Search - Université Paris-Saclay Access content directly

Filter your results

10 Results
Author: personID (integer) : 783817
Image document

Quantum dynamics with curvilinear coordinates: models and kinetic energy operator

Emanuele Marsili , Federica Agostini , André Nauts , David Lauvergnat
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2022, 380 (2223), ⟨10.1098/rsta.2020.0388⟩
Journal articles hal-03799423v1

Dynamics of Electrons and Nuclei in Molecules: Beyond the Born-Oppenheimer Approximation

Federica Agostini
Conférence plénière du GDR UP, 2018, Paris, France
Conference papers hal-04130669v1
Image document

Electronic Structure and Excited States of the Collision Reaction O(3P) + C2H4 : A multiconfigurational Perspective

Francesco Talotta , Sabine Morisset , Nathalie Rougeau , David Lauvergnat , Federica Agostini
Journal of Physical Chemistry A, 2021, 125 (28), pp.6075-6088. ⟨10.1021/acs.jpca.1c02923⟩
Journal articles hal-03365881v1
Image document

Relaxation dynamics through a conical intersection: Quantum and quantum–classical studies

Carlotta Pieroni , Emanuele Marsili , David Lauvergnat , Federica Agostini
Journal of Chemical Physics, 2021, 154 (3), pp.034104. ⟨10.1063/5.0036726⟩
Journal articles hal-03365864v1
Image document

Spin-Orbit Interactions in Ultrafast Molecular Processes

Francesco Talotta , Sabine Morisset , Nathalie Rougeau , D. Lauvergnat , Federica Agostini
Physical Review Letters, 2020, 124 (3), ⟨10.1103/PhysRevLett.124.033001⟩
Journal articles hal-02994955v1
Image document

Quantum and Quantum-Classical Studies of the Photoisomerization of a Retinal Chromophore Model

Emanuele Marsili , Massimo Olivucci , D. Lauvergnat , Federica Agostini
Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6032-6048. ⟨10.1021/acs.jctc.0c00679⟩
Journal articles hal-02994954v1
Image document

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

Jessica Bowles , Sascha Jähnigen , Rodolphe Vuilleumier , Florent Calvo , Carine Clavaguéra , et al.
Journal of Chemical Physics, 2023, 158, pp.094305. ⟨10.1063/5.0135608⟩
Journal articles hal-04055173v1

Exact Factorization Adventures: A Promising Approach for Non-bound States

Evaristo Villaseco Arribas , Federica Agostini , Neepa T. Maitra
2022
Preprints, Working Papers, ... hal-03677181v1
Image document

On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

Arne Scherrer , Federica Agostini , Daniel Sebastiani , E. k. u. Gross , Rodolphe Vuilleumier
Physical Review X, 2017, 7 (3), pp.031035. ⟨10.1103/PhysRevX.7.031035⟩
Journal articles hal-01585233v1
Image document

Internal Conversion and Intersystem Crossing with the Exact Factorization

Francesco Talotta , Sabine Morisset , Nathalie Rougeau , D. Lauvergnat , Federica Agostini
Journal of Chemical Theory and Computation, 2020, 16 (8), pp.4833-4848. ⟨10.1021/acs.jctc.0c00493⟩
Journal articles hal-02994957v1