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Thomas Plé
Thomas Plé
Sorbonne Université
Verified email at sorbonne-universite.fr
Title
Cited by
Cited by
Year
The fluctuation–dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations
E Mangaud, S Huppert, T Plé, P Depondt, S Bonella, F Finocchi
Journal of chemical theory and computation 15 (5), 2863-2880, 2019
362019
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
TJ Inizan, T Plé, O Adjoua, P Ren, H Gökcan, O Isayev, L Lagardère, ...
Chemical Science 14 (20), 5438-5452, 2023
252023
Nuclear quantum effects in liquid water at near classical computational cost using the adaptive quantum thermal bath
N Mauger, T Plé, L Lagardère, S Bonella, E Mangaud, JP Piquemal, ...
The Journal of Physical Chemistry Letters 12 (34), 8285-8291, 2021
242021
Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling
T Plé, S Huppert, F Finocchi, P Depondt, S Bonella
The Journal of Chemical Physics 155 (10), 2021
232021
Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects
T Plé, L Lagardère, JP Piquemal
Chemical Science 14 (44), 12554-12569, 2023
182023
Routine molecular dynamics simulations including nuclear quantum effects: From force fields to machine learning potentials
T Plé, N Mauger, O Adjoua, TJ Inizan, L Lagardère, S Huppert, ...
Journal of Chemical Theory and Computation 19 (5), 1432-1445, 2023
162023
Simulation of nuclear quantum effects in condensed matter systems via quantum baths
S Huppert, T Plé, S Bonella, P Depondt, F Finocchi
Applied Sciences 12 (9), 4756, 2022
162022
Sampling the thermal Wigner density via a generalized Langevin dynamics
T Plé, S Huppert, F Finocchi, P Depondt, S Bonella
The Journal of chemical physics 151 (11), 2019
152019
Improving condensed-phase water dynamics with explicit nuclear quantum effects: The polarizable Q-AMOEBA force field
N Mauger, T Plé, L Lagardère, S Huppert, JP Piquemal
The Journal of Physical Chemistry B 126 (43), 8813-8826, 2022
102022
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
T Plé, O Adjoua, L Lagardère, JP Piquemal
arXiv preprint arXiv:2405.01491, 2024
32024
Nuclear Quantum Dynamics: exploration and comparison of trajectory-based methods
T Plé
Sorbonne Université, 2020
32020
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
G Chen, T Jaffrelot Inizan, T Plé, L Lagardere, JP Piquemal, Y Maday
Journal of Chemical Theory and Computation 20 (13), 5558-5569, 2024
12024
Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate
N Avallone, S Huppert, P Depondt, L Andriambariarijaona, F Datchi, ...
Physical Review Letters 133 (10), 106102, 2024
2024
A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework
S Kvedaravičiūtė, A Antalík, O Adjoua, T Plé, L Lagardere, ...
2024
Anharmonic spectroscopic features in quasiclassical dynamics: the importance of the quantum initial conditions
T Ple, S Huppert, F Finocchi, P Depondt, S Bonella
APS March Meeting Abstracts 2021, Y18. 010, 2021
2021
Référentiel des projets ANR: import des projets PIA gérés par l'Agence (Idex, labex) de 2011 à 2017 (25/06/2019)
E Mangaud, S Huppert, T Plé, P Depondt, S Bonella
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