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Theoretical and Computational Chemistry

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Lea Ibele

5 results in Authors: Lea Ibele

Theoretical and Computational Chemistry

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

318

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Theoretical and Computational Chemistry

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

188

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Theoretical and Computational Chemistry

Ab Initio Multiple Spawning nonadiabatic dynamics with different CASPT2 flavors: A fully open-source PySpawn/OpenMolcas interface

Lea Ibele, Arshad Memhood, Benjamin G. Levine, Davide Avagliano

Version 1 posted 02 July 2024

299

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1

Citations

Theoretical and Computational Chemistry

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

66

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Theoretical and Computational Chemistry

Simulations of photoinduced processes with the exact factorization: State of the art and perspectives

Lea Maria Ibele, Eduarda Sangiogo Gil, Evaristo Villaseco Arribas, Federica Agostini

Version 1 posted 24 June 2024

172

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