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Theoretical and Computational Chemistry

Working Paper

Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models

Peter Schürger, Lea Ibele, David Lauvergnat, Federica Agostini

Version 1 posted 12 December 2024

121

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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

352

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Theoretical and Computational Chemistry

Working Paper

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories

Lucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano

Version 2 posted 06 February 2024

385

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Physical Chemistry

Working Paper

On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction

Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod

Version 4 posted 06 March 2025

268

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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

214

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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

351

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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

333

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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

198

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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

411

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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

375

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14 results in Federica Agostini in Authors: Federica Agostini

Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models

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

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories

On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction

Investigating the photodynamics of trans-azobenzene with coupled trajectories

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

Electronic vector potential from the exact factorization of a complex wavefunction

Exact-factorization study of the photochemistry of phenol

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

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

14 results in Authors: Federica Agostini