| 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 | 35 | 2019 |
| 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 | 24 | 2021 |
| 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 | 24 | 2021 |
| 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 | 21 | 2023 |
| 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 | 14 | 2023 |
| 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 | 12 | 2019 |
| 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 | 11 | 2022 |
| 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 | 10 | 2023 |
| 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 | 9 | 2022 |
| Nuclear Quantum Dynamics: exploration and comparison of trajectory-based methods T Plé Sorbonne université, 2020 | 3 | 2020 |
| Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach G Chen, TJ Inizan, T Plé, L Lagardere, JP Piquemal, Y Maday | 1 | 2023 |
| 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 | | 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 | | |
Sara BonellaDeputy Director, Centre Europeen de Calcul Atomique et Moleculaire EPF-LausanneVerified email at epfl.ch
