrométrie de masse, Chaville, France (17-20 septembre 2002)
106. Freezing/melting behavior of fluids confined in carbon nanotubes and MCM- 41'.
Hung F., Siperstein F., Sliwinska M., Alba-Simionesco C. & Gubbins K.
, AICHE, Etats-Unis (novembre 2002)
107. Dynamique autour de points critiques des surfaces d'énergie potentielle par la méthode des hamiltoniens contraints.
Lasorne B., Desouter-Lecomte M., Baloitcha E., Lauvergnat D., Dive G., Vaek N. & Bacchus-Montabonel M.-C.
8ème Rencontre des Chimistes Théoriciens Francophones, Strasbourg 1 (6-20 septembre 2002)
108. Dynamics around critical points of the PES with constrained Hamiltonians.
Lasorne B., Desouter-Lecomte M., Baloitcha E., Lauvergnat D., Justum Y., Vaek N., Bacchus-Montabonel M.-C. & Dive G.
Quantum Dynamical Concepts: From Diatomics to Biomolecules, Seminar and Workshop, Dresden, Allemagne (2 avril - 5 mai 2002)
109. Etude de l'adsorption des hydrocarbures dans les zéolithes par simulation moléculaire Monte Carlo dans l'ensemble grand canonique.
Pascual P. & Boutin A.
Réunion du Groupe Français des zéolithes, Obernai, France (20-22 mars 2002)
110. Étude théorique (1+11)D de la rotation interne du méthanol.
Blasco S. & Lauvergnat D.
8ème Rencontre des chimistes Théoriciens Francophones, Strasbourg (16-20 septembre 2002)
111. Influence de la pression sur le PolyButadiène et le PolyIsoButylène : Structure locale et dynamique lente.
Chauty A., Alba-Simionesco C., Frick B., Willner L. & Goncharenko I.
Journées de la Diffusion Neutronique, JDN11, Giens (mai 2002)
112. Transferable parameters for the anisotropuic united atoms potential model for aromatics.
Contreras-Camacho O., Mackie A., Boutin A., Ungerer Ph. & Fuchs A.
AIChE fall meeting, Indianapolis, USA (November 3-8 2002)
113. Developement of a new Anisotropuic United Atoms force field for aromatic hydrocarbons.
Contreras-Camacho O., Mackie A., Ungerer Ph. & Boutin A.
AIChE fall meeting, Indianapolis, USA (November 3-8 2002)
114. Mécanismes d’échange de ligands dans les complexes quadruplement liés Mo2Cl4(R2P-CH2-CH2-PR2)2’.
Demachy I., Blasco S., Jean Y. & Lledos A.
8ème Réunion des Chimistes Théoriciens Français, Strasbourg (20-25 septembre 2002)
115. Effet du confinement sur la transition vitreuse du toluène confiné dans des matrices mésoporeuses.
Dosseh G., Morineau D., Xia Y., Alba-Simionesco C., Teboul V. & Frick B.
Journées de la Diffusion Neutronique, Gien (mai 2002)
116. Description Monte Carlo de petits agrégats métalliques en solution aqueuse.
Dubois V. & Archirel P.
8ème RCTF, Strasbourg, France (16-20 septembre 2002)
117. Low frequency dynamics of polymer glasses and melts under pressure.
Frick B., Alba-Simionesco C. & Chauty A.
Workshop on Non-equilibrium phenomena in Supercooled liquids, Pise, Italie (septembre 2002)
118. DPD simulations of polymer melts.
Guerrault X. & Rousseau B.
Soft Simu 2002 - Novel methods in soft matter simulations, International Summer School, Helsinki/Espoo, Finland (May 31-June 6 2002)
119. Structure du benzène liquide et vitreux confiné dans des mésopores modèles.
Morineau D., Dumont E., Xia Y. & Alba-Simionesco C.
Journées de la Diffusion Neutronique, JDN11, Giens (mai 2002)
120. Molecular liquids confined in cylindrical pores.
Morineau D., Xia Y., Dosseh G. & Alba-Simionesco C.
5th Liquid Matter conference, Constance, Allemagne ( 2002)
121. Spectroscopie "ab initio" et réduction de dimensionnalité.
Nauts A. & Lauvergnat D.
PAMO, Bourges, France (1-4 juillet 2002)
122. Slow relaxation process and thermodynamic properties of polymers melts and blends under pressure.
Chauty A., Alba-Simionesco C. & Alegria A.
4th International Discussion Meeting on Relaxations in Complex Systems, Heraklion, Crète (17-24 Juin 2001)
123. Phase transition and structure of benzene confined in MCM41 and SBA.
Dosseh G., Morineau D., Xia Y. & Alba-Simionesco C.
4th International Discussion Meeting on Relaxations in Complex Systems, Heraklion, Crète (17-24 Juin 2001)
124. Dynamics around critical points of PES with constrained Hamiltonian.
Lasorne B., Desouter-Lecomte M., Vaeck N. & Bacchus M.-C.
Symposium Theoretische Chemie STC, Bad-Herenalb, Allemagne ( 2001)
125. Propriétés de liquides vitrifiables confinés dans des MCM-41.
Morineau D., Xia X., Dosseh G., Alba-Simionesco C. & Bellissent-Funel M.-C.
Journées du Groupe Français des Zéolithes, Namur (14-16 mars 2001)
126. Toluene confined in cylindrical pores and the glass transition.
Morineau D., Xia Y., Teboul V., Dosseh G., Alba-Simionesco C., Geil B. & Frick B.
4th International Discussion Meeting on Relaxations in Complex Systems, Heraklion, Crète (17-24 Juin 2001)
127. Electron capture cross section from wave packet-methods.
Baloitcha E., Desouter-Lecomte M., Vaeck N. & Bacchus-Montabonel M.-C.
Symposium Theoretische Chemie STC, Bad-Herenalb, Allemagne ( 2001)
128. Processus de relaxation lente et propriétés thermodynamiques de fondus de polymères sous pression.
Chauty A., Morineau D., Alba-Simionesco C. & Alegria A.
Société Française des Polymères, Nancy (juillet 2001)
129. Etude du mode de coordination des ligands S2 dans les complexes bimetallqiues du type Fe2Cp2(S2)2.
Jean Y., Demachy I., Blasco S. & Lledos A .
27ème Congrès des Chimistes Théoriciens d'Expression Latine (CHITEL) (Poster), Toulouse (Septembre 2001)
130. Ruptures de symétrie dans les liaisons à trois électrons.
Braida B. & Hiberty P.
7ème Réunion des Chimistes Théoriciens Francophones, Gruissan (9-13 octobre 2000)
131. Liaisons à trois électrons dans les ions radicaux.
Braida B. & Hiberty P.
Journées francophones des jeunes physico-chimistes, Ecole Polytechnique (10-12 mai 2000)
132. Cristallisation et fusion du benzène et du cyclohexane confinés dans des MCM-41.
Dosseh G., Morineau D. & Alba-Simionesco C.
GALERNE 2000 : Cohésion structurale, ordre et modèle d'organisation, Le Cap d'Agde (24-29 septembre 2000)
133. Pressure and temperature effects on polymer dynamics.
Frick B. & Alba-Simionesco C.
EPS-CMD18 conference, Montreux, Suisse (Mars 2000)
134. Calcul ab-initio des constantes de vitesse pour la collision Si 4+ + He}.
Bacchus-Montabonel M.-C., Baloitcha E., Desouter-Lecomte M. & Vaeck N.
Colloque de la division de Physique Atomique, Moléculaire et Optique de la Société Française de Physique (PAMO2000), Lyon (10-13 juillet 2000)
135. Ab-initio molecular treatment of electron capture in ion-atom collisions.
Bacchus-Montabonel M.-C., Vaeck N. & Desouter-Lecomte M.
Topics on Atomic and Molecular Physics in Fusion Plasmas, Madrid, Espagne (13-15 septembre 2000)
136. Time-dependent and time-independent wave packet methods for charge-exchange processes in ion-atom collisions. Application to Si4++ He'.
Baloitcha E., Desouter-Lecomte M., Vaeck N. & Bacchus-Montabonel M.-C.
Dynamical Aspects of Atomic and Molecular Systems (DYNAM), Arcachon, France (31 mai - 3 juin 2000)
137. Etude du mode de coordination des ligands S2 dans les complexes bimétalliques du type Fe2Cp2(S2)2.
Blasco S., Demachy I., Jean Y. & A. Lledos
7ème Réunion des Chimistes Théoriciens Français, Gruissan (octobre 2000)
138. H transfer dynamics in rigidly or adiabatically constrained systems. Isomerization of HCN, H2CO and H3CO.
Desouter-Lecomte M., Justum Y., Lauvergnat D. & Dive G.
DYNAM 2000 (Satellite meeting of the Xth ICQC), Arcachon (du 31/05 au 03/06 2000)
139. Calcul numérique exact d'un opérateur énergie cinétique en cordonnées curvilignes.
Lauvergnat D. & Nauts A.
7RCTF (7ème Rencontre des Chimistes Théoriciens Francophones), Gruissan (09-13/10 2000)
140. Niveaux vibrationnellement très excités de molécules "molles". Approximation Adiabatique Harmonique (HADA).
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
PAMO 2000 (Colloque de la division de physique atomique, moléculaire et optique de la société française de physique), Lyon (10-13 juillet 2000)
141. A harmonic adiabatic approximation (HADA) to calculate highly excited vibrational levels of "floppy molecules".
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
General Scientific Meeting of the Belgian Physical Society, Louvain-la-Neuve, Belgique (25-26 mai 2000)
142. A harmonic Adiabatic Approximation (HADA) to calculate highly excited vibrational levels of "floppy molecules".
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
PRAHA2000 (The 16th International Conference on High Resolution Molecular Spectroscopy), Prague, République Tchèque (du 03/09 au 07/09 2000)
143. A harmonic Adiabatic Approximation (HADA) to calculate highly excited vibrational levels of "floppy molecules".
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
DYNAM 2000 (Satellite meeting of the Xth ICQC), Arcachon (du 31/05 au 03/06/ 2000)
144. Protonation of a,w-alkylamines in the gas phase : thermochemistry and reactivity of the protonated forms.
Penaud-Berruyer F.
15th International Mass Spectrometry Conference, Barcelone, Espagne ( 2000)
145. Traitement ab-initio pour le calcul des constantes de vitesse à basse température dans les collisions ion-atome.
Vaeck N., Bacchus-Montabonel M.-C., Baloitcha E. & Desouter-Lecomte M.
7ème Rencontre des Chimistes Théoriciens Francophones (7ème RCTF), Gruissan, France (9-13 octobre 2000)
146. Wave packet dynamics for electron capture in ion-atom collisions.
Vaeck N., Baloitcha E., Bacchus-Montabonel M.-C. & Desouter-Lecomte M.
2th EGAS, European Group of Atomic Spectroscopy, Vilnius, Lithuanie (4-7 juillet 2000)
147. Sequential activation of methane by W+ in the gas phase : a theoretical study.
Simon A., Ohanessian G. & Maitre P.
Congrès ERIG, Gif-sur-Yvette (novembre 1999)
148. Singlet-triplet separation along internal rotation in quadruply bonded dimolybdenum complexes.
Demachy I., Jean Y. & Lledos A.
Fourth European Workshop "Quantum systems in Chemistry and Physics", Marly le Roi (avril 1999)
149. Analyse théorique de la structure des dérivés triamino de l'aluminium Al(NR2)3.
Fleurat-Lessard P. & Volatron F.
Cinquième école d'été de physicochimie théorique, Marly-le-Roi (septembre 1999)
150. NMR study of C60.4C6H6 and C60.C7H8 by polarization inversion of rare-spin magnetization.
Grell A.S., Masin F., Messari I., Gelbcke M., Tekely P., Ceolin R. & Szwarc H.
XIIIth International Winterschool on Electronic Properties of Novel Materials, Kirchberg, Autriche (février-mars 1999)
151. Glassforming liquids in confined geometry (MCM-41).
Morineau D., Dosseh G., Alba-Simionesco C., Llewellyn P. & Wu J.
7th International Workshop on Disordered Systems, Molveno-Andalo, Italie (1-4 mars 1999)
152. Glacial phase in triphenylphosphite.
Morineau D., Dosseh G., Alba-Simionesco C., Tarjus G., Demirjian B. & Kivelson D.
7th International Worshop on Disordered systems, Molveno-Andalo, Italie (1-4 mars 1999)
153. Changement de l'état électronique fondamental entre le p-phénylène bis (méthylène) et son dérivé fluoré.
Demachy I. & Jean Y.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
154. Analyse théorique de la structure des derives triamino de l'aluminium Al(NR2)3.
Fleurat-Lessard P. & Volatron F.
Journées Francophones des Jeunes Physico-chimistes, Montpellier (juillet 1998)
155. Etude théorique des distorsions structurales du tetrakis(dimethyle amino) ethylene.
Fleurat-Lessard P. & Volatron F.
Journées Francophones des Jeunes Physico-chimistes, Montpellier (juillet 1998)
156. Etude DFT de la rotation interne dans le dimère quadruplement lié Mo2Cl4(PH3)4.
Lledos A. & Jean Y.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
157. Network versus clustering phenomena in H-bonded liquids.
Morineau D. & Alba-Simionesco C.
II Workshop on Non Equilibrium Phenomena in Supercooled Fluids, Glasses and Amorphous Materials, Pise, Italie (27 septembre-2 octobre 1998)
158. Capacité d'un fragment métallique ML5 à casser une liaison H-H.
Tomas J., Lledos A. & Jean Y.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
159. Le complexe de Kubas revisité : étude théorique de l'addition de H2 et structure de la forme dihydrure.
Tomas J., Lledos A. & Jean Y.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
160. The preoptimised VB method with localised and delocalised orbitals. Application to He2+, He3+, Ar2+, Na+H20 and Cu+H20.
Archirel P. & Langenberg H.
Fourth annual SRMI meeting, Castle Liblice, Czech Republic (16-20 février 1997)
161. Calcul simultané de l'état fondamental et des états excités de petits clusters ioniques.
Archirel P., Langenberg H. & Bucur B.
Ecole d'Eté CNRS-CEA sur la physicochimie des états excités, Aspet, France (7-12 septembre 1997)
Communication orale sans actes dans congrès
1. Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation.
Cailliez, Fabien; Pernot, Pascal
SIAM Conference on Uncertainty Quantification, Lausanne, Suisse (5-8 avril 2016 2016)
2. The Coordinate problem.
Lauvergnat, David
Extended Software Development Workshop: Quantum Dynamics, Maison de la Simulation, Saclay, France (27 juin - 8 juillet 2016)
3. Dynamique quantique (des noyaux).
Lauvergnat, David
MeMoSim2015: Méthodes de modélisation et simulation multiéchelles, Lyon, France (30 mars-2 avril 2015 2015)
4. Vibrational spectra for large systems with sparse grid: Application on C3H7+ and C3D7+ in 17D.
Lauvergnat, David; Nauts, André
MOLIM (Molecules in Motion): General Meetings, Marne-la-Vallée France (27-29 aout 2015)
5. Dynamics of open quantum systems .
Mangaud, E.; Meier, C.; Desouter-Lecomte, M.
Les Toulousaines du Calcul Atomique et Moléculaire, Toulouse, France (Novembre 2015)
6. Electron transfer in mixed-valence organic compounds.
Mangaud, E.; Meier, C; de la Lande, A; Desouter-Lecomte, M.
GDR THEMS Dynamique quantique dans les systèmes moléculaires , Orsay, France (Novembre 2015)
7. Quantum dynamics simulator with the motional states of an ion in an anharmonic trap.
Santos, L.; Justum, Y.; Desouter-Lecomte, M.; Vaeck, N.
Quantum Cybernetics & Control, Nottingham (janvier 2015)
8. Simulations Monte-Carlo / DFT de spectres d'absorption d'Espèces Radiolytiques.
Archirel, P.
JECR, Fréjus (Var) (18-23 mai 2014)
9. Thermodynamics of associated mixtures at the limit of miscibility.
Artola, Pierre-Arnaud ; Raihane, Ahmed ; Crauste-Thibierge, Caroline ; Merlet, Denis ; Emo, Mélanie ; Alba-Simionesco, Christiane ; Rousseau, Bernard
Thermodynamics at different scales: force fields and methods, Imperial College London (9/10 janvier 2014)
10. Modeling of synchrotron-based laboratory simulations of Titan's ionospheric photochemistry.
Carrasco, Nathalie; Peng, Zhe; Pernot, Pascal
46th DPS Meeting, Tucson, Arizona (09-14 nov 2014)
 
11. Dynamics and control of open quantum systems: Charge transfer at an heterojunction and control of an isomerization.
Chenel, A.; Meier, C.; Desouter-Lecomte, M.
GDR THEMS-Dynamique quantique dans les systèmes moléculaires, Orsay (Décembre 2014)
12. Simulateur quantique de dynamique moléculaire à partir des états vibrationnels d’in ion piégé .
Desouter-Lecomte, M.;Santos,L.; Justum, Y.; Vaeck, N.
GDR THEMS-Dynamique quantique des systèmes moléculaires, Bordeaux (décembre 2014)
13. Étude du transfert d'électron dans le cryptochrome par dynamique dissipative.
Devolder, A.; de la Lande, A.; Desouter-Lecomte, M.
GDR THEMS-Dynamique quantique dans les systèmes moléculaires, Bordeaux (décembre 2014)
14. Dynamique quantique avec des grilles creuses.
Lauvergnat, D.; Nauts, A.
Journées scientifiques du GDR ThéMS, Bordeaux (9-11 décembre 2014)
15. Dissipative dynamics of charge transfer in organic mixed-valence compounds.
Mangaud, E.; Meier, C.; Desouter-Lecomte, M.
GDR THEMS-Dynamique quantique dans les systèmes moléculaires, Bordeaux (décembre 2014)
16. Dynamics of open quantum systems : Electron transfer in mixed-valence organic compounds.
Mangaud, E.; Meier, C; de la Lande, A; Desouter-Lecomte, M.
GDR THEMS Dynamique quantique dans les systèmes moléculaires, Bordeaux, France (décembre 2014)
17. 26. Stratégies de simulations quantiques de transfert d’électrons ou d’excitation dans un environnement.
Desouter-Lecomte, M.
Journée de la fédération CPPPS (Chimie Physique Paris-Sud), Orsay (février 2013)
18. Mechanism of hydride transfer between flavins.
Gillet, Natacha; Demachy, Isabelle; Moliner, Vicent; Lévy, Bernard; Piquemal, Jean-Philip; de la Lande, Aurélien
Theobio 2013, Götheborg (24-27 juin 2013)
19. Approches statistiques de la calibration d’un champ de forces et utilisation de surfaces de réponse pour l'optimisation globale.
Cailliez, F. ; Pernot, P.
13e Rencontre des Chimistes Théoriciens Francophones, Marseille, France (1-5 Juillet 2012)
20. Modelling the multi-scale nature of long range electron transfers within flavohemoglobins.
de la Lande, Aurélien; El Hammi, Emna; Houée-Lévin, Chantal; Rezac, J; Lévy, Bernard; Demachy, Isabelle; Baciou, Laura
Congrès SFFBM-SFB, Grenoble (21-23 octobre 2012)
21. Transformation des alcools en eau sur les particules de platine en solution.
Dehouche, Fatène; Archirel, Pierre; Remita, Hynd; Brodie-Linder, Nancy; Traverse, Agnès
JECR XVI, Sinès, Portugal (27-31 mai 2012)
22. Interplay between electronic changes and protein dynamics : the case of fluorescence and electron transfer.
Demachy, Isabelle
- Workshop CECAM « Signalling pathways: interplay between microscopic changes and global behaviour of biological systems », ENS Cachan (8- 10 octobre 2012 2012)
23. Simulation of the excited state chromophore-protein interplay in fluorescent proteins.
Jonasson, Gabriella; Ridard, Jacqueline; Lévy, Bernard; Demachy, Isabelle
The International Society of Quantum Biology and Pharmacology (ISQBP) President's Meeting, Stockholm (17-20 juin 2012)
24. Spectroscopie ab initio avec ELVIBROT et TNUM : mouvements de grande amplitude.
Lauvergnat, David; Nauts, André
PAMO-JSM 2012, Metz, France (3 au 6 juillet 2012)
25. Parametric identification for spectrokinetic models.
Pernot, P.
Chemometrics in time-resolved and imaging spectroscopy - Instrumental measurements and data analysis, Lille, France (3–4 Dec. 2012)
26. Managing uncertain branching ratios in chemical models.
Pernot, P.; Plessis, S.; Carrasco, N.
Uncertainty in Computer Models 2012, Sheffield, UK (2-4 juil. 2012)
27. Statistical calibration of a forcefield and uncertainty of molecular simulation predictions.
Cailliez, F. ; Pernot, P.
Thermodynamics 2011, Athènes, Grèce (1-3 Septembre 2011)
28. Analyse de sensibilité et optimisation des paramètres d’un champ de forces à l’aide de processus gaussiens.
Cailliez, F. ; Pernot, P.
JFJPC 12, Saint-Nectaire, France (17-21 Octobre 2011)
29. Dynamique dissipative non-markovienne : application au transfert d’énergie dans un polymère conducteur.
Chenel, A.; Burghardt, I.; Desouter-Lecomte,M.
JFJPC12, Clermont Ferrand (septembre 2012 2011)
30. Quel lien entre corrélation et interaction ?.
Désenfant, Michèle; Pernot, Pascal; Vasseur, Olivier
Congrès International de Métrologie, Paris, France (Nov. 2011)
31. Investigating charge transfer processes with the deMon2k constrained DFT modules.
de la Lande, Aurélien
11th deMon developers Workshop, Brême, Allemagne (Juillet 2011)
32. Excited State Molecular Dynamics at the Nanosecond Timescale : a study of Fluorescence Quenching of Green Fluorescent Protein.
Demachy, Isabelle; Jonasson, Gabriella; Ridard, Jacqueline; Lévy, Bernard
TheoBio, Madère, Portugal (juin 2011)
33. Protéines Fluorescentes : dynamique nanoseconde à l'état excité.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Les Journées Francophones des Jeunes Physico-Chimistes (JFJPC), Saint-Nectaire (17–21 octobre 2011)
34. Dynamique nanoseconde d'une protéine à l'état excité : extinction de fluorescence dans la GFP.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Groupe de graphisme et modélisation moléculaire (GGMM2011), La Rochelle (30 mai – 1 juin 2011)
35. Protéines fluorescentes : influences réciproques de la dynamique globale de la protéine et celle du chromophore.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Modeling of biologically-inspired photoactive systems, Marseille (30 mars – 1 avril 2011)
36. Protéine fluorescente verte une étude théorique du quenching de fluorescence .
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Transferts d’électrons en biologie. Approches structure-fonction et spectro-imageries, Orsay (17–18 mars 2011)
37. Dynamique nanoseconde d'une protéine à l'état excité : extinction de fluorescence dans la GFP.
Jonasson, Gabriella; Ridard, Jacqueline; Levy, Bernard; Demachy, Isabelle
Journées Modélisation de Paris, Paris (18-19 mai 2011)
38. Physical chemistry and photophysics of the cyan fluorescent protein.
Merola, F ; Pasquier, H. ; Erard, M. ; Espagne, A. ; Fredj, A. ; Alvarez, L. ; Vallverdu, G. ; Jonasson, G. ; Demachy, I. ; Ridard, J. ; Levy, B.
MAF12 : 12th Conference on Methods and Applications of Fluorescence Spectroscopy, Imaging and Probes, Strasbourg, France (11-14th September 2011 2011)
39. Matrix-chromophore relationships in the Green Fluorescent Protein: insights from recent experimental and theoretical studies.
Merola, F. ; Pasquier, H. ; Erard, M. ; Fredj, A. ; Jonasson, G. ; Ridard, J. ; Levy, B. ; Demachy, I.
Journees d'Automne 2011 du GFP2P, Orsay, France (28-29 novembre 2011 2011)
40. Modeling of Atmospheric Photochemitry SImulated by Synchrotron setup.
Peng, Zhe; Carrasco, Nathalie; Pernot, Pascal
European Planetary Science Congress 2011, Nantes, France (Sept. 2011)
41. Production of neutral species in Titan’s ionosphere through dissociative recombination of ions as measured by INMS.
Plessis, Sylvain; Carrasco, Nathalie; Dobrijevic, Michel; Pernot, Pascal
European Planetary Science Congress 2011, Nantes, France (Sept. 2011)
42. Gas mixture solubilities in polyethylene below its melting temperature. A molecular simulation study.
Rousseau, Bernard
25th European Symposium on Applied Thermodynamics, Saint Petersburg, Russie (24-27 juin 2011)
43. Improving anharmonic infrared spectra using semiclassically prepared molecular dynamics simulations.
Van-Oanh, Nguyen-Thi; Falvo, Cyril; Calvo, Florent; Lauvergnat, David; Basire, Marie; Gaigeot, Marie-Pierre; Parneix, Pascal
Journées Modélisation ENS-ENSCP, Paris, France (mai 2011)
44. Portes logiques sur les niveaux rovibrationnels de molecules diatomiques piégées.
Bomble, L.; Pellegrini, P.; Desouter-Lecomte, M.
PAMO 2010, Orsay (juillet 2010 2010)
45. High resolution mass spectrometry for Titan’s aerosol analysis.
Carrasco, N.; Pernot, P.; Szopa, C.; Thissen, R.; Briois, C.; Thirkell, L.; Orbitrap Team
European Planetary Science Congress 2010, Rome, Italie (Sept. 2010)
46. Structure polymérique des tholins de Titan.
Carrasco, N.; Pernot, P.; Thissen, R.; Quirico, E.; Hadamcik, E.; Szopa, C.; Cernogora, G.
Colloque quadriennal du PNP (Programme National de Planétologie), Brest, France (Sept. 2010)
 
47. Gaseous chemistry for a Titan’s atmospheric plasma experimental simulation.
Carrasco, Nathalie; Gautier, Thomas; Sciamma-O’Brien, Emma; Szopa, Cyril; Cernogora, Guy; Buch, Arnaud; Pernot, Pascal
European Planetary Science Congress 2010, Rome, Italie (Sept. 2010)
48. An innovating tool to analyze electronic structures: constrained DFT and ELF analysis.
de la Lande, Aurélien
ELF 20 years Workshop, Paris, France (juin 2010)
49. Intégrations multidimensionnelles par grilles creuses (de type Smolyak) : application à la dynamique quantique.
Lauvergnat, David
Journées de Modélisation de Paris l'ENS-ENSCP, Paris (3-4 juin 2010)
50. Laser pulse driven quantum algorithms with ultracold polar molecules in an electric field.
Pellegrini, P.; Bomble, L.; Desouter-Lecomte, M.
DAMOP 2010, Houston USA (juin 2010 2010)
51. Chemistry of Titan’s atmosphere at the ”10% uncertainty horizon".
Peng, Zhe; Pernot, Pascal; Carrasco, Nathalie; Hébrard, Eric; Dobrijevic, Michel
Faraday Discussion 147 : Chemistry of the Planets, Saint- Jacut, France (Juin 2010)
52. KIDA (KInetic Database for Astrochemistry).
Pernot, Pascal; Wakelam, Valentine; KIDA Team
European Planetary Science Congress 2010, Rome, Italie (Sept. 2010)
53. Modeling of viscoelastic properties of hydrosoluble polymers using Dissipative Particle Dynamics simulations.
Rousseau, Bernard
PPEPPD 12, Suzhou, Jiangsu, China (16-21 mai 2010)
54. Absorption spectrum of the aqueous bromide by quantum-classical molecular dynamics.
Van-Oanh, Nguyen-Thi; Archirel, Pierre
International Second Conference on Transient Chemical Structures in Dense Media, Paris, France (29 Nov - 3 Dec 2010)
55. Calcul de spectre d'absorption par simulation moléculaire : incertitudes statistique et liées à la fonctionnelle de la densité.
Vallverdu, Germain; Demachy, Isabelle; Ridard, Jacqueline; Lévy, Bernard
Journées Modélisation de l'ENS - ENSC Paris, Paris, France (juin 2009)
56. Mass Spectral Analysis of PAMPRE Tholins.
Horst, S.; Adams, R.; Carrasco, N.; Djevahirdjian, L.; Pernot, P.; Sciamma-O’Brien, E.; Szopa, C.; Thissen, R.; Vuitton, V.; Yelle, R.V.
41th annual meeting of the Division of Planetary Science Meeting of the American Astronomical Society, Puerto-Rico, USA (Oct. 2009)
57. First results of the ISSI workshop on the comparison of 1D photochemical models of Titan atmosphere.
Pernot, P.; Bell, J.; Carrasco, N.; Dobrijevic, M.; Hébrard, E.; Lara, L.; Lebonnois, S.; Waite, J.H.; Westlake, J.H.
European Planetary Science Congress 2009, Potsdam, Allemagne (Sept. 2009)
58. Low-temperature chemistry : modelling with very large uncertainties.
Pernot, Pascal; Plessis, Sylvain; Carrasco, Nathalie; Dobrijevic, Michel; Hébrard, Eric; Wakelam, Valentine
Journées du GdR MASCOT-NUM, Paris, France (Mars 2009)
59. Représentation stochastique des rapports de branchement de recombinaison dissociative : vers un modèle couplé de la ionosphère de Titan.
Plessis, Sylvain; Carrasco, Nathalie; Pernot, Pascal
10èmes Journées Francophones des Jeunes Physico-Chimistes (JFJPC 10), Ambleteuse, France (Oct. 2009)
60. Chemistry in Titan’s ionosphere : towards a realistic ion-neutral coupled model.
Plessis, Sylvain; Carrasco, Nathalie; Pernot, Pascal
EGU General Assembly, Vienne, Autriche (Avril 2009)
61. Chemistry in Titan’s ionosphere : contribution of dissociative recombination to ionneutral coupled models.
Plessis, Sylvain; Pernot, Pascal ; Carrasco, Nathalie
European Planetary Science Congress 2009, Potsdam, Allemagne (Sept. 2009)
62. Gas solubility in semi-crystalline polyethylene as studied by Monte Carlo simulations.
Rousseau, Bernard
EQUIFASE 2009 - VIII IBEROAMERICAN CONFERENCE ON PHASE EQUILIBRIA AND FLUID PROPERTIES FOR PROCESS DESIGN, Praia da Rocha, Algarve, Portugal (17-21 octobre 2009)
63. Viscositiy of ionic liquids from equilibrium and nonequilibrium molecular dynamics.
Van-Oanh, Nguyen-Thi; Houriez, Celine; Rousseau, Bernard
Journées Modélisation ENS-ENSCP, Paris, France (15-16, juin 2009)
64. Etude de l'eau confinée en milieu hydrophobe.
Cailliez, F. ; Rault, M. ; Boutin, A. ; Demachy, I. ; Fuchs, A.
11ème Rencontre des Chimistes Théoriciens Francophones, Dinard, France (juillet 2008)
65. Growth Processes of the Organic Matter in Titan Upper Atmosphere.
Carrasco, N.; Pernot, P.; Szopa, C.; Cernogora, G.
40th annual meeting of the Division for Planetary Sciences of the American Astronomical Society, Ithaca, USA (Oct. 2008)
66. Theoretical studies of the radiationless decay of the Green Fluorescent Protein chromophore in water and in protein.
Demachy, Isabelle; Vallverdu, Germain; Ridard, Jacqueline; Lévy, Bernard
International Society of Quantum Biology and Pharmacology ISQBP, Ascona, Suisse (juin 2008)
67. Uncertainty analysis in Titan ionospheric simulated ion mass spectra : unveiling a set of issues for models accuracy improvement.
Hébrard, E.; Carrasco, N.; Dobrijevic, M.; Pernot, P.
37th COSPAR Scientific Assembly, Montreal, Canada (Juil. 2008)
68. DPD simulations of polymer melts: From Rouse dynamics to reptation using soft potentials.
Lahmar, Flavien ; Rousseau, Bernard
Dynamics of soft Matter, Boston, MA, USA (4-6 décembre 2008)
69. Spectroscopie et dynamique vibrationnelle de molécules déformables : Apport des méthodes ab-initio.
Lauvergnat, David
1er réunion du GdR SpecMo, Paris, France (20-21 octobre 2008)
70. Perspectives, types de molécules candidates.
Lauvergnat, David
1er demi-Journée ICMMO-LCP , Orsay, France (20 février 2008)
71. Propriétés photophysiques de la Cyan Fluorescent Protein.
Pasquier, H.; Merola, F.; Erard, M.; Ridard, J.; Demachy, I.; Vallverdu, G.; Levy, B.; Pernot, P.; Grailhe, R.
Journées d'Automne 2008 du GFP2P, Ecole Polytechnique, Palaiseau (26-28 novembre 2008)
72. Chemical modeling and data inversion in presence of uncertainty on model and data.
Pernot, P.; Plessis, S.; Carrasco, N.
European Planetary Science Congress 2008, Muenster, Allemagne (21-26 sept. 2008)
73. DPD simulation of polymer melts: From Rouse dynamics to reptation using soft potentials.
Rousseau, Bernard ; Lahmar, Flavien
Dissipative Particle Dynamics: Addressing deficiencies and establishing new frontiers , EPFL, Lausanne, Suisse (16-18 juillet 2008)
74. IR spectra of floppy molecules: quantum dynamics approaches.
Lauvergnat, David
EPITOPES Meeting (Electrons plus infrared TO probe and Elucidate Structures), Gif-Sur-Yvette, France (5-7 décembre 2007)
75. Dynamique et Spectroscopie de molécules déformables : Apport des méthodes .
Lauvergnat, David
Journée Scientifique du Calcul Appliqué de Paris Sud, Orsay, France (27 mars 2007)
76. Dynamique quantique : modélisation des phénomènes dépendants du temps.
Lauvergnat, David
Journées Modélisation de l'ENS-ENSCP, Paris, France, (6-7 juin 2006)
77. Effects of internal hydrophilic defects on water intrusion in all-silica zeolites: confrontation of experimental and molecular simulation results.
13- Fuchs Alain, Demachy Isabelle, Desbiens Nicolas, Cailliez Fabien, Stirneman Guillaume, Trzpit Mickaël, Soulard Michel, Patarin Joël
7th International Symposium on the Characterisation of Porous Solids , Aix en Provence, France (25-28 mai 2005)
78. A harmonic Adiabatic Approximation (HADA) to calculate highly excited vibrational levels of .
Lauvergnat, David; Nauts, André
PRAHA2000 (The 16th International Conference on High Resolution Molecular Spectroscopy), Prague, République Tchèque (3-7 septembre 2000)
Communication orale diverse (Séminaire ...)
1. Evolution du GUM - L'approche bayésienne.
Pernot, P.
Journée Technique du Collège Français de Métrologie, Paris (14 mars 2017)
2. Initiation à l'analyse bayésienne des données.
Pernot, P.
Séminaires du Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est Marne la Vallée (02 déc. 2016)
 
3. Introduction à l'évaluation des incertitudes par propagation des distributions.
Pernot, P.
Action Nationale de Formation CNRS, Orsay, France (19-22 mai 2015)
4. Initiation à la Propagation des Incertitudes.
Pernot, P.
Séminaire Chimie, IUT d'Orsay (11 juin 2015)
5. Simulations Monte-Carlo / DFT de spectres d'absorption UV - visible d'espèces radiolytiques.
Archirel, P.
Laboratoire de Chimie Théorique, Université Paris 6, Paris (17 juin 2014)
6. Simulations Monte-Carlo / DFT de spectres d'absorption UV - visible d'espèces radiolytiques.
Archirel, P.
Journées de Modélisation, Paris (18-19 septembre 2014)
7. ATP et transfert d'électrons dans les cryptochromes.
Cailliez, Fabien; de la Lande, Aurélien
Workshop du Sud Parisien, Orsay (2 avril 2014)
8. Force-field optimisation and uncertainty propagation in molecular simulation.
Cailliez, Fabien; Pernot, Pascal
Imperial College, Londres (Janvier 2014)
9. Dynamique quantique et spectroscopie : méthodologie et applications.
Lauvergnat, D.
Colloque en l’honneur du Professeur André NAUTS, admis à l’éméritat, Louvain-la-Neuve (29 janvier 2014)
10. Introduction à l'évaluation des incertitudes par propagation des distributions.
Pernot, P.
Action Nationale de Formation CNRS, Orsay, France (20-23 mai 2014)
11. Electronic Population Analysis in deMon2k.
de la Lande, Aurélien
Workshop des développeurs de deMon2k. , Toulouse (Juin 2013)
12. Investigation of the molecular mechanisms of electronic decoherence within biological systems.
de la Lande, Aurélien
Séminaire du groupe theorie de l'Université Libre de Berlin, berlin, Allemagne (mai 2013)
13. Modelling the multiscale aspects of biological electron transfers: short-range vs. long range processes.
de la Lande, Aurélien; Gillet, Natacha; Lévy, Bernard; Demachy, Isabelle
Séminaire du groupe theorie de l'ENS Ulm, Paris (Avril 2013)
14. Investigation of the molecular mechanisms of electronic decoherence within biological systems.
de la Lande, Aurélien; Rezac, Jan; Salahub, Dennis; Lévy, Bernard; Gillet, Natacha; Narth, Christophe; Demachy, ISabelle
Congreso Internacional de Químicos Teóricos de Expresión Latina, Granada, Espagne (Juillet 2013)
15. Introduction à l'évaluation des incertitudes par propagation des distributions.
Pernot, P.
Action Nationale de Formation CNRS, Orsay, France (27-30 mai 2013)
16. Etude DFT semi-empirique de réactions d'association A+B → AB en phase condensée.
Archirel, Pierre
Journées de Modélisation, Paris, Paris (14-15 juin 2012)
17. Introduction à l'évaluation des incertitudes par propagation des distributions.
Pernot, P.
Action Nationale de Formation CNRS - 1 journée, Meudon, France (7 juin 2012)
18. Analyse Bayésienne des Données - Applications au FLIM.
Pernot, P.
Groupe de Travail FLIM du Réseau "Microscopie Photonique de Fluorescence Multidimensionnelle", Paris, France (14 mai 2012)
19. Gestion des incertitudes: application aux complexes.
Pernot, P.
2ème Réunion du Groupe de Travail sur les Incertitudes du GDR "Ondes", ONERA, Palaiseau (9 fév. 2012)
20. Incorporating quantum nuclear effects into molecular dynamics simulations.
Van-Oanh, Nguyen-Thi
Institut of Physics, Vietnam Academy of Science and Technology, Hanoi, Vietnam (4 septembre 2012)
21. Introduction à l'évaluation des incertitudes par propagation des distributions.
Pernot, P.
Action Nationale de Formation CNRS - 1 journée, Meudon, France (18 mai 2011)
22. Gas mixtures solubility in polyethylene below its melting temperature.
Rousseau, Bernard
Université Pau et Pays Adour, France, Laboratoire des Fluides Complexes et de leurs Réservoirs (18 mars 2011)
23. Transport Properties of Realistic Systems by Molecular Dynamics.
Rousseau, Bernard
4th DCMIX Project - Europeen Space Agency, Université Bayreuth, Allemagne (14-15 décembre 2011)
24. Implementing quantum algorithms in hyperfine levels of ultracold polar molecules.
Vranckx, Stéphane ; Pellegrini, Philippe ; Desouter-Lecomte, Michèle ; Vaeck, Nathalie
Réunion du groupe de contact FNRS Atomes, molécules et radiation, Université de Liège (21 novembre 2011)
25. Dynamique du chromophore à l'état excité dans les protéines fluorescentes.
Demachy, Isabelle
Institut de biologie structurale, Institut de Biologie Structurale, Grenoble (mai 2010)
26. Kinetic Energy Operator in curvilinear coordinates : numerical approaches.
Lauvergnat, David
Institut für Theoretische Chemie, Universitaet Ulm, Ulm, Allemagne (11 juin 2010)
27. Quantum dynamics of floppy molecular systems with ElVibRot and Tnum.
Lauvergnat, David
Departament de Quimica i Institut de Qui­mica Computacional, Universitat de Girona, Girone, Espagne (27 avril 2010 2010)
28. Introduction à l'évaluation des incertitudes par propagation des distributions.
Pernot, P.
Action Nationale de Formation CNRS - 1 journée, Gif-Sur-Yvette (2 juin 2010)
29. Propriétés de transport par dynamique particulaire : des fluides organiques simples aux matériaux polymères.
Rousseau, Bernard
Laboratoire Modélisation et Simulation Multi-échelle, Université Paris-Est (1 octobre 2010)
30. Propriétés physico-chimiques des liquides ioniques.
Van-Oanh, Nguyen-Thi
Departement de Chimie, Université Laval, Quebec, Canada (8, mars 2010)
31. Étude dynamique de la photodissociation et de la stabilisation radiative de l’état b ³Σ+ du cation hydrohélium.
Vranckx, Stéphane; Vaeck, Nathalie
Journée Scientifique Annuelle de la Société Royale de Chimie belge, Gembloux Agro-Bio Tech (14 octobre 2010)
32. Modélisation DFT de complexes de platine carbonylés en solution.
Archirel, Pierre
Journées de Modélisation, Paris, ENSCP (15-16 juin 2009)
33. Relation entre structure et dynamiques dans les protéines fluorescentes : les approts de la modélisation.
Demachy, Isabelle
Laboratoire de Chimie, groupe chimie théorique, Université Joseph Fourrier, Grenoble (février 2009)
34. Calcul des sections efficaces d’échange de charge .
Desouter-Lecomte, M
séminaire Laboratoire SF Paris VI, Paris (Décembre 2009 2009)
35. New concepts in chemical bonding. Charge-shift bonding and its manifestations in chemistry.
Hiberty, Philippe C.
University of Madison, Madison, Wisconsin, USA (21 septembre 2009)
36. New concepts in chemical bonding. Charge-shift bonding and its manifestations in chemistry.
Hiberty, Philippe C.
University of Ithaca, Ithaca, NY, USA (18 septembre 2009)
37. New concepts in chemical bonding. Charge-shift bonding and its manifestations in chemistry.
Hiberty, Philippe C.
University of Rochester, Rochester, NY, USA (16 septembre 2009)
38. New concepts in chemical bonding. Charge-shift bonding and its manifestations in chemistry.
Hiberty, Philippe C.
University of Athens, Athens, Georgia, USA (14 septembre 2009)
39. New concepts in chemical bonding. Charge-shift bonding and its manifestations in chemistry.
Hiberty, Philippe C.
, Toulouse (5 mars 2009)
40. Spectroscopie et dynamique vibrationnelle de molécules déformables : Apport des méthodes ab initio.
Lauvergnat, David
Laboratoire de PhotoPhysique Moléculaire, Orsay, France (6 février 2009)
41. Construction de portes logiques complexes : quantum bits vibrationnels et contrôle optimal.
Lauvergnat, David
Equipe, CTMM, Institut Charles Gerhardt, Montpellier, France (19 janvier 2009)
42. Low-temperature chemistry : modeling with very large uncertainties.
Pernot, Pascal
Laboratoire des Collisions Atomiques et Moléculaires, Orsay, France (02 Déc. 2009)
43. Comparison of 1D photochemical model of Titan’s atmosphere.
Pernot, Pascal
ISSI International Team « Intercomparison of 1D photochemical models of Titan atmosphere », 1rst meeting, Berne, Suisse (Mars 2009)
44. Cours Dynamique Dissipative.
Rousseau, Bernard
Atelier GdR Agrégats, Paris (5-6 novembre 2009)
45. Affinité électronique de particules de platine carbonylées.
Archirel, Pierre
GDR DFT ++, réunion thématique nano, Toulouse (16-18 décembre 2008)
46. Autoassemblage de nanoparticules de platine dans l'eau.
Archirel, Pierre
Journée LCP-ICMMO, Orsay (25 janvier 2008)
47. Opérations logiques sur des qubits vibrationnels.
Desouter-Lecomte, M
Demi-journée "calcul pour la chimie", Orsay (février 2008 2008)
48. Théorie de la liaison de valence.
Hiberty, Philippe C.
2ème Ecole de Chimie Quantique et de Modélisation des Biomolécules, Fès, Maroc (21-25 avril 2008)
49. Solvolyse des dérivés du silicium: L'ion silicenium ne choisit pas la liberté.
Hiberty, Philippe C.
Journées Scientifiques du LCP, Orsay (1er février 2008)
50. Les Diagrammes de Corrélation Valence Bond.
Hiberty, Philippe C.
2ème Ecole de Chimie Quantique et de Modélisation des Biomolécules, Fès, Maroc (21-25 avril 2008)
51. Quantum dynamics of floppy molecular systems: reduce dimensionality approaches.
Lauvergnat, David
Theoretische Chemie Physikalisch-Chemisches Institut Universitaet Heidelberg, Heidelberg, Allemagne (16 juin 2008)
52. Extension of XSAMS for needs of chemical databases.
Pernot, P.
First French National Meeting of F-VAMDC (Virtual Atomic and Molecular Data Centre), Meudon, France (Déc. 2008)
53. Uncertainty representation for electron dissociative recombination and branching ratios.
Pernot, P.
ISSI International Team « A new generation of databases for interstellar chemical modeling », 2nd meeting, Berne, Suisse (Déc. 2008)
54. Uncertainty representation and propagation in chemical networks.
Pernot, P.
ISSI International Team « A new generation of databases for interstellar chemical modeling », 1rst meeting, Berne, Suisse (Jan. 2008)
55. Refining Science Case for Titan Ionospheric Chemistry.
Pernot, P.; Carrasco, N.; Dutuit, O.
EuroPlaNet N2-N7 Joint Workshop, Aberyswyth, Grande-Bretagne (Juin 2008)
56. Mixed Quantum Classical Molecular Dynamics: from isolated molecules to the liquid state.
Van-Oanh, Nguyen-Thi
Institute of physics, Vietnam Academy of Science and Technology, Hanoi, Vietnam (26, fevrier 2008)
57. Entre les champs de force classiques et l'ab initio: l'alternative semi-empirique.
Archirel P.
Réunion des simulateurs d'Ile de France, Evry (14-16 mai 2007)
58. Contrôle quantique et machines logiques moléculaires.
Desouter-Lecomte M.
séminaire invité, Département de Physique, Université de Louvain-la-Neuve. ( 2007)
59. Calcul numérique exact d'un opérateur énergie cinétique en coordonnées curvilignes : Utilisations et applications.
Lauvergnat D.
, Laboratoire de Chimie Théorique, Université de Marne la Vallée (23 avril 2007)
60. Nanoconfinement : from the synthesis of nanoporous materials to the thermodynamics of the confine system on the nanoscale.
Brodie-Linder N.
1st Symposium on Nanoscience and Nanotechnology between Sanken and CNRS. Towards creating new industries based on inter-nanoscience, Université Paris-Sud, Orsay (Feb. 12-13 2006)
61. Liaisons par transfert de charge : une caractéristique inattendue de certaines liaisons sigma.
Hiberty P. C.
, Laboratoire de Chimie Théorique, Ivry (27 février 2006 2006)
62. Liaisons par transfert de charge : une caractéristique inattendue de certaines liaisons sigma.
Hiberty P. C.
Journées Scientifiques du LCP, Orsay (23 février 2006 2006)
63. Théorie Valence Bond : Le retour.
Hiberty P.C.
Journées de l'Ecole Doctorale de Chimie, Orsay (19 septembre 2006 2006)
64. Théorie Valence Bond : Le retour.
Hiberty P.C.
, Laboratoire de Synthèse en Chimie Organique, Jussieu, Paris (3 juillet 2006 2006)
65. Spectroscopie de molécules déformables :Apport des méthodes "ab-initio".
Lauvergnat D.
, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, Evry (26 janvier 2006)
66. LaCoPhoDyn : Laser Control of Photoinduced Dynamics.
Lauvergnat D. & Desouter-Lecomte M.
, Dijon (27-28 juin 2006)
67. Expression en développement de Taylor de l'opérateur évolution pour un Hamiltonien dépendant du temps. Application : interaction d'une impulsion laser avec le fluoroproprène.
Lauvergnat D. & Nauts A.
, Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides, Montpellier. (6 Juillet 2006)
68. LaCoPhoDyn : Laser Control of Photoinduced Dynamics.
Lauvergnat, David
, Dijon, France (27-28 juin 2006)
69. Bayesian data analysis for spectrokinetic modelling.
Pernot P.
1st Symposium on Nanoscience and Nanotechnology between Sanken and CNRS. Towards creating new industries based on inter-nanoscience, Université Paris-Sud, Orsay (Feb. 12-13 2006)
70. Analyse Bayésienne des Données. Application à la spectroscopie résolue en temps.
Pernot P.
, LASIR, Lille (26 janvier 2006)
71. Photo-physico-chemistry of excited states of DNA bases.
Desouter-Lecomte M.
Colloque FNRS (Fonds National de la Recherche Scientique) "Approches théorique et expérimentale de la réactivité chimique, Louvain-la-Neuve, Belgique (Juin 2005)
72. Photo-physico-chemistry of excited states of DNA bases.
Desouter-Lecomte M.
Approches théorique et expérimentale de la réactivité chimique, Louvain-la-Neuve, Belgique (Juin 2005)
73. Organisateurs du Workshop " Contrôle et dynamique sous rayonnement".
Desouter-Lecomte M. & Lauvergnat D.
, Orsay, France (Juin 2005)
74. Organisateurs du Workshop EuroPlaNet " Physical-Chemistry in Titan Atmosphere".
Dutuit O., Alcaraz C., Pernot P., Carrasco N. & Thissen R.
, Orsay (3 octobre 2005)
75. Fonctions de larges déviations.
Farago J.
, Paris, ENS (LPS) (Juillet 2005)
76. Etats stationnaires dissipatifs. Fluctuations de grandeurs globales.
Farago J.
, Orsay, LPT/LPTMS (juillet 2005)
77. Etats stationnaires dissipatifs. Fluctuations de grandeurs globales.
Farago J.
, LVCN, Montpellier (juillet 2005)
78. Spectroscopie de molécules déformables. Apport des méthodes "ab-initio".
Lauvergnat D.
, Laboratoire de dynamique, interactions et réactivité, Paris ( 2005)
79. Kinetic Energy Operator in curvilinear coordinates:numerical approaches.
Lauvergnat D. & Nauts A
COPROMAPH4 (International Workshop on Contemporary Problems in Mathematical Physics, Cotonou, Bénin (5-11 novembre 2005)
80. Sensitivity and uncertainty analysis for ionospheric chemistry.
Pernot P.
Workshop on Physical-Chemistry in Titan Atmosphere, Orsay ( 2005)
81. Dynamique moleculaire mixte classique/quantique de l'électron hydraté en présence de cations en solution.
Boutin A., Nicolas C., Spezia R. & Vuillemier R.
GDR 1017 "Pico- et femto-chimie en phase liquide", Paris (9-11 février 2004)
82. Mixed quantum-classical simulations od electron-metal cation syatems in water.
Coudert F.X., Nicolas C., Spezia R., Archirel P., Boutin A. & Levy B.
Simu Conference, Genes, Italie (29-31 août 2004)
83. Large deviation functions in stochastic dissipative systems.
Farago J.
CECAM Workshop "Taming Stochasticity", (31 mars - 2 avril 2004)
84. Reduction of dimensionality.
Lauvergnat D.
COST P4 WG4, (theory), Bruxelles, Belgique (30 octobre 2004)
85. Reduction of dimensionality.
Lauvergnat, David
COST P4 WG4, Bruxelles, Belgique (30 octobre 2004)
86. Quantum dynamics in reduced dimensionality.
Lasorne B.
Séminaire invité dans le groupe de Bernd Hartke, Institut für Physikalische Chemie, Kiel, Allemagne (9 juillet 2003)
87. Mutual Diffusion coefficient of liquid alkane mixtures calculated by non-equilibrium molecular dynamics. A new approach.
Simon J.-M. & Rousseau B.
International conference on the occasion of Lars Onsager's 100th birthday : "Transport, dissipation, and turbulence", Trondheim, Norway (June 1-5 2003)
88. Thermodynamic properties for systems containing H2S, CO2, water and CH4 by Monte Carlo simulation.
Ungerer P.
Thermodynamics 2003, Cambridge, UK ( 2003)
89. Thermodynamic properties for systems containing H2S , CO2, water and CH4 by Monte Carlo simulation.
Ungerer P., Wender A., Demoulin G. & Bourasseau E.
FOMMS 2003, Keystone, USA ( 2003)
90. Low frequency dynamics of polymer glasses and melts under pressure.
Frick B., Alba-Simionesco C., Dosseh G. & Chauty A.
QENS, Berlin , Allemagne (septembre 2002)
91. Ligands diphosphines pontants ou chélatants dans les complexes bimétalliques Mo2Cl4(R2P-CH2-CH2-PR2)2 : une étude DFT des structures et des mécanismes d'échange des phosphines.
Demachy I.
Laboratoire des Hétéroéléments et Coordination de l'Ecole Polytechnique, Palaiseau (20 décembre 2002)
92. Calcul des constantes de vitesse par paquets d'ondes.
Desouter-Lecomte M.
, Laboratoire des Collisions atomiques et moléculaires, Orsay (mars 2002)
93. Propriétés de fluides moléculaires confinés dans des mésopores : expériences et simulation moléculaire.
Dumont E., Morineau D., Xia Y. & Alba-Simionesco C.
Journées de la Simulation Numérique, Paris (mai 2002)
94. Adsorption of water and aromatics in faujasite zeolites.
Fuchs A., Beauvais C. & Boutin A.
American Institute of Chemical Engineering Annual Meeting, Indianapolis (novembre 2002)
95. Predicting extraframework cation distributions in zeolites using parallel tempering simulations.
Fuchs A., Beauvais C., Guerrault X. & Boutin A.
American Institute of Chemical Engineering Annual Meeting, Indianapolis (novembre 2002)
96. Development of an optimized potential for phase equilibria for aldhehyde and ketones.
Fuchs A., Kranias S. & Levy B.
American Institute of Chemical Engineering Annual Meeting, Indianapolis (novembre 2002)
97. Fluids confined by nanopatterned substrates of low symmetry.
Fuchs A., Sacquin S. & Schoen M.
American Institute of Chemical Engineering Annual Meeting, Indianapolis (Novembre 2002)
98. Application de la simulation moléculaire dans l'ensemble de Gibbs pour la prédiction de l'équilibre liquide-vapeur de l'acétonitrile dans le but de déterminer des paramètres énergétiques génériques pour le groupement nitrile au sein du modèle AUA.
Hadjkali M., Joulia V., Gerbaud V., Boutin A., Ungerer Ph, Mijoules C. & Roques J.
SIMMO 2002, Toulouse, France (24-25 octobre 2002)
99. Spectrocopie "ab initio" et réduction et dimensionnalité.
Nauts A. & Lauvergnat D.
8ème Rencontre des Chimistes Théoriciens Francophones, Strasbourg, France (16-20 septembre 2002)
100. Thermodiffusion dans les mélanges binaires. Que peut-on apprendre par simulation moléculaire ?.
Rousseau B.
, Laboratoire de Physique de la Matière Condensée, Université Nice Sophia Antipolis (2002 2002)
101. Etude par simulation moléculaire de la diffusion d'alcanes dans la silicalite.
Rousseau B.
Laboratoire de Recherche sur la réactivité des solides, Université de Bourgogne (13 mars 2002)
102. Propriétés structurales et dynamiques de fondus de polymères ; approches micro- et mésoscopiques.
Rousseau B.
Journée Modélisation des Polymères, ENSI Lyon (19 février 2002)
103. Quelles méthodes pour la modélisation de propriétés dynamiques de fondus de polymères ?.
Rousseau B.
Journées Dynamiques des Polymères-Picasso, Orsay (22-23 janvier 2002)
104. Present status of Anisotropic United Atoms potentials.
Ungerer P.
6th Liblice Conference on the statistical mechanics of liquids, Spinlerup Mlyn, République tchèque (Juin 2002)
105. Theoretical study of an intramolecular hydrogen bond in malonaldehyde.
Blasco S. & Lauvergnat D.
Seventeenth colloqium on high resolution molecular spectroscopy, Papendal, Hollande (1-9 septembre 2001)
106. Etude d'une liaison H intramoléculaire : le malonaldéhyde.
Blasco S. & Lauvergnat D.
3éme Réunion des Physico-Chimistes Théoriciens Rhône-Alpes, Lyon, France (20 mars 2001)
107. Influence of pressure, temperature and molecular weight onto the Boson peak and the fast relaxation in polybutadiene and polyisobutylene.
Frick B., Alba-Simionesco C., Sokolov A. & Dosseh G.
4th International Discussion Meeting on Relaxations in Complex Systems, Heraklion, Crète (17-24 Juin 2001)
108. Exact numerical computation of kinetic energy operator in curvilinear coordinates.
Lauvergnat D. & Nauts A.
Seventeenth colloqium on high resolution molecular spectroscopy, Papendal, Hollande (1-9 septembre 2001)
109. Dynamique moléculaire mixte classique-quantique d'un électron excédentaire en solution.
Nicolas C., Boutin A., Borgis D. & Fuchs A.H.
Réunion du GDR 1017 Pico- et femtochimie en phase liquide, Pont-à-Mousson, France (3-5 décembre 2001)
110. Dynamique moléculaire mixte classique-quantique d'un électron excédentaire en solution.
Nicolas C., Boutin A., Borgis D. & Fuchs A.H.
Réunion du Groupe Français des zéolithes, Domaine de Massandre, Belgique (14-16 mars 2001)
111. 2nd workshop on thermical thermodynamic and transport properties of halogenated hydrocarbons and mixtures.
Boutin A.
Workshop IUPAC, Ecole de Mines de Paris, France (9-11 avril 2001)
112. Ruptures et pseudo-ruptures de symétrie dans le cas des liaisons à trois électrons.
Braida B.
, Laboratoire de chimie théorique, Université Pierre et Marie Curie, Paris (juillet 2001)
113. The breathing orbital Valence Bond Method.
Hiberty P.
, Université de Xiamen, Chine (novembre 2001)
114. Etude de la structure des complexes bimétalliques du type Mo2Cl4(P-P)2 et des mécanismes d'échange de ligands entre les centres métalliques.
Jean Y.
, Université de Strasbourg I, Institut Le Bel (novembre 2001)
115. Structure and thermodynamics of glassforming molecular liquids confined in MCM-41.
Alba-Simionesco C., Morineau D. & Dosseh G.
International Discussion Meeting : Physical Chemistry in Confining Geometries : From Single Molecules to Mesoscopic Systems, Berlin, Allemagne (20-22 septembre 2000)
116. Theoretical study of the coordination modes of Cp2Fe2S4 bimetallic complexes.
Blasco S., Jean Y., Demachy I. & Lledos A.
à l'invitation du CESCA, Université Autonome de Barcelone (juillet 2000)
117. Dynamics of molecular liquids confined in mesoporous materials : a NMR study.
Dosseh G., Morineau D. & Alba-Simionesco C.
International Workshop on Dynamics in Confinement, Grenoble (26-29 janvier 2000)
118. Simulation Monte-Carlo de la solvatation de l'ion Ag+.
Dubois V., Archirel P. & Boutin A.
7ème Rencontre des Chimistes Théoriciens Francophones, Gruissan (9-13 octobre 2000)
119. Complexes tétracoordinés des métaux de transition : préférence géométrique en fonction du décompte électronique.
Fleurat-Lessard P. & Volatron F.
7ème Réunion des Chimistes Théoriciens Français, Gruissan (octobre 2000)
120. Complexes tétracoordinés des métaux de transition : préférence géométrique en fonction du décompte électronique.
Fleurat-Lessard P. & Volatron F.
Journées Francophones des Jeunes Physico-chimistes, Paris (mai 2000)
121. Tetracoordinated transition metal complexes : geometrical dependance upon electron counting.
Fleurat-Lessard P. & Volatron F.
Xth International Congress of Quantum Chemistry, Menton (juin 2000)
122. Xenon pentafluoride anion XeF5- electronic structure and pseudorotation mechanism in AX5E2 species.
Fleurat-Lessard P., Volatron F. & Durupthy O.
Xth International Congress of Quantum Chemistry, Menton (juin 2000)
123. Structure électronique du pentafluorure du Xénon. Pseudorotation de l'atome central dans les composés AX5E2.
Fleurat-Lessard P., Volatron F. & Durupthy O.
Journées Francophones des Jeunes Physico-chimistes, Paris (mai 2000)
124. Transition de Spin dans des complexes ferriques de Thiosemicarbazones : Caractérisation d'une large hysteresis thermique centrée à 310K et de l'effet d'une irradiation lumineuse sur un dérivé photo-sensible.
Floquet S., Boillot M.-L., Gasnier M. & Morineau D.
GECOM CONCOORD 2000, Beaune (14-19 mai 2000)
125. Thermal spin crossover in two thiosemicarbazon ferric complexes : Characterization of a large thermal hysteresis around room temperature and effect of light irradiation on a photosensitive styril derivative.
Floquet S., Boillot M.-L., Riviere E., Sour A. & Morineau D.
TOSS 2000, Leiden, Pays-Bas (5-7 mai 2000)
126. Structure et réactivité des complexes bimétalliques Mo2Cl4(H2P(CH2)nPH2).
Jean Y.
, Ecole Polytechnique (mai 2000)
127. Infrared investigation of water encapsulated in non-ionic reverse micelles.
Mermet A.
Workshop on Dynamics in Confinement, Institut Paul Langevin, Grenoble (janvier 2000)
128. Structural properties of confined glass-forming liquids in mesoporous MCM-41.
Morineau D., Casas F., Alba-Simionesco C. & Bellissent-Funel M.-C.
International Workshop on Dynamics in Confinement, Grenoble, France (26-29 Janvier 2000)
129. Thermaldiffusion in pentane-decane mixtures. A comparison between MD simulations and TDFRS experiments.
Rousseau B., Perronace A., Leroy F. & Wiegand S.
International Meeting on Thermaldiffusion 4, Bayreuth (11-15 septembre 2000)
130. Neutron Scattering Studies of the Glass Transition in Toluene and m-Toluidine.
Tolle A., Alba-Simionesco C., Morineau D., Coddens G. & Farago J.
QENS 2000, Edimbourg, U.K. (Août 2000)
131. Unified prediction of the equilibrium properties of normal and branched alkanes by molecular simulation.
Ungerer P.
14th International congress of chemical and process engineering, Prague, République Tchèque (27-31 Août 2000)
132. Bubble point calculation of alkane mixtures by Monte Carlo simulation.
Ungerer P.
14th International congress of chemical and process engineering, Prague, République Tchèque (27-31 août 2000)
133. La préoptimisation des orbitales, une méthode de modélisation des interactions ion-neutre. Application à N4+, Ar3+ et Cu+H2O (conférence invitée dans un laboratoire).
Archirel P.
, Laboratoire de Chimie Théorique, Université Paris VI (15 février 1999)
134. Simulation de phénomène de marche dans l'isotherme d'adsorption du méthane dans l'AlPO4-5, et simulation numérique de l'adsorption d'hydrocarbures chlorés dans les zéolithes, et simulation de l'adsorption et de la co-adsorption des isomères méta et para du xylène dans les faujasites.
Boutin A.
Réunion du groupe français des zéolithes, Carry-le-Rouet (22-24 mars 1999)
135. Water structure in fluorocarbon reverse micelles by synchrotron FIR spectroscopy.
Brubach J.B., Colavita P., Filabozzi A., Roy P., Mermet A., Gerschel A., Sadtler V. & Krafft M.P.
4th Liquid Matter Conference, University of Granada, Espagne (juillet 1999)
136. Phases hexagonales du fullerène C60.
Ceolin R., Tamarit J. Ll., Lopez D.O., Barrio M., Allouchi H., Agafonov V., Alcobe X. & Szwarc H.
XXVèmes Journées d'Étude des Équilibres entre Phases, Annecy (mars 1999)
137. Synthesis and individual properties of pressure-polymerized C60 compounds".
Davydov V. A., Agafonov V., Allouchi H., Ceolin R. & Szwarc H.
94th Meeting of the American Electrochemical Society, Symposium of the Fullerene Group, Seattle, USA ( 1999)
138. Kinetic study of pressure-induced dimerization of fullerene C60.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Senyavin V.M., Allouchi H., Agafonov V., Ceolin R. & Szwarc H.
International Workshop on Fullerenes and Atomic Clusters, IWFAC'99, Saint-Pétersbourg, Russie ( 1999)
139. Molecular dynamics study of C60.2S8 by 13C NMR.
Grell A.S., Ceolin R., Gardette M.-F., Szwarc H. & Masin F.
International Workshop on Fullerenes and Atomic Clusters, IWFAC'99, Saint-Pétersbourg, Russie (4-8 octobre 1999)
140. C60.2S8 : 13C spin-lattice relaxation time and 13C NMR line shape studies in function of the temperature.
Grell A.S., Messari I., Ceolin R., Gardette M.F., Szwarc H. & Masin F.
Société Belge de Physique, Bruxelles, Belgique (mai 1999)
141. NMR study of C60.C7H8 by cross polarization and polarization inversion of rare-spin magnetization.
Grell A.S., Messari I., Pirotte P., Tekely P., Ceolin R., Szwarc H. & Masin F.
XIIIth International Winterschool on Electronic Properties of Novel Materials, Kirchberg, Autriche (février-mars 1999)
142. Mode-coupling schematic approach to experimental data.
Krakoviack V. & Alba-Simionesco C.
CNRS Summer School "Physic of glasses", Cargèse (mai 1999)
143. Caracterización cristalográfica de las fases hexagonales de C60.
Lopez D.O., Tamarit J. L., Ceolin R., Allouchi H., Agafonov V. & Szwarc H.
VI Reunion Nacional de Materiales, San Sebastian (22-24 juin 1999)
144. Glass-forming liquids confined in mesoporous MCM-41.
Morineau D.
Groupe de Physique, Prof. Fujara,, Université de Dortmund, Allemagne (13-15 décembre 1999)
145. Structural properties of confined glass-forming liquids in mesoporous MCM-41.
Morineau D.
Journées du GDR : Cristaux liquides en géométrie confinée, Garchy (2-5 novembre 1999)
146. Thermodynamics of liquids confined in MCM-41.
Morineau D.
30èmes journées de Calorimétrie et d'Analyse Thermique, Toulouse (mai 1999)
147. Thermal diffusion in pentane-decane mixtures. A comparison between experimental and molecular simulation.
Rousseau B.
, American Institute of Chemical Engineers, Dallas, USA (novembre 1999)
148. Molecular simulation of p-xylene and m-xylene adsorption in Y zeolites. Single components and binary mixtures study.
Rousseau B.
, American Institute of Chemical Engineers, Dallas, USA (novembre 1999)
149. Coefficients de transport et dynamique moléculaire.
Rousseau B.
, Laboratoire de Chimie Physique, Bordeaux (11 février 1999)
150. Algorithmes et simulation numérique de la dynamique moléculaire.
Rousseau B.
, Institut Français du Pétrole, Rueil (12 décembre 1999)
151. Prédiction des propriétés d'équilibre et de transport des fluides par simulation moléculaire.
Ungerer P.
6èmes journées européennes de thermodynamique contemporaine (JETC6), Carry le Rouet (13-15 septembre 1999)
152. Derivation of force fields for the molecular simulation of liquid-vapor equilibria of alkanes and multipolar fluids.
Ungerer P.
AICHE Meeting, Dallas, USA (31 octobre - 5 novembre 1999)
153. Direct calculation of Bubble points by Monte Carlo Simulation.
Ungerer P.
Thermodynamics 1999, Imperial College, Londres (14-16 avril 1999)
154. Etude des empilements des phases polymères de C60.
Agafonov V., Dzyabchenko A.V., Davydov V., Allouchi H., Ceolin R. & Szwarc H.
Colloque de l'Association Française de Cristallographie (AFC98), Orléans (février 1998)
155. La préoptimisation des orbitales, une méthode de modélisation des interactions ion-neutre. Application à N4+, Ar3+ et Cu+H2O (conférence invitée dans un laboratoire).
Archirel P.
, Laboratoire des Collisions Atomiques et Moléculaire, Université d'Orsay (16 septembre 1998)
156. La préoptimisation des orbitales, une méthode de modélisation des interactions ion-neutre. Application à N4+, Ar3+ et Cu+H2O (conférence invitée dans un laboratoire).
Archirel P.
, Laboratoire de Chimie Théorique, Université d'Orsay (20 mai 1998)
157. Études cristallographiques des solvates C60, 2 CCl4 et C60, 2 HCCl3 en fonction de la température.
Barrio M., Michaud F., Lopez D.O., Alcobe X., Tamarit J.-L., Szwarc H. & Ceolin R.
XXIVèmes Journées d'Étude des Équilibres entre Phases, Nancy (avril 1998)
158. Solvation and decagonal twinning of C60 crystals: structural and thermodynamic features.
Ceolin R., Michaud F., Toscani S., Agafonov V., Tamarit J.-L, Dworkin A. & Szwarc H.
XXIVèmes Journées d'Étude des Équilibres entre Phases, Nancy (avril 1998)
159. Particularities of C60 transformations at 1.5 GPa.
Davydov V. A., Agafonov V., Dzyabchenko A.V., Ceolin R. & Szwarc H.
93rd Meeting of the American Electrochemical Society, Symposium of the Fullerene Group, San Diego, USA ( 1998)
160. Tetragonal polymerized phase of C60.
Davydov V.A., Agafonov V.N., Allouchi H., Ceolin R. & Szwarc H.
17th General Conference of the Condensed State Division, Montpellier (août 1998)
161. Quelques applications des méthodes couramment utilisées en chimie théorique.
Demachy I.
, Laboratoire de Chimie Physique des Matériaux Amorphes, Orsay ( 1998)
162. Étude thermodynamique et structurale du système C60-soufre.
Gardette M.F., Chilouet A., Toscani S., Rouland J.-C., Allouchi H., Agafonov V., Szwarc H. & Ceolin R.
XXIVèmes Journées d'Étude des Équilibres entre Phases, Nancy (avril 1998)
163. NMR studies of different solvated C60 crystals : C60.4C6H6, C602S8, C60.2CCl4.
Grell A.-S., Masin F., Messari I., Gusman G., Ceolin R. & Szwarc H.
Société Belge de Physique, Bruxelles (mai 1998)
164. NMR spin-lattice relaxation of 13C in C60.2S8.
Masin F., Grell A.-S., Gusman G., Ceolin R. & Szwarc H.
17th General Conference of the Condensed State Division, Montpellier (août 1998)
165. Alternative à une structure sous forme de réseau de liaisons hydrogène dans des liquides associés.
Morineau D., Alba-Simionesco C. & Bellisent-Funel M.C.
7èmes Journées de la diffusion neutronique, Albé (13-15 mai 1998)
166. Thermal diffusion : a comparison between molecular dynamics simulations using a simple and a realistic model.
Rousseau B.
Third International Meeting on Thermal Diffusion, Mons (septembre 1998)
167. Prédiction quantitative des coefficients de transport par simulation numérique de la dynamique moléculaire.
Rousseau B.
, CERET (février 1998)
168. Ligne d'Infrarouge lointain au LURE, Sources et Applications.
Roy P.
, Institut des Matériaux de Nantes, Nantes (26 février 1998)
169. Ligne d'Infrarouge lointain au LURE, Sources et Applications.
Roy P.
Colloque du CERPIC (Centre de recherche sur les propriétés des Interfaces et la Catalyse), Québec, Canada (20 janvier 1998)
170. Dynamique des oxydes de Silicium.
Roy P.
Réunion du GDR : liaisons chimiques dans les solides, Paris (21 juillet 1998)
171. Emission by field discontinuity in synchrotron insertion devices.
Roy P.
, Univ. di Roma La Sapienza, Rome, Italie (28 octobre 1998)
172. Magnetic Field Discontinuity as a New Brighter Source of Infrared Synchrotron Radiation and use of IRSR for condensed matter studies.
Roy P. & Paolone A.
, Institut für Physik, Univ. Augsburg, Germany (février 1998)
173. A Valence-Bond analysis of the 1-2 hydrogen shift in HXY, where XY = CN, CP, SiN, SiP.
Simon A., Chapuisat X. & Maitre P.
Third European Workshop on Quantum Systems in Chemistry and Physics, Grenade, Espagne (mars 1998)
174. Analyse Valence-Bond du transfert d’hydrogène dans HCN et les molécules isoélectroniques.
Simon A., Chapuisat X., Lauvergnat D. & Maitre P.
Réunion des chimistes théoriciens français, Lille (septembre 1998)
175. Analyse Valence-Bond du transfert d’hydrogène 1-2 dans HXY.
Simon A., Chapuisat X., Lauvergnat D. & Maitre P.
3ème Colloque Journées de Spectroscopie Moléculaire, Reims (juillet 1998)
176. Solvatation du Magnésium neutre et cationique dans des agrégats de NH3 : expérience et théorie.
Soep B., Hanine M. El & Maitre P.
Réunion du GDR agrégat, Carry le Rouet (novembre 1998)
177. Effet de la pression et d’une force de cisaillement sur le fullerène C60.
Szwarc H.
Journée d’Etude, Réseau Haute Pression, Villetaneuse (janvier 1998)
178. New packing models of high-pressure polymerized phases of C60.
Agafonov V., Davydov V., Dzyabchenko A.V., Ceolin R. & Szwarc H.
Joint International Meeting - The 192nd Meeting of the Electrochemical Society, Inc and the 48thAnnual Meeting of the International Society of Electrochemistry, Paris, France (septembre 1997)
179. La préoptimisation des orbitales, une méthode de modélisation des interactions ion-neutre. Application à N4+, Ar3+ et Cu+H2O (conférence invitée dans un laboratoire).
Archirel P.
, Laboratoire de Physico Chimie Théorique, Université de Bordeaux (12 décembre 1997)
180. Simulation de l'adsorption et de la co-adsorption des isomères méta et para du xylène dans les faujasites.
Boutin A.
Réunion du groupe français des zéolithes, Bressilles, France (mars 1997)
181. Crystals of C60 solvates.
Ceolin R., Michaud F., Toscani S., Agafonov V., Tamarit J.-L., Dworkin A. & Szwarc H.
Joint International Meeting - The 192nd Meeting of the Electrochemical Society, Inc and the 48thAnnual Meeting of the International Society of Electrochemistry, Paris, France (septembre 1997)
182. Thermal study of C60 polymolecular high-pressure phases.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V.N., Ceolin R., Dworkin A. & Szwarc H.
191st Meeting of The Electrochemical Society, Montréal, Québec (4-9 mai 1997)
183. Diamond phases from pressure-temperature treated C60.
Davydov V.A., Kashevarova L.S., Rakhmanina A.V., Agafonov V.N., Michaud F., Ceolin R. & Szwarc H.
3rd International Workshop on Fullerenes and Atomic Clusters, IWFAC'97, Saint-Pétersbourg, Russie (juillet 1997)
184. Isomérisation HCN->CNH : analyse diabatique de la surface de potentiel fondamentale.
Maitre P.
Congrès de la Société Française de Chimie, Bordeaux (septembre 1997)
185. C60 fullerene toxicity : preliminary account of an in vivo study.
Moussa F., Pressac M., Chretien P., Arbeille B., Hadchouel M., Trivin F., Ceolin R. & Szwarc H.
Joint International Meeting - The 192nd Meeting of the Electrochemical Society, Inc and the 48th Annual Meeting of the International Society of Electrochemistry, Paris (septembre 1997)
186. Thermal diffusion in atomic and molecular fluids.
Rousseau B.
JETC 5, Toulouse (septembre 1997)
187. Coefficients de transport et dynamique moléculaire.
Rousseau B.
, Laboratoire de Chimie Théorique, Orsay, France (18 juin 1997)
188. Thermal diffusion in alkane binary mixtures : a molecular dynamics approach.
Rousseau B.
13th Symposium on Thermophysical Properties, Boulder, Colorado, USA (juin 1997)
189. Infrared Synchrotron radiation sources and applications.
Roy P.
Special Seminar : ALS, Berkeley, USA (31 juillet 1997)
190. Transitions de phase et synthèses chimiques par macrobillage : traitements d’oxydes en poudre.
Szwarc H., Gasgnier M. & Ronez A.
2ème Réunion du Réseau Français de Mécanosynthèse, Nancy (avril 1997)
191. X-ray characterization of the hexagonal polymorph of C60.
Tamarit J.-L., Barrio M., Lopez D., Michaud F., Ceolin R., Agafonov V. & Szwarc H.
XXIIIèmes Journées d'Étude des Équilibres entre Phases, Hammamet, Tunisie (avril 1997)
Conférence invitée dans congrès
1. Laser quantum control.
Desouter-Lecomte, M.
COMIQ3 (Cold Molecular Ions at the Quantom Limit, Paris (avril 2016)
2. Pleading for a Dual MO-VB Culture.
Hiberty, PC
First European Symposium on Chemical Bonding, Rouen, France (30 août - 2 septembre 2016)
3. Efficient implementation of a Smolyak sparse-grid scheme with non-nested grids.
Lauvergnat, David; Nauts, André
Exploiting New Advances in Mathematics to Improve Calculations in Quantum Molecular Dynamics, Banff, Canada (24-29 janvier 2016 2016)
4. V state of ethylene: from myriads of MO-CI configurations to just four valence bond structures .
Hiberty, Philippe C.
The Chemical Bonds at the 21st Century, Xiamen, Chine (14-18 juillet 2015)
5. Coordinates for quantum dynamics: applications to vibrational spectroscopy.
Lauvergnat, D.
Quantum dynamics in molecular systems: theory, modelling, simulation, Orsay, France (9-13 novembre 2015, Tutorial CECAM 2015)
6. Numerical and exact kinetic energy operators using Eckart axis conditions with one or several reference geometries: Application to the HONO molecule.
Lauvergnat, David; Luis, Josep Maria; Kirtman, Bernard; Reis, Heribert; Nauts, André
AMOC 2015, Anharmonicity in medium-sized molecules and clusters, Madrid, Espagne (26-30 avril 2015)
7. La Chimie Computationnelle: un instrument de Mesure Virtuel ?.
Pernot, P.
Réunion Plénière GDR EMIE, Biarritz, France (31 mai - 3 juin 2015)
8. Excited State Intramolecular Proton Transfer of 3-Hydroxychromone: non-adiabatic trapping.
Perveaux, Aurelie; Lasorne, Benjamin; Lauvergnat, David
1ère rencontre des utilisateurs d’ATTOLAB, CEA Saclay (19-20 novembre 2015)
9. Thermal diffusion in ternary Lennard-Jones mixtures.
Rousseau, Bernard
19th Symposium on Thermophysical Properties, Boulder, Colorado, USA (June 21-26 2015)
10. V state of ethylene: a challenging test case that becomes so easy with valence bond theory”.
Hiberty, PC
International Conference on Chemical Bonding, Kauai, Hawaii (24-28 juillet 2014)
11. Quantum dynamics with sparse grids: Application to floppy molecular systems.
Lauvergnat, David; Nauts, André
Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Telluride, USA (13-18 juillet 2014)
12. QUANTUM DYNAMICS OF FLOPPY MOLECULAR SYSTEMS.
Lauvergnat, David; Perveaux, Aurélie; Meyer, Hans-Dieter; Gatti, Fabien; Lasorne, Benjamin
High dimensional quantum dynamics 2014, Mittelwihr, France (2-6 septembre 2014)
13. Thermal diffusion in simple liquid mixtures : what have we learnt from molecular dynamics simulations?.
Rousseau, Bernard
CFCAM Workshop - Simulation of systems under thermodynamic gradients, UPMC, Paris, France (March 25-26 2014)
14. Conservative and dissipative force field for simulation of coarse-grained alkanes. A bottom-up approach.
Rousseau, Bernard
CECAM Workshop - Dissipative Particle Dynamics : Foundations to Applications, CECAM, Lausanne, Suisse (Mai 7-9 2014)
15. Cohérence dans les systèmes moléculaires complexes.
Desouter-Lecomte, M.
7 ème journee scientifique METAMORPHOSE, ULB, Bruxelles (26 avril 2013)
16. Quantum dynamics with sparse grid: a combination of Smolyak scheme and cubature.
Lauvergnat, David; Nauts, André
Workshop on Mathematical Methods in Quantum Molecular Dynamics, Banff, Canada (28 avril - 3 mai 2013)
17. QUANTUM DYNAMICS OF FLOPPY MOLECULAR SYSTEMS.
Lauvergnat, David; Nauts, André
4eme CFWTC (Chinese French Workshop in Theoretical Chemitry, Nanjing, Chine (2-8 juin 2013)
18. Dissociative Recombination in N2/CH4 plasmas: impact on molecular growth .
Pernot, P.; Peng, Z.; Plessis, S.; Carrasco, N.
DR2013, Paris (7-12 juillet 2013)
 
19. Incertitudes paramétriques dans les simulations moléculaires.
Cailliez, F. ; Pernot, P.
10e Journées de Chimie Théorique et Computationnelle - JCTC10, Oran, Algérie (18-20 Novembre 2012 2012)
20. The constrained DFT approach: a versatile tool for the modeling of biochemical processes.
de la Lande, Aurélien
Xth Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems , Girone, Espagne (juillet 2012)
21. investigating the multi-scale nature of electron transfers within flavohemoglobins.
de la Lande, Aurélien; Rezac, J; Lévy, Bernard; Demachy, Isabelle
CECAM workshop: Functional Dynamics of Biomolecules - computational and experimental approaches, Lugano, Suisse (28-30 novembre 2012)
22. 5- Multiscale modelling of physicochemical processes in proteins.
Demachy, Isabelle; Jonasson, Gabriella; Ridard, Jacqueline; Lévy, Bernard
Workshop between Fudan and Paris-Sud Universities, Orsay, France (13 janvier 2012 2012)
23. Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene.
Hiberty PC
Workshop on Theoretical Chemistry, Kathmandu, Népal (30 avril - 4 mai 2012)
24. Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene.
Hiberty, Philippe C.
Workshop on Theoretical Chemistry, Katmandou, Népal (30 avril-4 mai 2012)
25. Expanding size limitations of valence bond methods. A joined Quantum Monte Carlo - valence bond study of « pancake » bonding.
Hiberty, Philippe C.
Séminaire Franco-Israélien , Jérusalem, Israël (14-15 mai 2012)
26. Qualitative Valence Bond Theory.
Hiberty, Philippe C.
Workshop on ab initio valence bond theory, Paris (16-20 juillet 2012)
27. Overview of Ab Initio Valence Bond Methods.
Hiberty, Philippe C.
Workshop on ab initio valence bond theory, Paris (16-20 juillet 2012)
28. Interplay between the chromophore and the protein dynamics in fluorescent proteins.
Lévy, Bernard; Jonasson, Gabriella; Ridard, Jacqueline; Demachy, Isabelle
New QM/MM opportunities for in silico macromolecular photochemistry, Lyon (28 février - 2 mars 2012)
29. COMPUTING SORET COEFFICIENTS FOR REAL SYSTEMS. MOTIVATIONS & DIFFICULTIES.
Rousseau, Bernard
10th International Meeting on Thermodiffusion, Université Libre de Bruxelles, Belgique (3-8 juin 2012)
30. La modélisation moléculaire appliquée à la prédiction de propriétés thermophysiques de systèmes complexes.
Rousseau, Bernard
Journées de Chimie Théorique et Computationnelle 10, Oran, Algérie (18-20 novembre 2012 2012)
31. Dynamical Organization of Water Mediated Electron Transfer Pathways within Biological Systems.
de la Lande, A.
241st American Chemical Society National Meeting, Anaheim, Etats-Unis (mars 2011 2011)
32. Integrating the multiscale aspects of non-adiabatic chemical reactions in biology.
de la Lande, Aurélien
2nd ENSC (Ecole Nornale Supérieure Cachan) -Schrödinger Meeting, Cachan, France (Mai 2011)
33. Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene.
Hiberty, Philippe C.
Symposium « From He2 to Proteins », Schipol, Pays-Bas (24-25 septembre 2011)
34. Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene.
Hiberty, Philippe C.
ACS Award Symposium « From Orbitals to Reliable Predictions », Anaheim, California, USA (27-31 mars 2011)
35. Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene.
Hiberty, Philippe C.
Ninth Triennal Congress of the World Association of Theoretical and Computational Chemists, Santiago de Compostella, Espagne (17-22 juillet 2011)
36. New Concepts in Chemical Bonding: Charge-Shift Bonding and its Manifestations in Chemistry.
Hiberty, Philippe C.
Workshop « Strongly Correlated Systems, Cooperativity and Valence Bond Theory » , La Coruna, Espagne (23-25 juillet 2011)
37. Coordinates and quantum dynamics, a difficult choice?.
Lauvergnat, David; Nauts, André; Ndong, Mamadou; Gatti, Fabien
International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2011), Rennes (5-8 juillet 2011)
38. Recent theoretical developments in infrared spectral simulations of large gaseous molecules. Applications to astrophysics.
Van-Oanh, Nguyen-Thi; Calvo, Florent; Falvo, Cyril; Parneix, Pascal
6th Mathematical Methods for Ab Initio Quantum Chemistry, Nice, France (16-18, Novembre 2010)
39. Spectres d'absorption UV-visible de complexes et de particules de platine carbonylé: étude DFT.
Archirel, Pierre; Rabilloud, Franck
JCTC IX, Constantine, Algérie (7-9 novembre 2010)
40. 4- Radiationless decay of Green Fluorescent Protein : a multiscale approach. .
Demachy, Isabelle; Vallverdu, Germain; Ridard, Jacqueline; Lévy, Bernard
Second French Chinese Workshop in Theoretical Chemistry, Pékin (mai 2010 2010)
41. Contrôle optique en réactivité et information quantique .
Desouter-Lecomte, M
RCTF, Namur (6 Juillet 2010 2010)
42. New Concepts in Chemical Bonding. Charge-Shift Bonding and it Manifestations in Chemistry.
Hiberty, Philippe C.
Twenty Years ELF Workshop, Paris (21-24 juillet 2010)
43. Knowledge-based probabilistic representations of branching ratios in chemical networks : dissociative recombinations in Titan’s ionosphere.
Pernot, Pascal; Plessis, Sylvain; Carrasco, Nathalie
European Planetary Science Congress 2010, Rome, Italie (Sept 2010)
44. Knowledge-based probabilistic representations of branching ratios in chemical networks : the case of dissociative recombinations.
Pernot, Pascal; Plessis, Sylvain; Carrasco, Nathalie
DR2010, 8th Int’l. Conference on Dissociative Recombination : Theory, Experiments & Applications, Tahoe, Californie, USA (Aout 2010)
45. Quantum dynamics of floppy molecular systems with ElVibRot and Tnum.
Lauvergnat, David
Advanced Workshop of Theoretical and Computational Methods for Molecular Spectroscopy and Collisions: Application to Astrophysical and Atmospherical Relevant Systems, Grenade, Espagne (7-10 mai 2009)
46. Quantum dynamics of floppy molecular systems with ElVibRot and Tnum.
Nauts, André; Lauvergnat, David
Computational aspects of the modelling of vibrational properties of gases, liquids and solids, Symposium du VII International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Rhodes, Grèce (29 septembre-4 octobre 2009)
 
47. Dynamics and control of excited states of molecular systems.
Desouter-Lecomte, M
COST CM0702 CUSPFEL, Bordeaux (octobre 2008 2008)
48. Charge-Shift Bonds: a Specific Class of Bonds Revealed Independently by Valence Bond Theory and by ELF Calculations.
Hiberty, Philippe C.
First Chinese-French Workshop in Theoretical Chemistry, Royaumont, France (7-9 Novembre 2008)
49. Recent Applications of Modern Valence Bond Methods.
Hiberty, Philippe C.
Lise Meitner-Minerva Center Symposium, Jerusalem (12-13 novembre 2008)
50. Kinetic Energy Operator in curvilinear coordinates: numerical approaches.
Lauvergnat, D.
2nd Workshop on High Dimensional quantum dynamics: challenges and opportunities, La Grande Motte, France (25-28 février 2008)
51. Improving models precision for the upper atmosphere chemistry.
Pernot, P.; Plessis, S.; Carrasco, N.; Dobrijevic, M.; Hébrard, E.
Second workshop on Titan - Observations, Experiments, Computations and Modeling, Miami, Floride, USA (Mars 2008)
52. Predicting and understanding the Soret effect: What can we learn from molecular dynamics?.
Rousseau, Bernard
International Meeting on Thermodiffusion 8, Bonn, Allemagne (9-13 juin 2008)
53. Titan ionospheric chemistry.
Dutuit O., Thissen R., Alcaraz C., Carrasco N. & Pernot P.
Molecules in Space & Laboratory, Paris (France). (14-18 May 2007)
54. Titan ionospheric chemistry, laboratory experiments and uncertainty propagation, tools for improving models.
Dutuit O., Thissen R., Alcaraz C., Carrasco N. & Pernot P.
IUGG XXIV General Assembly, Perugia (Italie) (2-13 July 2007)
55. IR spectra of floppy molecules: quantum dynamics approaches.
Lauvergnat D.
EPITOPES Meeting (Electrons plus infrared TO probe and Elucidate Structures), Gif-Sur-Yvette, France (5-7 décembre 2007)
56. Dynamique et Spectroscopie de molécules déformables : Apport des méthodes "ab-initio".
Lauvergnat D.
Journée Scientifique du Calcul Appliqué de Paris Sud, Orsay (27 mars 2007)
57. The Nature of the Chemical Bond.
Hiberty P.
VII Girona Seminar, Girone, Espagne (Juillet 2006)
58. Concepts from Quantum Mechanics.
Hiberty P.
Faraday Discussion 135: Chemical, Manchester, UK (Septembre 2006)
59. Spectroscopie de molécules déformables : Apport des méthodes "ab-initio".
Lauvergnat D.
Journées de Spectroscopie Moleculaire -JSM 2006, Lyon (3-5 juillet 2006)
60. Dynamique quantique : modélisation des phénomènes dépendants du temps.
Lauvergnat D., Justum Y. & Desouter-Lecomte M.
Journées Modélisation de l'ENS-ENSCP, Paris (6-7 juin 2006)
61. Spectroscopie de molécules déformables : Apport des méthodes .
Lauvergnat, David
Journees de Spectroscopie Moleculaire -JSM 2006, Lyon, France (3-5 juillet 2006)
62. Kinetic Energy Operator in curvilinear coordinates: numerical approaches.
Lauvergnat D. & Nauts A.
Workshop on Contemporary Problems In Mathematical Physics (Copromaph 4), Cotonou, Bénin (5-11 Novembre 2005)
63. Unsolved problems of noise.
Farago J.
, Gallipoli (Lecce), Italie (juin 2005)
64. Concepts of Chemical Bonding (Trois conférences ).
Hiberty P.
Workshop Mariapfarr, Autriche (Février 2005)
65. Kinetic Energy Operator in curvilinear coordinates: numerical approaches.
Lauvergnat, David; Nauts, André
WORKSHOP ON CONTEMPORARY PROBLEMS IN MATHEMATICAL PHYSICS (COPROMAPH 4), Cotonou, Bénin (5-11 novembre 2005)
66. Disentangling density and temperature effects in the viscous slowing down of glassforming liquids.
Alba-Simionesco C.
A. P. S. (march meeting), Montréal (Mars 2004 2004)
67. Effect of non-reactive metal cations on the absorption spectrum of the hydrated electron.
Bonin J., Lampre I. & Mostafavi M.
, Colby College, USA (20-25 juin 2004)
68. Optical properties and reactivity of electrons solvated in water as studied by mixed quantum-classical molecular dynamics techniques.
Boutin A.
Gordon Research Conference : “Radiation chemistry", Colby College, Waterville, ME, USA (juin 2004)
69. Simulation moléculaire : vers des modélisations mixtes classique/quantique.
Boutin A.
Ecole thématique " Réactions ultrarapides en solution, approches expérimentales et théoriques ", Aussois (28.06-01.07 2004)
70. Dynamics around critical features of energy landscapes.
Desouter-Lecomte M.
Congrès Mu-Theochem,, Lucca, Italie (août 2004)
71. Dynamics around critical features of energy landscapes.
Desouter-Lecomte M.
Congrès COST P9, Radiation Damage on biomolecular system, Lyon, France (juin 2004)
72. Modeling and simulating host phases in zeolites.
Fuchs A.
3rd Int. Conf. Computational Modeling and Simulation of Materials, Acireale, Italie (30 mai-2 juin 2004)
73. Effect of water on binary mixture adsorption equilibria in zeolites. A molecular simulation study.
Fuchs A.
Fundamentals of Adsorption 8, Sedona, AZ, USA (22-28 mai 2004)
74. Theoretical treatment of radicals displaying three-electron-bonds. Application to the calculation of electron affinities of covalent linkages.
Hiberty P.C.
9th International Symposium on Organic Free Radicals, Porto-Vecchio (Juin 2004)
75. Que valent les méthodes théoriques standards en chimie radicalaire ? Le cas des liaisons à trois électrons sur deux Centres.
Hiberty P.C.
3ème Rencontres de Chimie Organique, Marseille ( 2004)
76. Généralités de l'approche théorique.
Levy B.
Ecole thématique "Réactions ultrarapides en solution, approches expérimentales et théoriques", Aussois (28.06-01.07 2004)
77. Structure locale et VDOS du fondu et du verre d’un polymère sous très haute pression.
Niss K., Cailliaux A., Frick B., Gondcharenko I. & Alba-Simionesco C.
J.D.N.12, (mai 2004 2004)
78. Outils pour l'analyse des signaux spectro-cinétiques.
Pernot P.
Réactions ultrarapides en solution. Approches théoriques et expérimentales, Aussois (28 juin - 1 juillet 2004)
79. Can confinement in mesoporous materials provide informations on the heterogeneity length scale of glassforming liquids ?.
Alba-Simionesco C.
MRS meeting,, Boston, Etats-Unis (décembre 2003)
80. Local structure and relaxation processes of polybutadiene up to 4Gpa.
Alba-Simionesco C.
Nonlinear dielectric phenomena in complex liquid, ARW NATO, Ustron, Pologne (mai 2003)
81. How to disentangle the temperature and density contributions ?.
Alba-Simionesco C.
Worshop on viscous liquids and the glass transition, Roskilde, Danemark (mai 2003)
82. Density and temperature dependences of relaxation processes and Boson peak of two polymers.
Alba-Simionesco C.
Workshop on Inelastic X-ray scattering in disordered systems and soft condensed matter, ESRF, Grenoble, France ( 2003)
83. Cation redistribution in NaY upon water adsorption.
Beauvais C.
Workshop du CECAM-SIMU : “Molecular simulation of zeolites, towards in silico design ?”, ENS, Lyon, France (3 - 5 Septembre 2003)
84. Workshop du CECAM “Multiscale-modeling of chemical reaction”.
Boutin A.
Quantum classical molecular dynamics simulation of a hydrated electron plus cations in fluid media, ENS, Lyon (Septembre 2003)
85. Les molécules en temps réel.
Desouter-Lecomte M.
Société royale des Sciences de Liège, Liège, Belgique (septembre 2003)
86. Adsorption and separation processes in nanoporous materials.
Fuchs A.
Foundations of Molecular Modeling and Simulation (FOMMS 2003), Keystone, Colorado, USA (Juillet 2003)
87. CECAM workshop «Molecular simulations of zeolites : towards in silicon design ?».
Fuchs A. & Smith B.
, ENS Lyon, France (2-4 Octobre 2003)
88. Journées Thématiques de Chimie théorique.
Hiberty P. C.
, Marseille (avril 2003)
89. ESF Worshop "New Perspectives on Aromaticity".
Hiberty P.C.
, Exeter (Royaume-Uni) (juillet 2003)
90. Quantum study of the internal rotation of methanol in full dimensionality (1+11D).
Lauvergnat D.
CERC3 : "Computer Modelling of Chemical and Biological Systems", Porto, Portugal (3-7 mai 2003)
91. Quantum study of the internal rotation of methanol in full dimensionality (1+11D).
Lauvergnat, David
CERC3 : , Porto, Portugal (3-7 mai 2003)
92. Workshop du CECAM-SIMU : “Molecular simulation of zeolites, towards in silico design ?”.
Pascual P.
Adsorption of hydrocarbons in zeolites, ENS, Lyon, France (3 - 5 Septembre 2003)
93. Introduction à l'inférence bayésienne pour l'analyse des données.
Pernot P.
UEPCT, Ambleteuse (septembre 2003)
94. Composés oxyranyles.
Volatron F.
CHITEL, Marrakech, Maroc (septembre 2003)
95. Diagrammes de corrélation.
Volatron F.
Vème journée Thématique du groupe de chimie théorique et Modélisation Moléculaire, Marseille (mars 2003)
96. Réactivité des oxyranyles.
Volatron F.
Journées SCF, PACA, Marseille (avril 2003)
97. Complexes boryles de métaux de transition. Une étude théorique.
Volatron F.
CONCOORD GECOM, Ambleteuse (mai 2003)
98. Spectroscopic investigation of the collective dynamics in disordered systems.
Alba-Simionesco C.
Experimental Thermodynamics of glassforming Liquids, Abdus Salam ICTP, Trieste, Italie (juin 2002)
99. Structure and Dynamics of glassforming liquids at the atomic and mesoscopic level.
Alba-Simionesco C.
Neutrons for Scandinavian Science and Technology, Lund, Suède (mai 2002)
100. Influence of confinement on the slowing down of relaxations and the glass transition of molecular liquids in mesoporous materials.
Alba-Simionesco C., Dosseh G., D.Morineau, V.Teboul & Xia Y.
Slow dynamics and the glass transition, Bangalore, Inde (6-9 janvier 2002)
101. Adsorption of water and aromatics in faujasite zeolites. A molecular simulation study.
Boutin A.
Workshop UCSB-CNRS "Self assembly in materials science", Paris (23-24 avril 2002)
102. Phosphine exchange mechanisms in quadruply bonded complexes Mo2Cl4(R2P-CH2-CH2-PR2)2'.
Demachy I.
Concoord-Gecom 2002, Paris (13 au 17 mai 2002)
103. Dynamique quantique en dimension réduite.
Desouter-Lecomte M.
8ème RCTF, Strasbourg ( 2002)
104. Adsorption of water in faujasites. A molecular simulation studies.
Fuchs A.
Characterization of Porous Solids (COPS VI), Alicante, Espagne (mai 2002)
105. Molecular simulation techniques as tools for studying thermodynamic and transport properties of complex systems.
Fuchs A.
Fundamental and New Perspectives in Thermodynamics, Udine, Italie (février 2002)
106. Description théorique des liaisons à trois électrons.
Hiberty P.C.
1er RENACT, Fez, Maroc ( 2002)
107. 12th European Seminar on Computational Methods in Quantum Chemistry.
Hiberty P.C.
, Utrecht (18-22 septembre 2002)
108. Première Rencontre Nationale de Chimie Théorique.
Hiberty P.C.
, Fès, Maroc (18 -20 mars 2002)
109. Etude DFT de la structure et de la réactivité de complexes bimétalliques.
Jean Y.
, Université de Nancy (mai 2002)
110. Apports de la Chimie Quantique à l'étude des complexes des métaux de transition.
Jean Y.
Journée de l'Ecole Doctorale de Chimie de Nancy, Nancy (mai 2002)
111. Exact numerical computation of a kinetic energy operator in curvilinear coordinates, with applications to "ab initio" spectroscopy and dimensionality reduction.
Nauts A. & Lauvergnat D.
17th International Conference on High Resolution Molecular Spectroscopy, Prague, République Tchèque (1-5 septembre 2002)
112. Thermal diffusion in binary fluid mixtures : what can we learn from molecular simulations ? (conférencier invité).
Rousseau B.
6th Liblice Conference on the Statistical Mechanics of Liquids, Spindleruv Mlyn, Krkonose National Park, Czech Republic (9-14 juin 2002)
113. Present status of Anisotropic United Atoms potentials.
Ungerer P.
6th Liblice Conference on the statistical mechanics of liquids, Spinlerup Mlyn, République tchèque (juin 2002)
114. Force field development and validation.
Ungerer P.
AIChE fall meeting, Indianapolis, USA (3-8 novembre 2002)
115. Applications of molecular simulation to process development and materials design.
Ungerer P.
19th European Seminar on Applied Thermodynamics, Santorin, Grèce (6-10 septembre 2002)
116. Determination of thermodynamic properties from molecular simulation.
Ungerer P.
15th International Congress of Chemical and Process Engineering (CHISA), Prague (25-29 août 2002)
117. Relaxation processes of polymer melts under pressure.
Alba-Simionesco C., Chauty A. & Frick B.
4th IDMRCS, Hersonissos, Crête, Grèce (juin 2001)
118. Propriétés structurales et dynamiques du Toluène confiné dans des matrices mésoporeuses.
Alba-Simionesco C., Dosseh G., Morineau D., Teboul V. & Xia Y.
JDN 10, Tregastel ( 2001)
119. Structure and Dynamics of glassforming liquids under pressure.
Alba-Simionesco C., Morineau D., Frick B. & Bellissent-Funel M.-C.
ILL millenium symposium, Grenoble, France (avril 2001)
120. Local order and Dynamics of glassforming molecular liquids.
Alba-Simionesco C., Morineau D., Teboul V. & Tolle A.
DYPROSO, Kerkrade, Hollande (septembre 2001)
121. Phosphine exchange in a quadruply bonded metal dimer.
Blasco S., Demachy I., Jean Y. & Lledos A.
21ème congrès des chimistes d'expression latine CHITEL, Toulouse (septembre 2001)
122. Effets du substituant méthyle dans les liaisons à trois électrons.
Braida B.
21ème congrès des chimistes d'expression latine CHITEL, Toulouse (septembre 2001)
123. Molecular simulation of adsorption of guest molecules in zeolitic materials.
Fuchs A.H.
Int. Symposium on the Statistical Mechanics of Adsorption, Imperial College, Londres, U.K. (3 octobre 2001)
124. Effect of surface roughness on the structure of confined fluid films.
Fuchs A.H.
SIMU/ESF International Conference "Bridging the time scale gap", Konstanz, Allemagne (10-13 septembre 2001)
125. Adsorption of water and aromatics in faujasite zeolites by Monte Carlo simulations.
Fuchs A.H.
Fundamental Of Adsorption 7 (FOA7), Nagasaki, Japon (20-25 mai 2001)
126. Structure of quadruply bonded tansition metal dimers of the Mo2Cl4(P-P)2 type and theoretical proposals for ligands exchange mechanisms.
Jean Y.
International symposium : Electronic Structure and Chemical Reactivity, Barcelone, Espagne (septembre 2001)
127. Application de la théorie des orbitales Moléculaires à des problèmes de structure et de réactivité dans les complexes des métaux de transition.
Jean Y.
7ème Journées X-ESPCI-UPS, Ecole Polytechnique, Palaiseau (mai 2001)
128. Calcul numérique exact d'un opérateur énergie cinétique en cordonnées curviligne.
Lauvergnat D. & Nauts A.
3éme Réunion des Physico-Chimistes Théoriciens Rhône-Alpes, Lyon (20 mars 2001)
129. Calcul numérique exact d'un opérateur énergie cinétique en cordonnées curviligne.
Lauvergnat, David
3éme Réunion des Physico-Chimistes Théoriciens Rhône-Alpes, Lyon, France (20 mars 2001)
130. Dynamics in two confined supercooled molecular liquids : results from coherent neutron scattering and molecular dynamics simulations.
Teboul V. & Alba-Simionesco C.
8th International Workshop on Disordered Systems, Andalo, Italie (mars 2001)
131. Future perspectives for understanding the unsolved problem of the glass transition.
Alba-Simionesco C.
Workshop on : Future perspectives for understanding the unsolved problem of the glass-transition by neutron scattering and computer simulation, San Sebastian, Espagne (juin 2000)
132. High pressure experiments on polymers and molecular liquids by neutron scattering.
Alba-Simionesco C.
Workshop on : Future perspectives for understanding the unsolved problem of the glass-transition by neutron scattering and computer simulation, San Sebastian, Espagne (juin 2000)
133. Quantitative tests on experimental data of several theoretical approaches of the glass transition in supercooled liquids.
Alba-Simionesco C.
Workshop II on"Supercooled liquids and Glass tansition", Roskilde, Danemark (mai 2000)
134. Future perspectives for understanding the unsolved problem of the glass transition.
Frick B. & Alba-Simionesco C.
, San Sebastian, Espagne (juin 2000)
135. Monte Carlo simulations of nanoconfined alkane films - Physical chemistry in confining geometries, from single molecules to mesoscopic systems.
Fuchs A.
International discussion meeting - Bunsen-Geselschaft fur Physikalische Chemie, Berlin, Allemagne (20-23 septembre 2000)
136. Adsorption and diffusion of host molecules in zeolites as studied by classical molecular simulation.
Fuchs A.
CAT 2000, La Colle-sur-Loup, France (mai 2000)
137. Modélisation et simulation du comportement de fluides moléculaires confinés.
Fuchs A.H.
7ème Réunion des Chimistes Théoriciens Francophones, Gruissan (10-13 octobre 2000)
138. Description théorique de la liaison à trois électrons. Analyse critique des méthodes les plus courantes.
Hiberty P.C.
26ème Congresso Internacional dos Quimicos Teoricos de Expressao Latina (QUITEL), Caxambu, Brésil (septembre 2000)
139. Structure et réactivité de complexes bimétalliques quadruplement liés.
Jean Y.
Institut de Recherches sur la Catalyse, Lyon (mars 2000)
140. A harmonic Adiabatic Approximation (HADA) to calculate highly excited vibrational levels of "floppy molecules".
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
PRAHA2000 (The 16th International Conference on High Resolution Molecular Spectroscopy), Prague, République Tchèque (du 03/09 au 07/09 2000)
141. Niveaux vibrationnellement très excités de molécules "molles". Approximation Adiabatique Harmonique (HADA).
Lauvergnat D., Nauts A., Justum Y. & Chapuisat X.
7ème Rencontre des Chimistes Théoriciens Francophones, (9-13 octobre 2000)
142. Niveaux vibrationnellement très excités de molécules .
Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier
7RCTF (7ème Rencontre des Chimistes Théoriciens Francophones, Gruissan, France (9-13 octobre 2000)
143. Analyse des matrices spectrocinétiques.
Pernot P.
7ème Rencontre des Chimistes Théoriciens Francophones, Gruissan (9-13 octobre 2000)
144. Thermaldiffusion in pentane-decane mixtures. A comparison between MD simulations and TDFRS experiments.
Rousseau B.
International Meeting on Thermaldiffusion 4, Bayreuth (11-15 septembre 2000)
145. International Conference of Optical Properties of Ultrathin films.
Roy P.
(ICOoufRS-2000), Xian, Chine (27-30 août 2000)
146. Possibilités de la simulation moléculaire pour les calculs d'équilibres de phase.
Ungerer P.
XXVIèmes Journées d'étude des équilibres entre phases, Marseille (23-24 mars 2000)
147. Temperature and density dependences on the relaxational properties of glassforming liquids by inelastic neutron scattering experiments.
Alba-Simionesco C.
Journées Verres-Physics of Glasses, Montpellier, France (novembre 1999)
148. Quasielastic neutron scattering of molecular liquids and glasses under high pressure.
Alba-Simionesco C.
2nd European Conference on “Neutron Scattering”, Budapest, Hongrie (septembre 1999)
149. Neutron scattering from glassforming liquids under high pressure.
Alba-Simionesco C.
XXVII International Meeting on “Dynamical properties of Solids”, Tours, France (septembre 1999)
150. Adsorption and transport of molecules in zeolites : how much should we worry about the accuracy of the adsorbent-adsorbate potential ?.
Fuchs A.
Workshop CECAM "Diffusion of host molecules in zeolites", ENS Lyon (4-8 octobre 1999)
151. La simulation moléculaire comme outil pour la caractérisation et la prédiction de propriétés physico-chimiques des matériaux poreux.
Fuchs A.
Congrès du Groupe Français des Zéolithes (GFZ), Carry le Rouet, France (2-25 mars 1999)
152. Do we need to worry about the accuracy of the zeolite-adsorbate potential function in molecular simulations of adsorption and diffusion processes ?.
Fuchs A.H.
Workshop du CECAM, “Adsorption and transport in zeolites”, ENS Lyon (4-8 Octobre 1999)
153. Molecular simulation as a tool for predicting thermophysical properties of molecular fluids.
Fuchs A.H.
JETC 6 (Journées Européennes de Thermodynamique Contemporaine), Carry le Rouet, France (13-15 Septembre 1999)
154. Traitement théorique des liaisons à trois électrons.
Hiberty P.C.
, Institut de Physicochimie Moléculaire, Bordeaux (juin 1999)
155. Etude théorique de la structure des complexes quadruplement liés Mo2Cl4(H2P(CH2)nPH2).
Jean Y.
Journées de la SFC (Division Chimie de Coordination), Paris, France (décembre 1999)
156. Structural properties of confined glass-forming liquids in mesoporous MCM-41.
Morineau D.
Journées du GDR "Cristaux liquides en géométrie confinée", Garchy (2-5 novembre 1999)
157. Angular and spectral distribution of IR Synchrotron radiation emitted by an ondulator and its edges.
Nucara A., Guidi M. Cestelli, Marcouille O. & Roy P.
The International Symposium on Optical Science SPIE's 44th Annual Meeting, Engineering, and Instrumentation, Denver, Colorado, USA (18-23 juillet 1999)
158. Mechanism of emission of IR Synchrotron radiation.
Roy P.
12th International Conference on Fourier Transform Spectroscopy (ICOFTS-12), Waseda, University of Tokyo (22-27 août 1999)
159. Molecular Simulations.
Ungerer P.
17th European Seminar on Applied Thermodynamics, Vilamoura, Portugal (13-16 juin 1999)
160. Relation entre géométrie et décompte électronique dans les complexes organométalliques.
Volatron F.
CONCOORD-GECOM99, Landerneau (mai 1999)
161. Relaxation processes in glassforming liquids under pressure by inelastic neutron scattering experiments.
Alba-Simionesco
4th International Workshop on "Quasi-elastic neutron scattering", Nyköping, Suède (août 1998)
162. Relaxation processes in glass forming liquids under pressure by inelastic neutron scattering experiments.
Alba-Simionesco C.
4th International Workshop on “Quasi-Elastic Neutron Scattering”, Nyköping, Suède (août 1998)
163. Temperature or density as the control variable for the glass transition in supercooled molecular liquids.
Alba-Simionesco C.
2nd Workshop on “Non equilibrium phenomena in supercooled fluids, glasses and amorphous materials”, Pise, Italie (septembre 1998)
164. Molecular simulation of the adsorptive separation of xylene isomers in faujasite zeolites.
Fuchs A.H.
6th International Conference on Fundamental of Adsorption, Giens, France (28 Mai 1998)
165. The stick-slip phase transition in confined solidlike films from an equilibrium perspective.
Fuchs A.H.
5th Liblice Conference on Statistical Physics of liquids, Zelezna Ruda, République Tchèque (8 juin 1998)
166. A model for the static friction behavior in nanolubricated contacts.
Fuchs A.H.
Wilhelm Heinrich Heraeus und Else Heraeus-Stiftung, WE-Heraeus Seminar 203: "Nanostructured Soft Matter : recent developments and perspectives", Bad Honnef, Allemagne (16-18 septembre 1998)
167. Simulating molecular fluids in confined geometries.
Fuchs A.H.
London Atomistic Simulation Group Meeting, Imperial College, Londres (15 septembre 1998)
168. Molecular fluids in confined geometries.
Fuchs A.H.
CECAM workshop : “Algorithms for simulating complex molecular systems”, ENS Lyon (28 Avril 1998)
169. Transitions de phase dans des films ultraminces confinés.
Fuchs A.H.
Journées Ordre-Désordre, Orsay (30 mars 1998)
170. Traitement théorique des liaisons à trois électrons.
Hiberty P.C.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
171. Echange de phosphines dans les dimères métalliques : une alternative au mécanisme de flip.
Jean Y.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
172. Description quantique de systèmes moléculaires adiabatiquement contraints.
Nauts A.
6ème réunion des chimistes théoriciens français, Villeneuve d'Ascq (octobre 1998)
173. Thermal diffusion : A comparison between molecular dynamics simulations using a simple and a realistic model.
Rousseau B.
Third International Meeting on Thermaldiffusion - RIT3, Mons (septembre 1998)
174. Synchrotron radiation in the infrared and its applications for solid states Investigations , Session : Superconductivity.
Roy P.
CIAR (Canadian Institute for Advance Research) annual meeting, Hamilton, Canada (23-30 janvier 1998)
175. IR Synchrotron radiation.
Roy P.
MICS (Mid Infrared Coherent Sources and aplications), Carghese, Corse (22-27 septembre 1998)
176. La pérdida de la certidumbre en la ciencia.
Szwarc H.
Ciencia y Conciencia. Realidad del Problema de las dos Culturas, Fundación Complutense de l'Université Complutense, El Escorial, Espagne (Août 1998)
177. Pressure effect on the glass transition of molecular liquids : thermodynamics, structure and dynamics.
Alba-Simionesco C.
Andalo Worshop on “Glassy Dynamics”, Andalo, Italie (mars 1997)
178. Experimental indication of intermediate range order in fragile glassforming liquids and implications to the dynamics under pressure.
Alba-Simionesco C.
3rd International Discussion Meeting on “Relaxations in Complex Systems”, Vigo, Espagne (juillet 1997)
179. Quelles questions sur la transition vitreuse ?.
Alba-Simionesco C.
GDR "Physique des Verres d'Oxydes", Garchy, France (décembre 1997)
180. Adsorptive separation of molecular mixture in zeolites studied by molecular simulation.
Boutin A.
XVIth European Seminar on Applied Thermodynamics, Abbaye de Prémontrés, Pont-à-Mousson (19-22 Juin 1997)
181. Structure, ségrégation, propriétés thermodynamiques des agrégats de van der Waals mixtes. Pertinence des approches classiques / effets quantiques.
Boutin A.
GDR CNRS 1021 "Agrégats", Atelier agrégats moléculaires, Orsay (20-21 octobre 1997)
182. Pressure effects on the microscopic relaxation of polybutadiene around Tg. An investigation by incoherent neutron scattering.
Frick B., Alba-Simionesco C., Hendricks J., Willner L. & Coddens G.
3rd International Discussion Meeting on Relaxations in Complex Systems, Vigo, Espagne (juillet 1997)
183. Potential of molecular simulation for predicting phase equilibria and transport properties.
Fuchs A.H.
Int. Symp. on “Production of Reservoir Fluids in Frontier Conditions”, Institut Français du Pétrole, Rueil (4-5 Décembre 1997)
184. Molecular simulation of adsorption of mixtures in zeolites.
Fuchs A.H.
Faraday Discussion 106 : Solid State Chemistry, New Opportunities from Computer Simulations, Londres, U.K. (juillet 1997)
185. Simulation numérique des propriétés des phases moléculaires confinées dans des solides poreux.
Fuchs A.H.
Journée de Chimie Numérique, Marseille (2 avril 1997)
186. Simulations moléculaires et Génie des Procédés.
Fuchs A.H.
Congrès Français de Génie des Procédés, Paris (24 septembre 1997)
187. The structural relaxation in a liquid by a combination of temperature and pressure jump methods.
Fujimori H., Oguni M. & Alba-Simionesco C.
3rd International Discussion Meeting on Relaxations in Complex Systems, Vigo, Espagne (juillet 1997)
188. Microstructures, Interfaces, Dynamique des Biomolécules et des Solutions.
Gerschel A.
Journée Chimie et Rayonnement Synchrotron, LURE, Orsay (avril 1997)
189. Utilisation du rayonnement synchrotron infrarouge lointain pour mesurer les modes intermoléculaires.
Gerschel A.
Atelier "Comprendre et prédire le repliement d'une protéine, Orsay ( 1997)
190. Quantum Chemistry of Transition Metal Compounds.
Jean Y.
The Kubas' complex revisited : dihydrogen vs dihydride form, Strasbourg (janvier 1997)
191. Liaison Métal-Molécule : influence de la complexation.
Maitre P.
Atelier Agrégats Moléculaires (GDR Agrégats), Orsay (Octobre 1997)
192. Alternative à une structure sous forme de réseau de liaisons hydrogène dans des liquides associés.
Morineau D. & Alba-Simionesco C.
Journées du GDR "Physique des verres d'oxyde", Garchy (2-3 décembre 1997)
193. New experimental and theoretical study of Infrared Synchrotron radiation.
Roy P.
SPIE (International Society for Optical Engineering ) annual meeting. Session : Accelerator based Infrared Sources and applications, San-Diego, USA (29-30 juillet 1997)
194. Various aspects of the emission and extraction of infrared SR.
Roy P.
Mini Workshop on the Infrared synchrotron radiation, Karlsruhe, Allemagne (15-16 août 1997)
195. C60 : Alliages moléculaires et solvates.
Szwarc H.
Xarxa Temàtica Aliatges Moleculars, Sitges, Catalogne, Espagne ( 1997)
Organisation de colloque
1. Comité scientifique.
Pernot, P.
CIM 2017: 18e Congrès International de Métrologie, Paris (Sept 2017)
 
2. Comité d'organisation.
Berthier, Fabienne; Roques, Jérôme; Lauvergnat, David
Journée Simulations Numériques, Orsay, France (10 février 2016 2016)
3. Comité d'organisation.
Calatayud, Monica ; Lauvergnat, David
1st Annual Meeting EJD-TCCM, UMPC, Paris, France (18-20 juin 2016 2016)
4. Comité d'organisation.
Hiberty, Philippe C.; Shaik, Sason; Wu, Wei; Braida, Benoit, Shurki, Avital; Humbel, Stéphane
The Chemical Bonds at the 21st Century, Xiamen, Chine (14-18 juillet 2015)
5. Comité d'organisation.
Berthier, Fabienne; Roques, Jérôme; Lauvergnat, David
Journée Simulations Numériques, Orsay, France (1é novembre 2014 2014)
6. Organisation d'une session: Dynamics.
Savin, Andreas; Contreras-Garcia, Julia; Luppi, Eleonora; Nguyen-Dang, Thanh-Tung; Nguyen-thi, Van Oanh; Piquemal, Jean-Philip; Lauvergnat, David
Current Topics in Theoretical Chemistry, Nha Trang, Vietnam (25-29 aout 2014)
7. Comité d'organisation.
Berthier, Fabienne; Roques, Jérôme; Lauvergnat, David
Journée Simulations Numériques, Orsay, France (15 novembre 2013 2013)
8. Comité d'organisation.
Desouter-Lecomte, Michèle; Lauvergnat, David; Dulieu, Olivier
Ecole Thématique: Simulations Quantiques et Applications, Gif-sur-Yvette (27-30 mai 2013)
9. Comité d'organisation.
Berthier, Fabienne; Roques, Jérôme; Lauvergnat, David
Les Simulations Numériques en Chimie à Paris-Sud, Orsay, France (24 octobre 2012 2012)
10. Comité d'organisation.
Demachy, Isabelle; De la Lande, Aurélien; Laine, Elodie; Tchertanov, Luba
Workshop CECAM « Signalling pathways: interplay between microscopic changes and global behaviour of biological systems » , Cachan, France (8-10 octobre 2012)
11. Comité organisation.
Hiberty, Philippe C.; Braida, Benoit; Derat, Etienne; Humbel, Stephane; Linares, Mathieu; Volatron, François
Workshop on ab initio valence bond theory, Paris (16-20 juillet 2012)
12. Organisateur.
Hochlaf, Majdi; Lauvergnat, David; Linguerri, Roberto
AMOC 2012: Anharmonicity in medium-sized molecules and cluster, Marne-la-Vallée, France (18-21 avril 2012)
13. Comité d'organisation.
Ruckebusch, C.; Sliwa, M.; Pernot, P.; de Juan, A.; Tauler, R.
Chemometrics in time-resolved and imaging spectroscopy - Instrumental measurements and data analysis, Lille, France (3–4 dec. 2012)
 
14. Comité d'organisation.
Demachy, Isabelle; Ferré, Nicolas
Modelling of biologically-inspired photoactive systems , Marseille, France (30 mars-1er avril 2011 2011)
15. Comité d'organisation.
Demachy, Isabelle; Léonard, Céline; Markovits, Alexis; Adamo, Carlo
Ecole du Réseau Français de Chimie Théorique « Spectroscopie in Silico » , Dourdan, France (7 -11 novembre 2011)
16. Organisateur.
Margules, Laurent; Coudert, Laurent; Lauvergnat, David; Hochlaf, Majdi
Mini colloque de PAMO-JSM 2010: Molécules dans le milieu interstellaire : spectroscopie, modélisation et détection, Orsay, France (29 juin-2 juillet 2010)
17. Organisateur.
Pernot, P.
ISSI International Workshop: Intercomparison of 1D photochemical models of Titan atmosphere - 3, Berne, Suisse (10-13 mai 2010)
 
18. Organisateur .
Coudert, Laurent; Lauvergnat, David
Ecole thématique : Mouvements de grande amplitude : application à la spectroscopie moléculaire, (24-28 août 2009)
19. Organisateur.
Pernot, P.
ISSI International Workshop: Intercomparison of 1D photochemical models of Titan atmosphere - 2, Berne, Suisse (09-13 nov. 2009)
 
20. Organisateur.
Pernot, P.
ISSI International Workshop: Intercomparison of 1D photochemical models of Titan atmosphere - 1, Berne, Suisse (17-19 mars 2009)
 
21. Membre du Comite Scientifique d'organisation.
Alba-Simionesco C.
International workshop on dynamics in viscous liquids, (mars 2004)
22. Membre du Comité Scientifique d'organisation.
Fuchs A.
3rd Int. Conf. Computational Modeling and Simulation of Materials, (juin 2004)
23. Membre du Comite Scientifique d'organisation.
Alba-Simionesco C.
2nd International Workshop on " Dynamics in confinement ", (janvier 2003)
24. Co-organisateur (avec B. Smit). Molecular simulations of zeolites : towards in silico design.
Fuchs A.
Workshop CECAM, (octobre 2003)
25. Vice-chair (avec K. Gubbins).
Fuchs A.
6th International Liquid Conference, (juin 2002)
26. Membre du Comité Scientifique d'organisation. Dynamical Properties of Solids (DYPROSO).
Alba-Simionesco C.
, (septembre 2001)
27. Membre du comité scientifique.
Fuchs A.
7th European days on Contemporary Thermodynamics, ( 2001)
28. Membre du comité scientifique d'organisation.
Fuchs A.
7ème Université d'été de Physico-chimie théorique, (juin 2001)
29. Co-organisateur (avec M. Schoen, M.L. Rosinberg, P. Monson). Phase transitions in complex confined systems.
Fuchs A.
Workshop CECAM/SIMU, (septembre 2001)
30. Membre du Comité d'organisation. Physical Chemistry in Confining Geometries : from single molecules to mesoscopic systems.
Fuchs A.
International Discussion Meeting, Joint meeting of the European Physical chemistry Societies, (septembre 2000)
Ouvrage scientifique
1. Introduction à la théorie quantique. Concepts, pratique et applications.
Desouter-Lecomte,M.;Justum,Y.;Chapuisat,X.
pp. x, Ellipses (Ed.), Paul de Laboulaye (2017)
2. Introduction à la Chimie Quantique.
Hiberty, P. C.; Nguyen, Trong Anh
Ellipses (2008)
3. The Chemist's Guide to Valence Bond Theory.
Shaik S. & Hiberty P.C.
Wiley (2007)
4. Applications of Molecular Simulation in the Oil and Gas Industry - Monte Carlo methods.
Ungerer P., B.Tavitian, Boutin A. & Montel F.
pp. 295, Editions Technip (2005)
5. Les orbitales moléculaires dans les complexes.
Jean Y.
Les Editions de l'Ecole Polytechnique (2003)
6. Structure Electronique des Molécules. Tome 2 : géométrie et réactivité.
Jean Y. & Volatron F.
3ème édition, Dunod, Paris (2003)
7. Structure Electronique des Molécules. Tome 1 : de l'atome aux molécules simples.
Jean Y. & Volatron F.
3ème édition, Dunod, Paris (2003)
8. N° spécial en l'honneur du 60ème anniversaire de L. Salem.
Hiberty P., Chapuisat X., Volatron F. & Jean Y.
(in n° spécial Theochem.) , Chapuisat X.and Hiberty P.and Volatron F.and Rivail J.-L.and Jean Y. (Ed.), Elsevier (1998)
9. Eléments de thermodynamique. Cours et exercices corrigés pour le deuxième cycle de chimie, chimie-physique et sciences physiques.
Boutin A., Dosseh G. & Fuchs A.H.
Masson, Paris. (1997)
10. Liaisons Intermoléculaires. Les forces en jeu dans la matière condensée.
Gerschel A.
(in Collection Savoirs Actuels) pp. 274, Ed. Interéditions/CNRS (1997)
11. Collection Chimie Contemporaine.
Jean Y.
(in co-directeur avec F. Volatron) , Edisciences (1996)
Chapitre d'ouvrage scientifique
1. Electron Transfer Reactions in Enzymes: Seven Things that Might Break Down in Vanilla Marcus Theory and How to Fix Them if They Do.
de la Lande, Aurélien; Cailliez, Fabien; Salahub, Dennis R.
(in Simulating Enzyme Reactivity : Computational Methods in Enzyme Catalysis ) pp. 89−149, V. Moliner, I. Tunon (Ed.), Royal Chemical Society (2017)
2. The Valence Bond Perspective of the Chemical Bond.
Shaik, Sason; Danovich, D.; Wu, W.; Hiberty, Philippe C.
(in The Chemical Bond) , Frenking, G.; Shaik, S. (Ed.), Wiley (2016)
3. New Landscapes of Electron-Pair Bonding : Covalent, Ionic and Charge-Shift Bonding.
Shaik, Sason; Danovich, D.; Braida, B.; Wu, W.; Hiberty, Philippe C.
(in Structure and Bonding) pp. 1−43, Mingos, DavidMichael P. (Ed.), Springer (2015)
4. Chapter 11 - Nitrogen in Titan's atmospheric aerosols factory.
Carrasco, N.; Westlake, J.; Pernot, P.; Waite Jr., J.H.
(in The Early Evolution of the Atmospheres of Terrestrial Planets) , Trigo-Rodriguez, J.M.; Raulin, F.; Muller, C.; Nixon, C (Ed.), Springer (2013)
5. A Mixed Quantum-Classical View to the Kinetics of Chemical Reactions Involving Multiple Electronic States.
de la Lande, Aurélien; Lévy, Bernard; Demachy, Isabelle
(in Reaction Rate Constant Computations) , T Chu (Ed.), RCS (2013)
6. Bridging Cultures.
Hiberty, P.C.; Shaik, S.
(in The Chemical Bond) , Frenking G.; Shaik, S. (Ed.), Wiley (2013)
7. Extending the Domain of Application of Constrained Density Functional theory to Large Molecular Systems. .
de la Lande, Aurelien; Salahub, Dennis R.; Köster, Andreas
(in Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity) , Taylor and Francis (Ed.), Taylor and Francis (2012)
8. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry.
Salahub, Dennis, R; de la Lande, Aurélien; Goursot, Annick; Zhang, Rui; Zhang, Yue
(in Structure and Bonding) , Putz, M. V.; Mingos, D.; Micheal, P (Ed.), Springer (2012)
9. Modern Ab Initio Valence Bond Methods.
Hiberty, Philippe C.; Shaik, Sason
(in Solving the Schrödinger Equation: Has Everything Being Tried?) pp. 201−235, Popelier, Paul (Ed.), Imperial College Press (2011)
10. Interaction rayonnement ionisant-matière condensée, Chapitre 2.
Belloni, J.; Delcourt, M.O.;
(in Réactions ultrarapides en solution : approches expérimentales et théoriques) pp. 33−55, CNRS Editions (2006)
11. Dynamique moléculaire mixte classique-quantique de l'électron hydraté, Chapitre 11.
Boutin A. & Coudert F.X.
(in Réactions ultrarapides en solution : approches expérimentales et théoriques - Collection Sciences et techniques de l'ingénieur) pp. 267−282, CNRS Editions (2006)
12. Chapitre 10 : Cinétique chimique ultrarapide en phase condensée : introduction aux approches théoriques.
Levy B.
(in Réactions ultrarapides en solution : approches expérimentales et théoriques) pp. 215−265, CNRS Editions (2006)
13. Chapitre 9 : Analyse bayésienne des données pour la modélisation des signaux spectro-cinétiques.
Pernot P.
(in Réactions ultrarapides en solution : approches expérimentales et théoriques) pp. 191−213, CNRS Editions (2006)
14. The valence bond diagram approach : a paradigm for chemical reactivity.
Shaik S. & Hiberty P. C.
(in Theory and applications of computational chemistry : The first forty years) pp. 635−668, C.E Dykstra K.S. Kim, G. Frenking, G.E. Scuseria (Ed.), Elsevier, Amsterdam (2005)
15. BOVB - A valence bond method incorporating static and dynamic electron correlation effect.
Hiberty P. C. & Shaik S.
(in Valence Bond Theory, Theoretical and Computational Chemistry Book Series) pp. 187−225, Cooper D.L.and Klein D.J. (Ed.), Elsevier (2002)
16. L'irréversibilité des phénomènes naturels à l'échelle macroscopique. Le point de vue d'un chimiste.
Fuchs A.
(in Le temps et ses représentations) pp. 109, L'Harmattan (Ed.), sous la direction de B. Piettre (2001)
17. New higher brilliance sources of infrared synchrotron radiation.
Roy P., Mathis Y.-L., Paolone A., Giura P., Tremblay B., Nucara A., Lupi S., Calvani P. & Gerschel A.
(in Infrared Synchrotron Radiation) pp. 415−437, Calvani P.and Roy P. (Ed.), Nuovo Cimento Press (1998)
18. The Breathing Orbital Valence Bond Method.
Hiberty P.C.
(in “Modern Electronic Structure Theory and Applications in Organic Chemistry”) pp. 289−367, Davidson E.R. (Ed.), World Scientific (1997)
Thèse
1. Prédiction des propriétés thermophysiques des fluides frigorigènes de nouvelle génération par simulation moléculaire.
Fauve, Rémi
Dir: Coquelet, Christophe ; Co-Dir: Rousseau, Bernard ( 2019)
2. Etude des propriétés mécaniques des polymères semicristallins au niveau microscopique.
Clavier, Germain
Dir. : Rousseau, Bernard ( 2017)
3. Dynamique des liaisons hydrogène et transferts de protons dans les protéines.
Verdiere, Jeremy
Dir. : Demachy, Isabelle ( 2016)
4. Modélisation des mécanismes et de la cinétique d’isomérisation du chromophore dans les protéines fluorescentes.
Merabti, Karim
Co-dir: Demachy, I.; Azizi, S. ( 2015)
5. Etude et controle de processus photochimiques par une approche couplant chimie quantique et dynamique quantique: prise en compte de l'environnement.
Perveaux, Aurelie
CoDir.: Lauvergnat, D.; Gatti, F. ( 2015)
6. Dynamique et contrôle des systèmes quantiques ouverts.
Chenel, Aurelie
CoDir. : Desouter-Lecomte, M.; Meier, Ch. ( 2014)
7. Simulations de Dynamique Particulaire Dissipative (DPD) pour les tensions interfaciales.
Deguillard, Estelle
Dir. : Rousseau, Bernard ( 2014)
8. Modélisation théorique de réaction d'oxydoréduction en milieu biologique.
Gillet, Natacha
Codir.: Demachy, Isabelle ; Moliner, Vicente ( 2014)
9. Dynamique particulaire dissipative appliquée aux mélanges de polymères.
Trement, Sébastien
Dir.: Rousseau, B. ( 2014)
10. Étude dynamique d'interactions ion-atome : Applications en astrochimie, en contrôle quantique et en calcul quantique moléculaire.
Vranckx, S.
Dir.: Vaeck, N. ; Desouter-Lecomte, M. ( 2014)
11. Influence du dépôt d'énergie sur la croissance moléculaire dans l'atmosphère de Titan.
Peng, Zhe
Directeur : Pascal Pernot ( 2013)
12. Etude théorique de l'extinction de fluorescence des protéines fluorescentes : champ de forces, mécanismes moléculaires et modèle cinétique.
Jonasson, Gabriella
Dir. : Isabelle Demachy, Président du jury : Oliver Nüsse, Rapporteurs : Nathalie Reuter, Serge Antonczak. Examinateurs : David Perahia, Rodolphe Vuilleumier ( 2012)
 
13. Potentiels intermoleculaires et algorithmes de Monte Carlo : application a l'etude des composés oxygénés.
Ferrando, N.
Dir. Boutin, A. ( 2011)
 
14. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire.
Memari Namin, P.
Dir. Rousseau, B. ( 2011)
 
15. Controle de la dynamique de systèmes complexes. Application à l'information quantique et classique.
Bomble, L.
Dir. Desouter-Lecomte, M. ( 2010)
 
16. Simulation moléculaire des propriétés des zéolithes cationiques : Propriétés thermodynamiques et propriétés structurales.
Jeffroy, M.
Dir. Boutin, A. ( 2010)
 
17. Modélisation probabiliste pour l'étude de l'influence des ions sur la composition des espèces neutres de l'atmosphère de Titan.
Plessis, S.
Dir.: Pernot, P. - Jury: Mitchell, B.; Lilensten, J.; Dobrijevic, M.; Le Maitre, O.; Béroff, K. ( 2010)
 
18. Étude théorique et numérique de l'effet Soret.
Artola, P-A.
Dir. Rousseau, B. ( 2009)
 
19. Transition vitreuse et hétérogénéités dynamiques dans les liquides moléculaires et les polymères.
Dalle-Ferrier, C.
Dir. Alba-Simionesco, C. ( 2009)
 
20. Etude théorique de processus photophysiques dans des protéines fluorescentes.
Vallverdu, G.
Dir. Demachy, I. ( 2009)
 
21. Simulation moléculaire de fondus de polymères et d'élastomères par la méthode de la .
Lamahr, Flavien
Dir. Rousseau, B. ( 2008)
 
22. L'eau et l'électron hydraté en milieu confiné : des propriétés physico-chimiques à la réactivité.
Coudert Francois-Xavier
Directeur de thèse : Anne Boutin, Membres du jury : Président : Prof. Pierre Turq, Dr. Daniel Borgis (rapporteur) , Dr. Chantal Daniel (rapporteur), Dr. Anne Boutin, Prof. Carlo Adamo, Prof. Mehran Mostafavi. ( 2007)
23. Méthodes de simulation moléculaire pour l’étude de la distribution des cations et de l’adsorption de molécules polaires dans les zéolithes.
Di Lella Angela
bourse CIFRE (IFP), Directeur de thèse : A. Fuchs, Membres du Jury : J. Angyan, A. Boutin, P. de Oliveira, A. Fuchs, M.-P. Gaigeot, A. Gédéon, C. Nieto-Draghi ( 2007)
24. Etude par simulation moléculaire de la solubilité et de la diffusion de gaz dans des matrices polymères.
Faure F.
Directeur de thèse : Bernard Rousseau, Président : P. Ungerer, Membres du jury : Prof. I. Demachy, Prof. I. Economou, B. Rousseau, Rapporteur : Prof. G. Jackson, Rapporteur : S. Neyertz ( 2007)
25. Simulation moléculaire de l'adsorption d'eau dans des zéolithes hydrophobes.
Desbiens N.
Directeur de thèse : I. Demachy-Vaccus. Membres du jury : E. Simoni, Président, R. Denoyel, B. Guillots, rapporteurs, J. Patarin, A. Fuchs ( 2006)
26. Contôle par laser de la dynamique des systèmes quantiques.
Ndong M.
Directeurs de thèse : M. Desouter-Lecomte et X Chapuisat, Membres du jury :O. Atabek, D. Sugny, Rapporteur : C. Meier, Rapporteur : R. Marquart, Président : X. Chapuisat ( 2006)
27. Recherche exploratoire par modélisation moléculaire de nouveaux solides pour les séparations par adsorption.
Wender Aurelie
bourse CIFRE (IFP), Directeur de thèse : A. Boutin, Membres du Jury : J.-P. Bellat, V. Bourdin, A. Boutin, I. Demachy, B. Kuchta, P. Ungerer, E. Wimmer ( 2006)
28. Effet de l'eau sur les propriétés d'adsorption d'un solide nanoporeux. Etude par simulation moléculaire de la zéolithe faujasite.
Beauvais C.
(bourse AMN). Directeur de thèse :A. Fuchs. Membres du Jury : A. Boutin, A. Fuchs, C. Mellot-Draznieks, F. Meunier, D. Vercauteren ( 2004)
29. Adsorption d'hydrocarbures dans des zéolithes.
Pascual P.
(bourse BDI CNRS-IFP). Directeur de thèse : A. Boutin. Membres du Jury : G. Baron, A. Boutin, A. Fuchs, P. Llewellyn, P. Malfreyt, B. Tavitian ( 2004)
30. Application de l'approximation adiabatique à l'étude vibrationnelle de petites molecules organiques.
Blasco S.
( 2003)
31. Prédiction des propriétés d'équilibre de phases par simulation moléculaire. Développement d'algorithmes et optimisation de potentiels.
Bourasseau E
Direction : Ph. Ungerer, Jury : A. Fuchs, B. Kuchta, P. Malfreyt, S. Toxvaerd, P. Ungerer, E. Wimmer ( 2003)
32. Thermodynamique, Structure, et Dynamique de Polymères Amorphes sous Pression à l'Approche de la Transition Vitreuse.
Chauty-Cailliaux A.
(bourse AMN). Direction : C. Alba-Simionesco. Jury : F. Lequeux, W. Paul, A. Alegria, B. Frick, P. Roger, C. Alba-Simionesco ( 2003)
33. La simulation de Monte Carlo et l’industrie pétrolière : Développement de potentiel pour les composés organomercurés, calcul de grandeurs thermodynamiques dérivées de gaz à condensat.
Lagache M.
Direction : A. Boutin. Jury : A. Boutin, A. Mackie, F. Montel, A. Padua, P. Ungerer ( 2003)
34. Etude de la diffusion d'alcanes dans la silicalite par dynamique moléculaire.
Leroy F.
(bourse Ministère). Direction : B. Rousseau. Jury : A. Fuchs (Président), J.-L. Paillaud (rapporteur), M. Salazaar (rapporteur), K. Smirnov, B. Rousseau ( 2003)
35. Femtochimie de l’électron hydraté : dynamique moléculaire mixte classique-quantique.
Nicolas C.
Direction : A. Boutin. Jury : B. Borgis, A. Boutin, J.T. Hynes, M. Mostavafi, P. Sautet ( 2003)
36. Fluides nanoconfines dans des systèmes de basse symétrie. Simulations et théorie.
Sacquin-Mora S.
(bourse AMN ; thèse en co-tutelle Orsay-TU Berlin). Direction : A. Fuchs. Jury : A. Fuchs, M.-L. Rosinberg, S. Hess, R. Lavery, M. Schoen, G. Findenegg ( 2003)
37. I. Méthode des paquets d'ondes pour le calcul des sections efficaces et constantes de vitesse dans les processus non adiabatiques. II. Paramétrisation du problème à N-corps en mécanique quantique non relativiste.
Baloitcha E.
Direction : M. Desouter-Lecomte. Jury : M. Desouter-Lecomte, N. Hounkonnou, C. Kubbach, B. Leyh, A. Nauts, N. Vaeck. ( 2002)
38. Etude théorique des liaisons à trois électrons dans les ions radicaux.
Braida B.
Direction : M. Desouter-Lecomte. Jury : E.J. Baerends, X. Chapuisat, H. Chermette, P.C. Hiberty, O. Eisenstein, A. Sevin ( 2002)
39. Distribution des cations extra-charpentes dans les faujasites. Une étude par simulation de Monte Carlo.
Buttefey S.
Direction : A. Boutin. Jury : A.Fuchs, P. Llewyllyn, J.P. Bellat, C. Mellot-Drazniecks, A. Boutin ( 2002)
40. Simulations Monte-Carlo de petits agregats d'argent en solution aqueuse.
Dubois V.
Direction : P. Archirel. Jury : P. Archirel, V. Brenner, B. Guillot, C. Millot, M. Mostafavi ( 2002)
41. De la thermodynamique irréversible à la mécanique statistique des processus de transport : le calcul des coefficients de thermodiffusion dans des mélanges binaires liquides par dynamique moléculaire.
Perronace A.
Président : A. Fuchs. Jury : A. Fuchs, G. Zerah, P. Bopp, G. Ciccotti, F. Montel, B. Rousseau ( 2001)
42. Forces de solvatation de fluides d'alcanes nanoconfinés.
Porcheron F.
Direction : B. Rousseau. Jury : A. Fuchs, K. Gubbins, R. Pellenq, E. Perez, P. Turq, B. Rousseau ( 2001)
43. Etablissement de potentiels d'interactions pour la simulation moléculaire. Application à la prédiction des équilibres liquide-vapeur de mélanges binaires alcane-molécule multipolaire.
Delhommelle J.
Direction : A. Fuchs. Jury : Ph. Boop, A. Fuchs, Ph. Millié, C. Millot, N. Quirke, B. Tavitian ( 2000)
44. Etude théorique du rôle des ligands donneurs Pi dans les composés des métaux de transition et du groupe principal.
Fleurat-Lessard P.
Direction : F. Volatron. Jury : H. Bolvin, B. Lévy, T. Mallah, F. Maseras, J.-Y. Saillard, F. Volatron ( 2000)
45. Approches de couplage de modes et de champ moyen de la transition vitreuse : utilisation de modèles schématiques pour l'analyse quantitative de la dynamique des liquides surfondus.
Krakoviack V.
Président : H. Cummins. Jury : J.-L. Barrat, H. Cummins, O. Martin, M. Mézard, G. Tarjus, C. Alba-Simionesco ( 2000)
46. Calcul des propriétés d'équilibre et de transport de mélanges d'hydrocarbures par simulation moléculaire.
Ungerer P.
Jury : M. Condat, A. Fuchs, J.P. Grolier, B. Smit, H. Toulhoat ( 1999)
47. Etude théorique de dimères présentant des liaisons à un, deux ou trois électrons.
Berthe-Gaujac N.
co-direction : P. Hiberty, F. Volatron, Y. Jean, Jury : R. Abouaf, J. Fossey, P.C. Hiberty, Y. Jean, R. Lissilour, A. Lledos ( 1998)
48. Simulation moléculaire de l'adsorption sélective des isomères du xylene dans les faujasites.
Lachet V.
Jury : J.-P. Bellat, A. Boutin, A. Cheetham, A. Fuchs, D. Nicholson, J.-L. Rivail et B. Tavitian ( 1998)
49. Les forces de surface des systèmes nanolubrifiés. Simulations et théorie.
Bordarier P.
Jury : H. Arribart, X. Chapuisat, A. Delville, A. Fuchs, J.-L. Loubet, M.L. Rosinberg, M. Schoen. ( 1997)
50. Structure et thermodynamique d'agrégats moléculaires. Une étude par simulation numérique.
Maillet B.
Jury : F. Amar, C. Bichara, A. Boutin, A. Fuchs, N. Halberstadt, P. Millié et G. Torchet ( 1997)
51. Structure de liquides moléculaires “fragiles” à l'approche de la transition vitreuse par diffusion de neutrons et simulation Monte Carlo.
Morineau D.
Jury : A. Fuchs, R. Vacher, J.L. Barrat, P. Madden, G. Tarjus, M.C. Bellissent-Funel C. Alba-Simionesco ( 1997)
52. Etude de la themodiffusion dans des mélanges fuides de n-alcanes par simulation numérique de la dynamique moléculaire.
Simon J.-M.
Jury : A. Fuchs, P. Costeseque, B. Guillot, B. Hafskjold, F. Montel, B. Rousseau ( 1997)
Prix ou Distinction
1. Bourse L'Oréal France - UNESCO .
Gillet, Natacha
"Pour les Femmes et la Science" (14 oct. 2013)
Publication de vulgarisation
1. Tout s'éclaire !.
Merola, F.; Pasquier, H.; Erard, M.; Espagne, A.; Levy, B.; Ridard, J.; Demachy, I.
Plein Sud Spécial Recherche (2010/2011 2011)
2. Étude dynamique de la photodissociation et de la stabilisation radiative de l’état b ³Σ+ du cation hydrohélium.
Vranckx, Stéphane
Chimie Nouvelle n°107 (Juin 2011)
3. Mésomérie : Le benzène nouveau est arrivé.
Hiberty P.C.
Plein-Sud ( 2004)
4. Mésomérie : du benzène aux états de transition réactionnels, un modèle unifié de la délocalisation électronique.
Hiberty P.C.
Techniques de l'ingénieur - RE 20 ( 2004)
5. Invité de l'émission "Tout s'explique", France Inter (D. Cheyssoux), le 22 juillet. Thème "La Chimie".
Fuchs A.H.
( 2003)
6. La Théorie de la liaison de valence.
Hiberty P.C. & Volatron F.
Bulletin de l' Union des Physiciens ( 2003)
7. Un drôle de ballon de football.
Szwarc H.
Pour la Science. La Sphère sous toutes ses formes (Oct-déc 2003)
8. Le retour de l'hypothèse radiative de Jean Perrin.
Bataille X., Bram G. & Fuchs A.H.
L'Actualité Chimique ( 1998)
9. Le carbone au corps : Comment l’organisme assimile les fullerènes.
Moussa F. & Szwarc H.
Pour la Science ( 1998)
10. Participation à “La poudre et l’enclume”.
Szwarc H.
Film CNRS-Cité des Sciences et de l’Industrie sur la mécanosynthèse ; a été présenté sur TV5 dans le cadre de l’émission Côté Science le 22 février ( 1998)
11. Prix Nobel de Chimie 1996.
Bernier P., Dworkin A. & Szwarc H.
Lettres des Sciences Chimiques (CNRS) (nov-déc 1997)
12. Du cristal plastique aux matériaux plus durs que le saphir : les fullerènes.
Szwarc H.
Numéro spécial "Grandes avancées scientifiques" édité par l'Université Paris XI ( 1997)
13. Comportement physico-chimique du [60] fullerène : du cristal plastique aux matériaux ultra-durs.
Szwarc H.
Images de la Recherche, CNRS ( 1997)
14. Quand la théorie se penche sur l'atome.
Volatron F.
Plein Sud ( 1997)

Tapez un mot du titre ou un nom d'auteur

 

Recherche avancée

Note: Pour ajouter/modifier des publications il faut être connecté à spip Connexion