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Lucien Dupuy
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Exact-factorization-based surface hopping without velocity adjustment
L Dupuy, A Rikus, NT Maitra
The Journal of Physical Chemistry Letters 15 (10), 2643-2649, 2024
132024
Adiabatic and nonadiabatic dynamics with interacting quantum trajectories
L Dupuy, F Talotta, F Agostini, D Lauvergnat, B Poirier, Y Scribano
Journal of Chemical Theory and Computation 18 (11), 6447-6462, 2022
92022
Direct and accurate calculation of dwell times and time delays using quantum trajectories
L Dupuy, G Parlant, B Poirier, Y Scribano
Physics Letters A 456, 128548, 2022
82022
Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering
L Dupuy, D Lauvergnat, Y Scribano
Chemical Physics Letters 787, 139241, 2022
42022
Coping with the node problem in resonant scattering simulations using quantum trajectories: an efficient and accurate combined analytical-numerical scheme
L Dupuy, Y Scribano
The European Physical Journal Special Topics 232 (12), 1871-1883, 2023
12023
Making sense of transmission resonances and Smith lifetimes in one-dimensional scattering: The extended phase space quantum trajectory picture
L Dupuy, G Parlant, B Poirier, Y Scribano
Chemical Physics 572, 111952, 2023
12023
Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings
L Dupuy, NT Maitra
The Journal of Chemical Physics 161 (13), 2024
2024
Contributions à la modélisation théorique et numérique de l’effet tunnel dans des systèmes complexes et application à la réactivité chimique
L Dupuy
Université de Montpellier, 2022
2022
Contribution de l’effet tunnel à la réactivité chimique: une approche par trajectoire quantique
L Dupuy, Y Scribano
Rencontres des Chimistes Théoriciens Francophones (RCTF 2022), 2022
2022
Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian of reactive scattering
Y Scribano, L Dupuy, D Lauvergnat
Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy …, 2022
2022
Resonant Tunneling in Chemistry from Quantum Trajectory Base Method
L Dupuy, Y Scribano, G Parlant, B Poirier
XXth International Workshop on Quantum Atomic and Molecular Tunneling …, 2022
2022
Hybrid quantum-classical trajectories method for multidimensional reactive scattering
L Dupuy, Y Scribano
Réunion annuelle 2021 du GDR THEMS, 2021
2021
Quantum mechanical calculations of cumulative reaction probabilities using an efficient Smolyak scheme
L Dupuy, Y Scribano, D Lauvergnat
Réunion annuelle du GDR ThéMS, 2020
2020
Quantum Dynamics with Trajectories: One-Dimensional Scattering Problems
L Dupuy, Y Scribano
Algorithmes en dynamique quantique moléculaire Algorithms in Quantum …, 2020
2020
Sparse grid methods for high dimensional quantum molecular dynamics with large amplitude motions
Y Scribano, D Lauvergnat, L Dupuy
Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy …, 2019
2019
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