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Votre recherche Auteurs contient Clavaguera C ou Clavaguera, C retourne 31 publications
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Article dans revue avec comité de lecture
1. Vibrational spectroscopy of deprotonated peptides containing an acidic side chain.
Nicol, Edith; Clavaguéra, Carine; Ohanessian, Gilles
Int. J. Mass Spectrom. 435:42−50 (2019)
  
2. Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence Bond Modeling.
Thaunay, Florian; Calvo, Florent; Nicol, Edith; Ohanessian, Gilles; Clavaguéra, Carine
ChemPhysChem 20:803−814 (2019)
  
3. Preventing iron(II) precipitation in aqueous systems using polyacrylic acid: some molecular insights.
Artola, PA; Rousseau, B; Clavaguéra, C; Roy, Marion; You, Dominique; Plancque, Gabriel
Phys. Chem. Chem. Phys. 20:18056−18065 (2018)
 
4. Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops.
Thaunay, Florian; Jana, Chandramohan; Clavaguéra, Carine; Ohanessian, Gilles
J. Phys. Chem. A 122:832–842 (2018)
 
5. AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.
Wu, Xiaojing; Clavaguéra, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien
J. Chem. Theory Comput. 14:2705−2720 (2018)
 
6. Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O2.
Xémard, Mathieu; Cordier, Marie; Louyriac, Elisa; Maron, Laurent; Clavaguéra, Carine; Nocton, Grégory
Dalton Trans. 47:9226−9230 (2018)
 
7. Lanthanidocenes: Synthesis, Structure and Bonding of Linear Sandwich Complexes of Lanthanides.
Xémard, Mathieu; Zimmer, Sébastien; Cordier, Marie; Goudy, Violaine; Ricard, Louis; Clavaguéra, Carine; Nocton , Greg
J. Am. Chem. Soc. 140:14433−14439 (2018)
  
8. On the accuracy of population analyses based on fitted densities.
de la Lande, Aurélien; Clavaguéra, Carine; Köster, Andreas M
J. Mol. Mod. 23:99−111 (2017)
 
9. 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)
  
10. Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.
Jaoul, Arnaud; Nocton, Grégory; Clavaguéra, Carine
ChemPhysChem 18:2688−2696 (2017)
  
11. Electronic Structures of Mono-Oxidized Copper and Nickel Phosphasalen Complexes.
Mustieles-Marin, Irene; Cheisson, Thibault; Chauban, Rohit Singh; Herrero, Christian; Cordier, Marie; Clavaguéra, Carine; Nocton, Grégory; Auffrant, Audrey
Chem. Eur. J. 23:17940–17953 (2017)
 
12. Hydration of the sulfate dianion in size-selected water clusters: From SO42-(H2O)9 to SO42-(H2O)13.
Thaunay, Florian; Hassan, Ayah A.; Cooper, Richard J.; Williams, Evan R.; Clavaguéra, Carine; Ohanessian, Gilles
Int. J. Mass Spectrom. 418:15−23 (2017)
 
13. Dynamics of ions in a water drop using the AMOEBA polarizable force field.
Thaunay, Florian; Ohanessian, Gilles; Clavaguéra, Carine
Chem. Phys. Lett. 671:131−137 (2017)
 
14. Simulating Electron Dynamics in Polarizable Environments.
Wu, Xiaojing Wu; Teuler, Jean-Marie; Cailliez, Fabien; Clavaguéra, Carine; Salahub, Dennis R.; de la Lande, Aurélien
J. Chem. Theory Comput. 13:3985−4002 (2017)
  
15. Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes.
Xémard, Mathieu; Goudy, Violaine; Braun, Augustin; Tricoire, Maxime; Cordier, Marie; Ricard, Louis; Castro, Ludovic; Louyriac, Elisa; Kefalidis, Christos E.; Clavaguéra, Carine; Maron, Laurent; Nocton, Grégory
Organometallics 36:4660–4668 (2017)
 
16. 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)
 
17. Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies.
Lepère, Valéria; Le Barbu-Debus, Katia; Scuderi, Debora; Clavaguéra, Carine; Simon, Aude; Chirot, Fabien; MacAleese, Luke; Dugourd, Philippe; Zehnacker, Anne
Phys. Chem. Chem. Phys. 18:1807−1817 (2016)
 
18. Structure of sodiated polyglycines.
Balaj, O Petru; Semrouni, David; Steinmetz, Vincent; Nicol, Edith; Clavaguera, Carine; Ohanessian, Gilles
Chem. Eur. J. 18:4583−92 (2012)
  
19. Globule to Helix Transition in Sodiated Polyalanines.
Martens, Jonathan K; Compagnon, Isabelle; Nicol, Edith; McMahon, Terry B.; Clavaguera, Carine; Ohanessian, Gilles
J. Phys. Chem. Lett. 3:3320−3324 (2012)
  
20. Structure of singly hydrated, protonated phospho-tyrosine.
Scuderi, D.; Bakker, J.M.; Durand, S.; Maitre, P.; Sharma, A.; Martens, J.K.; Nicol, E.; Clavaguera, C.; Ohanessian, G.
Int. J. Mass Spectrom. 308:338−347 (2011)
  
21. Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling.
Semrouni, D.; Petru Balaj, O.; Calvo, Florent; Correia, Catarina F. ; Clavaguéra, Carine ; Ohanessian, Gilles
J. Am. Soc. Mass. Spectrom. 21-5:728−738 (2010)
22. Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine.
Semrouni, David; Clavaguera, Carine; Dognon, Jean-Pierre; Ohanessian, Gilles
Int. J. Mass Spectrom. 297:152−161 (2010)
  
23. IRMPD spectroscopy of a protonated, phosphorylated dipeptide.
Correia, Catarina F; Clavaguera, Carine; Erlekam, Undine; Scuderi, Debora; Ohanessian, Gilles
Chemphyschem : a European journal of chemical physics and physical chemistry 9:2564−73 (2008)
  
Action de vulgarisation
1. Table ronde des métiers .
Clavaguéra, Carine
Intervenant, Collège de Guinette, Etampes (18 mars 2017)
2. Fête de la science.
Lauvergnat, David; Cailliez, Fabien; Romanzin, Claire; Clavaguéra, Carine; Agostini, Federica; Benoît, Mireille; Larbre, Jean-Philippe; Gobert, Fabrice
Intervenants, Université Paris-Sud (13 oct. 2017)
Communication par affiche dans congrès
1. Elucidation de la structure de molécules chirales par dichroïsme circulaire vibrationnel et modélisation moléculaire.
Roblin, Antoine; Clavaguéra, Carine; Le Barbu-Debus, Katia; Zehnacker, Anne
Journée CPPS 2018, Ecole Polytechnique (5 juillet 2018)
2. Elucidation de la structure de molécules chirales par dichroïsme circulaire vibrationnel et modélisation moléculaire.
Roblin, Antoine; Clavaguéra, Carine; Le Barbu-Debus, Katia; Zehnacker, Anne
Conférence plénière GDR EMIE, Nouan-le-Fuzelier (12-15 novembre 2018)
3. Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.
Jaoul, Arnaud; Nocton, Grégory; Clavaguéra, Carine
WATOC 2017, Munich (Allemagne) (27/08-01/09 2017)
Communication orale sans actes dans congrès
1. A Strategy for Modeling the Infrared Spectra of Ion-containing Water Drops.
Clavaguéra, Carine
Journées Scientifiques du GDR SOLVATE, Nancy (16-17 mai 2018)
Organisation de formations, d'écoles thématiques...
1. Ecole thématique ModPhyChem, GDR EMIE.
Clavaguéra, Carine
Comité scientifique, Lyon (8-13 octobre 2017)
Chapitre d'ouvrage scientifique
1. Empirical valence-bond models based on polarizable force fields for infrared spectroscopy.
Thaunay, Florian; Calvo, Florent; Ohanessian, Gilles; Clavaguéra, Carine
(in Theory and Applications of the Empirical Valence Bond Approach: From Physical Chemistry to Chemical Biology) pp. 121−144, Duarte, Fernanda; Kamerlin, Shina C. L. (Ed.), Wiley (2017)
 

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