Zero-point energy leakage in quantum thermal bath molecular dynamics simulations F Brieuc, Y Bronstein, H Dammak, P Depondt, F Finocchi, M Hayoun
Journal of chemical theory and computation 12 (12), 5688-5697, 2016
60 2016 Quantum thermal bath for path integral molecular dynamics simulation F Brieuc, H Dammak, M Hayoun
Journal of Chemical Theory and Computation 12 (3), 1351-1359, 2016
38 2016 Converged colored noise path integral molecular dynamics study of the Zundel cation down to ultralow temperatures at coupled cluster accuracy C Schran, F Brieuc, D Marx
Journal of chemical theory and computation 14 (10), 5068-5078, 2018
29 2018 Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer C Schran, F Brieuc, D Marx
The Journal of Chemical Physics 154 (5), 2021
23 2021 Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective F Brieuc, C Schran, F Uhl, H Forbert, D Marx
The Journal of Chemical Physics 152 (21), 2020
21 2020 Infrared spectra at coupled cluster accuracy from neural network representations R Beckmann, F Brieuc, C Schran, D Marx
Journal of Chemical Theory and Computation 18 (9), 5492-5501, 2022
16 2022 Proton diffusion mechanisms in the double perovskite cathode material GdBaCo2O5. 5: A molecular dynamics study F Brieuc, G Dezanneau, M Hayoun, H Dammak
Solid State Ionics 309, 187-191, 2017
12 2017 State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peak HR Larsson, M Schröder, R Beckmann, F Brieuc, C Schran, D Marx, ...
Chemical Science 13 (37), 11119-11125, 2022
10 2022 Deciphering high-order structural correlations within fluxional molecules from classical and quantum configurational entropy R Topolnicki, F Brieuc, C Schran, D Marx
Journal of Chemical Theory and Computation 16 (11), 6785-6794, 2020
6 2020 Isotope effect on hydrogen bond symmetrization in hydrogen and deuterium fluoride crystals by molecular dynamics simulation H Dammak, F Brieuc, G Geneste, M Torrent, M Hayoun
Physical Chemistry Chemical Physics 21 (6), 3211-3217, 2019
5 2019 Onset of rotational decoupling for a molecular ion solvated in helium: From tags to rings and shells JA Davies, C Schran, F Brieuc, D Marx, AM Ellis
Physical Review Letters 130 (8), 083001, 2023
4 2023 Nuclear quantum effects in molecular dynamics simulations H Dammak, M Hayoun, F Brieuc, G Geneste
Journal of Physics: Conference Series 1136 (1), 012014, 2018
4 2018 Neural network interaction potentials for para-hydrogen with flexible molecules L Durán Caballero, C Schran, F Brieuc, D Marx
The Journal of Chemical Physics 157 (7), 2022
3 2022 Manifestations of local supersolidity of around a charged molecular impurity F Brieuc, C Schran, D Marx
Physical Review Research 5 (4), 043083, 2023
1 2023 Quantum nuclear delocalization and its rovibrational fingerprints I Simkó, C Schran, F Brieuc, C Fábri, O Asvany, S Schlemmer, D Marx, ...
Angewandte Chemie International Edition 62 (41), e202306744, 2023
1 2023 Modelling and simulation of quantum effects in molecular dynamics: application to the study of proton conduction F Brieuc
CentraleSupélec, 2016
1 2016 Ab initio investigation of two temperature warm dense gold V Recoules, M Torrent, F Brieuc
APS March Meeting Abstracts 2022, M24. 010, 2022
2022 Extrapolation in an implicit many-body expansion: Protonated water neural network potential applied to the extended Zundel cation C Schran, F Brieuc, D Marx
arXiv e-prints, arXiv: 2010.15177, 2020
2020 Modélisation et simulation des effets quantiques en dynamique moléculaire: application à l'étude de la conduction protonique F Brieuc
Université Paris-Saclay (ComUE), 2016
2016 Supporting information for:" State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peak HR Larsson, M Schröder, R Beckmann, F Brieuc, C Schran, D Marx, ...