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Votre recherche Auteurs contient Agostini F ou Agostini, F retourne 100 publications
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1. Relaxation dynamics through a conical intersection: Quantum and quantum–classical studies.
Pieroni, Carlotta; Marsili, Emanuele; Lauvergnat, David; Agostini, Federica
J. Chem. Phys. 154:034104 (2021)
  
2. Exact factorization of the electron-nuclear wavefunction: Theory and Applications.
Agostini, Federica; Gross, E. K. U.
Quantum Chemistry and Dynamics of Excited States: Methods and Applications, edited by L. González and R. Lindh First edition:531−562 (2020)
 
3. Quantum and quantum-classical studies of the photoisomerization of a retinal chromophore model.
Marsili, Emanuele; Olivucci, Massimo; Lauvergnat, David; Agostini, Federica
J. Chem. Theory Comput. 16:6032−6048 (2020)
  
4. Quantum Trajectories for the Dynamics in the Exact Factorization Framework: A Proof-of-Principle Test.
Talotta, Francesco; Agostini, Federica; Ciccotti, Giovanni
J. Phys. Chem. A 124:6764 (2020)
  
5. Spin-Orbit Interactions in Ultrafast Molecular Processes.
Talotta, Francesco; Morisset, Sabine; Rougeau, Nathalie; Lauvergnat, David; Agostini, Federica
Phys. Rev. Lett. 124:033001 (2020)
  
6. Internal Conversion and Intersystem Crossing with the Exact Factorization.
Talotta, Francesco; Morisset, Sabine; Rougeau, Nathalie; Lauvergnat, David; Agostini, Federica
J. Chem. Theory Comput. 16:4833 (2020)
  
7. Different flavors of nonadiabatic molecular dynamics.
Agostini, Federica; Curchod, Basile F. E.
WIREs Comput Mol Sci. 9:e1417 (2019)
  
8. Electron-nuclear entanglement in the time-dependent molecular wavefunction.
Agostini, Federica; Gross, E. K. U.; Curchod, B. F. E.
Comput. Theo. Chem. 1151:99 (2019)
  
9. When the exact factorization meets conical intersections...
Agostini, Federica; Curchod, Basile F. E.
Eur. Phys. J. B 91:141 (2018)
  
10. TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter.
Agostini, Federica; Curchod, Basile F. E.; Vuilleumier, Rodolphe; Tavernelli, Ivano; Gross, E. K. U.
Handbook of Materials Modeling In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham.:1−41 (2018)
  
11. Nuclear quantum effects in electronic (non)adiabatic dynamics.
Agostini, Federica; Tavernelli, Ivano; Ciccotti, Giovanni
Eur. Phys. J. B 91:139 (2018)
  
12. An exact-factorization perspective on quantum-classical approaches to excited-state dynamics.
Agostini, Federica; Tavernelli, Ivano; Ciccotti, Giovanni
Eur. Phys. J. B 91:143 (2018)
  
13. CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects.
Curchod, Basile F.E.; Agostini, Federica; Tavernelli , Ivano
Eur. Phys. J. B 91:168 (2018)
  
14. Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction.
Gossel Graeme H.; Agostini, Federica; Maitra, Neepa T.
J. Chem. Theory Comput. 14:4513 (2018)
  
15. On the Dynamics through a Conical Intersection.
Curchod, Basile F. E.; Agostini, Federica
J. Phys. Chem. Lett. 8:831 (2017)
 
16. Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence.
Min, Seung Kyu; Agostini, Federica; Tavernelli, Ivano; Gross, E. K. U.
J. Phys. Chem. Lett. 8:3048 (2017)
 
17. On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation.
Scherrer, Arne; Agostini, Federica; Sebastiani, Daniel; Gross, E. K. U.; Vuilleumier, Rodolphe
Phys. Rev. X 7:031035 (2017)
  
18. Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods.
Agostini, Federica; Min, Seung Kyu; Abedi, Ali; Gross, E. K. U.
J. Chem. Theory Comput. 12:2127 (2016)
 
19. An exact factorization perspective on quantum interferences in nonadiabatic dynamics.
Curchod, Basile F. E., Agostini, Federica; Gross, E. K. U.
J. Chem. Phys. 145:034103 (2016)
 
20. The adiabatic limit of the exact factorization of the electron-nuclear wave function.
Eich, Florian G.; Agostini, Federica
J. Chem. Phys. 145:054110 (2016)
 
21. Electronic Flux Density beyond the Born−Oppenheimer Approximation.
Schild, Axel; Agostini, Federica; Gross, E. K. U.
J. Phys. Chem. A 120:3316 (2016)
 
22. The exact forces on classical nuclei in non-adiabatic charge transfer.
Agostini, Federica; Abedi, Ali; Suzuki, Yasumitsu; Min, Seung Kyu; Maitra, Neepa T.; Gross, E. K. U.
J. Chem. Phys. 142:084303 (2015)
 
23. Maximum probability domains for the analysis of the microscopic structure of liquids.
Agostini, Federica; Ciccotti, Giovanni; Savin, Andreas; Vuilleumier, Rodolphe
J. Chem. Phys. 142:064117 (2015)
 
24. Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes.
Agostini, Federica; Min, Seung Kyu; Gross, E. K. U.
Ann. Phys. 527:546 (2015)
 
25. Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes.
Min, Seung Kyu; Agostini, Federica; Gross, E. K. U.
Phys. Rev. Lett. 115:073001 (2015)
 
26. Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function.
Scherrer, Arne; Agostini, Federica; Sebastiani, Daniel; Gross, E. K. U.; Vuilleumier, Rodolphe
J. Chem. Phys. 143:074106 (2015)
 
27. Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion.
Abedi, Ali; Agostini, Federica; Gross, E. K. U.
Europhys. Lett. 106:33001 (2014)
 
28. Classical nuclear motion coupled to electronic non-adiabatic transitions.
Agostini, Federica; Abedi, Ali; Gross, E. K. U.
J. Chem. Phys. 141:214101 (2014)
 
29. Dynamical Steps that Bridge Piecewise Adiabatic Shapes in the Exact Time-Dependent Potential Energy Surface.
Abedi, Ali; Agostini, Federica; Suzuki, Yasumitsu; Gross, E. K. U.
Phys. Rev. Lett. 110:263001 (2013)
 
30. Mixed quantum-classical dynamics on the exact time- dependent potential energy surface: a fresh look at non-adiabatic processes.
Agostini, Federica; Abedi, Ali; Suzuki, Yasumitsu; Min, Gross, E. K. U.
Mol. Phys. 11:3625 (2013)
 
31. Infrared spectroscopy and effective modes analysis of the protonated water dimer H+(H2O)2 at room temperature under H/D substitution.
Agostini, Federica ; Vuilleumier, Rodolphe; Ciccotti, Giovanni
J. Chem. Phys. 134:084303 (2011)
 
32. Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis.
Agostini, Federica ; Vuilleumier, Rodolphe; Ciccotti, Giovanni
J. Chem. Phys. 134:084302 (2011)
 
33. Reply to the Comment by V. V. Kisil.
Agostini, Federica; Caprara, Sergio; Ciccotti, Giovanni
Europhys. Lett. 89:50006 (2010)
 
34. Do We Have a Consistent Non-Adiabatic Quantum-Classical Statistical Mechanics?.
Ciccotti, Giovanni; Caprara, Sergio; Agostini, Federica
Energy Transfer Dynamics in Biomaterial Systems, Springer Series in Chemical Physics 93:437 (2009)
 
35. Do we have a consistent non-adiabatic quantum-classical mechanics?.
Agostini, Federica; Caprara, Sergio; Ciccotti, Giovanni
Europhys. Lett. 78:30001 (2007)
 
Autre production : Logiciels, Bases de données
1. EFAC.
Bessone, Hugo; Ibele, Lea-Maria; Marsili, Emanuele; Talotta, Francesco; Lauvergnat, David; Curchod, Basile F. E.; Agostini, Federica
E-CAM Centre of Excellence ( 2019)
 
2. CTMQC.
Agostini, Federica; Min, Seung Kyu; Tavernelli, Ivano; Gossel, Graeme H.
E-CAM Centre of Excellence ( 2018)
 
Action de vulgarisation
1. 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 orale diverse (Séminaire ...)
1. Dynamics of electrons and nuclei in molecules Beyond the Born-Oppenheimer approximation.
Agostini, Federica
Laboratoire de Modélisation et Simulation Multi Echelle, Université Paris-Est Marne-le-Vallée, Marne-la-Vallée, France (Janvier 2020)
2. Dynamics of Electrons and Nuclei in Molecules: Beyond the Born-Oppenheimer Approximation.
Agostini, Federica
Laboratoire de Chimie Théorique, Sorbonne Université, Paris, France (Mai 2019)
3. Excited-state Molecular Dynamics with Trajectories.
Agostini, Federica
CANES Center for Doctoral Training, King’s College London, London, Royaume Uni (Mars 2019)
4. Excited-state Molecular Dynamics: New Answers to Old Questions.
Agostini, Federica
Département de Physique, Université Sapienza, Rome, Italie (Mars 2019)
5. Simulating Photo-activated Phenomena with Trajectories.
Agostini, Federica
Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg, Strasbourg, France (Février 2018)
6. Dynamics through a Conical Intersection.
Agostini, Federica
Département de Physique, Université de Rostock, Rostock, Allemagne (Avril 2017)
7. On the Dynamics through a Conical Intersection.
Agostini, Federica
Hunter College of the City University of New York, New York, New York, USA (Avril 2017)
8. ...
Agostini, Federica
Institut Charles Gerhardt Montpellier, Université de Montpellier, Montpellier, France (Février 2016)
9. ...
Agostini, Federica
Atomistic Simulation Centre, Queen’s University, Belfast, Irlande (Novembre 2015)
10. ...
Agostini, Federica
Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France (Février 2015)
11. ...
Agostini, Federica
Ruhr-Universität Bochum, Theoretical chemistry colloquium, Bochum, Allemagne (Juin 2015)
12. ...
Agostini, Federica
Institut de NanoSciences de Paris, Université Pierre et Marie Curie, Paris, France (Octobre 2015)
13. ...
Agostini, Federica
Max-Planck-Institut für Biophysikalische Chemie, Göttingen, Allemagne (Novembre 2014)
14. ...
Agostini, Federica
Center for the free electron laser science, CFEL Theory seminar, Hambourg, Allemagne (Octobre 2014)
15. ...
Agostini, Federica
Département de Physique, Friedrich-Alexander Universität, Erlangen, Allemagne (Juin 2014)
16. ...
Agostini, Federica
Graduate center of the City University of New York, New York, New York, USA (Mai 2014)
17. ...
Agostini, Federica
Peter Grünberg Institut, Jülich Forschungszentrum, Jülich, Allemagne (Février 2014)
Conférence invitée dans congrès
1. TBA.
Agostini, Federica
Pacifichem 2021, Honolulu, Hawaii, USA (Décembre 2021)
2. TBA.
Agostini, Federica
Theories of Molecular Processes and Spectra based on the Quantum-Classical Synergy, Bordeaux, France (Novembre 2021)
3. Dynamics of electrons and nuclei in molecules Beyond the Born-Oppenheimer approximation.
Agostini, Federica
Conférence du GDR NBODY, Lille, France (Janvier 2020)
4. Excited-state Dynamics with Trajectories.
Agostini, Federica
ACS Spring 2019 Meeting, Orlando, Floride, USA (Avri 2019)
5. Excited-state dynamics with trajectories.
Agostini, Federica
ECAM - ESDW on Quantum dynamics, Durham, Royaume Uni (Juillet 2019)
6. Excited-state Dynamics with Trajectories.
Agostini, Federica
Mathematical questions of molecular quantum dynamics, Paris, France (Septembre 2019)
7. Exact factorization of the electron-nuclear wavefunction: The quantum-classical perspective.
Agostini, Federica
The exact factorization for electrons, nuclei, and photons, Jérusalem, Israël (Mai 2019)
8. Position-dependent mass.
Agostini, Federica
The exact factorization for electrons, nuclei, and photons, Jérusalem, Israël (Mai 2019)
9. Trajectory-based approaches to excited-state dynamics.
Agostini, Federica
Multiscale dynamics in molecular systems, Les Houches, France (Août 2019)
10. Dynamics of electrons and nuclei in molecules Beyond the Born-Oppenheimer approximation.
Agostini, Federica
ECAM State-of-the-art workshop Recent developments in quantum dynamics, Lyon, France (Juin 2019)
11. Dynamics of Electrons and Nuclei in Molecules: Beyond the Born-Oppenheimer Approximation.
Agostini, Federica
Density functionals: From atomic systems to nuclear systems, Lyon, France (Juin 2019)
12. Excited-State Molecular Dynamics.
Agostini, Federica
Mathematical methods in quantum molecular dynamics, Oberwolfach, Allemagne (Avril 2019)
13. Collision of O(3P) with ethylene: A dynamical study of intersystem crossings.
Agostini, Federica
Journée PALM, Saclay, France (Février 2019)
14. Trajectory-based approaches to excited-state dynamics.
Agostini, Federica
From quantum to classical molecular dynamics, Saclay, France (Mai 2019)
15. Excited-State Dynamics with Trajectories.
Agostini, Federica
Nonadiabatica 2018, Jérusalem, Israël (Mars 2018)
16. Dynamics of electrons and nuclei in molecules: Beyond the Born-Oppenheimer approximation.
Agostini, Federica
Anharmonicity in Medium-Sized Molecules and Clusters, Budapest, Hongrie (Avril 2018)
17. On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation.
Agostini, Federica
Equal quantum mechanical treatment of electrons and atomic nuclei in molecular systems, Budapest, Hongrie (Avril 2018)
18. Excited-state Dynamics with Trajectories.
Agostini, Federica
Theory Days on Electronic Correlations Out of Equilibrium, Toulouse, France (Novembre 2018)
19. Excited-State Dynamics with Trajectories.
Agostini, Federica
Numerical approaches for ultrafast electron-nuclear dynamics, Orsay, France (Janvier 2018)
20. Dynamics of Electrons and Nuclei in Molecules: Beyond the Born-Oppenheimer Approximation.
Agostini, Federica
Conférence plénière du GDR UP, Paris, France (Décembre 2018)
21. On the dynamics through conical intersections.
Agostini, Federica
Journée CPPS 2017, Evry, France (Septembre 2017)
22. Quantum-classical methods for excited-state dynamics.
Agostini, Federica
E-CAM Software development workshop, Dublin, Irlande (Juillet 2017)
23. Quantum-Classical Dynamics for Electronic Non-Adiabatic Processes: An exact-factorization approach.
Agostini, Federica
5th Molcas Developers Workshop, Jérusalem, Israël (Février 2017)
24. Coupled electron-nuclear dynamics in non-adiabatic processes.
Agostini, Federica
7th Time-Dependent Density-Functional Theory: Prospects and Applications, Benasque, Espagne (Septembre 2016)
25. Quantum-classical approaches to electronic non-adiabatic processes.
Agostini, Federica
Path Integral Quantum Mechanics: Theory, Simulation and Application, Lausanne, Suisse (Juin 2016)
26. A quantum-classical approach to electronic non-adiabatic processes.
Agostini, Federica
Workshop Allemand-Japonais sur “Technologies Moléculaires”, Berlin, Allemagne (Mars 2016)
27. Quantum-classical approaches to electronic non-adiabatic processes.
Agostini, Federica
Computation of quantum systems in cold-matter physics and chemistry, Toronto, Canada (Février 2016)
28. Coupled electron-nuclear dynamics in non-adiabatic processes.
Agostini, Federica
18th Workshop on computational physics and materials science: Total energy and force methods, Luxembourg, Luxembourg (Janvier 2016)
29. Electron-nuclear correlation: A time-dependent perspective.
Agostini, Federica
Conference on computational physics 2015, Guwahati, Inde (Décembre 2015)
30. Applications of the exact factorization of the electron-nuclear wave function.
Agostini, Federica
Excited states: Electronic structure theory and dynamics, Telluride, Colorado, Etats-Unis (Juillet 2015)
31. Quantum-classical dynamics from the exact factorization.
Agostini, Federica
Quantum dynamics methods: Benchmarks and state of the art, Lausanne, Suisse (Juin 2015)
32. Maximum probability domains for the analysis of the microscopic structure of liquids.
Agostini, Federica
Discussion meeting on maximum probability domains, Paris, France (Mai 2015)
33. Quantum-classical modelling of transfer processes in molecular systems via the exact factorization of the electron- nuclear density matrix.
Agostini, Federica
Max-Planck Research Group Leader evaluation symposium, Berlin, Allemagne (Février 2015)
34. Evolving classical nuclei on a single time-dependent potential energy in electronic non-adiabatic processes.
Agostini, Federica
The exact factorization approach to non-adiabatic dynamics and its connections to other methods, New York, USA (Octobre 2014)
35. Exact time-dependent potential energy surface in non-adiabatic processes.
Agostini, Federica
Quantum and classical complexity: From atoms to biosystems, Bad Homburg, Allemagne (Mai 2014)
36. Introductory talk of the session “Coupled electron-ion dynamics”.
Agostini, Federica
Gordon research conference on Time-Dependent Density Functional Theory, Biddeford, Maine, USA (Août 2013)
37. Exact factorization of the electron-nuclear wave function: A mixed quantum-classical study.
Agostini, Federica
5th Time-Dependent Density Functional Theory: Prospects and applications, Benasque, Espagne (Janvier 2012)
Organisation de formations, d'écoles thématiques...
1. Multi-scale dynamics in molecular systems.
Agostini, Federica; Calvo, Florent; Changenet, Pascale; Falvo, Cyril; Lépine, Franck; Pino, Thomas; Poisson, Lionel
Physics School, Les Houches, France (Août 2019)
Organisation de colloque
1. Comité scientifique.
Agostini, Federica; Akimov, Alexey; Barbatti, Mario; Dupuis, Michel; Jain, Amber; Levine, Ben; Kilin, Dmitri; Long, Run; Prezhdo, Oleg; Rego, Luis; Sanyal, Biplab; Sun, Xiang; Tretiak, Sergei; Wang, Linjun; Zhao, Jin; Zhugayevych, Andriy
Virtual International Seminar on Theoretical Advancements, Webinars (à partir de septembre 2020)
 
2. Comité d'organisation.
Agostini, Federica; Curchod, Basile F. E.; Worth, Graham
E-CAM Workshop: Extended Software Development Workshop on Quantum Dynamics, Durham, Royaume Uni (Juillet 2019)
3. Comité d'organisation.
Agostini, Federica; Curchod, Basile F. E.; Lauvergnat, David; Seitsonen, Ari P.
E-CAM Workshop: Extended Software Development Workshop on Quantum Dynamics, Saclay, France (Juin 2018)
4. Comité d'Organisation.
Agostini, Federica ; Coker, David; Kelly, Aaron; Lauvergnat, David
Seeking synergy between dynamics and statistics for non-equilibrium quantum processes, ENS Paris (6-9 juin 2017, CECAM Workshop 2017)
5. Comité d'organisation.
Agostini, Federica; Coker, David; Kelly, Aaron; Lauvergnat, David
CECAM Workshop: Seeking synergy between dynamics and statistics for non-equilibrium quantum processes, Paris, France (Juin 2017)
6. Comité d'organisation.
Agostini, Federica; Bonella, Sara; Vanicek, Jiri; Worth, Graham
CECAM Workshop: Molecular dynamics methods: Benchmarks and State of the Art, Lausanne, Suisse (Juin 2015)
Prix ou Distinction
1. Jeune Chercheur.
Agostini, Federica
Fédération de Chimie Physique de Paris-Saclay ( 2019)

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