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12 results in Authors: Federica Agostini

Theoretical and Computational Chemistry

Working Paper

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

Eduarda Sangiogo Gil, David Lauvergnat, Federica Agostini

Version 2 posted 21 June 2024

279

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Theoretical and Computational Chemistry

Working Paper

Exact-factorization study of the photochemistry of phenol

Audrey Pollien, Evaristo Villaseco Arribas, David Lauvergnat, Federica Agostini

Version 1 posted 08 March 2024

157

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Theoretical and Computational Chemistry

Working Paper

Investigating the photodynamics of trans-azobenzene with coupled trajectories

Carlotta Pieroni, Eduarda Sangiogo Gil, Lea-Maria Ibele, Maurizio Persico, Giovanni Granucci, Federica Agostini

Version 1 posted 11 September 2023

175

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Physical Chemistry

Working Paper

Electronic vector potential from the exact factorization of a complex wavefunction

Sara Giarrusso, Paola Gori-Giorgi, Federica Agostini

Version 1 posted 06 February 2024

286

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Theoretical and Computational Chemistry

Working Paper

Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics

Evaristo Villaseco Arribas, Lea M. Ibele, David Lauvergnat, Neepa T. Maitra, Federica Agostini

Version 2 posted 06 February 2024

296

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Evaristo Villaseco Arribas, Neepa Maitra, Federica Agostini

Version 1 posted 31 October 2023

305

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Theoretical and Computational Chemistry

Working Paper

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

Jessica Bowles, Sascha Jähnigen, Federica Agostini, Rodolphe Vuilleumier, Anne Zehnacker, Florent Calvo, Carine Clavaguera

Version 2 posted 21 December 2023

290

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Theoretical and Computational Chemistry

Working Paper

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

Ari Pereira, Joachim Knapik, Ahai Chen, David Lauvergnat, Federica Agostini

Version 2 posted 06 February 2024

278

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Physical Chemistry

Working Paper

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

Jessica Bowles, Sascha Jähnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguéra, Federica Agostini

Version 2 posted 06 February 2024

238

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Theoretical and Computational Chemistry

Working Paper

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories

Francesco Talotta, David Lauvergnat, Federica Agostini

Version 1 posted 01 March 2022

195

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12 results in Federica Agostini in Authors: Federica Agostini

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

Exact-factorization study of the photochemistry of phenol

Investigating the photodynamics of trans-azobenzene with coupled trajectories

Electronic vector potential from the exact factorization of a complex wavefunction

Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories

12 results in Authors: Federica Agostini