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Fabien Brieuc
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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
592016
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
372016
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
292018
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
222021
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
212020
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
162022
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
112017
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
82022
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
62020
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
52019
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
42023
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
32022
Nuclear quantum effects in molecular dynamics simulations
H Dammak, M Hayoun, F Brieuc, G Geneste
Journal of Physics: Conference Series 1136 (1), 012014, 2018
32018
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
12023
Modelling and simulation of quantum effects in molecular dynamics: application to the study of proton conduction
F Brieuc
CentraleSupélec, 2016
12016
Manifestations of local supersolidity of around a charged molecular impurity
F Brieuc, C Schran, D Marx
Physical Review Research 5 (4), 043083, 2023
2023
Quantum Nuclear Delocalization and its Rovibrational Fingerprints
C Schran, F Brieuc, I Simkó, C Fábri, O Asvany, S Schlemmer, D Marx, ...
2023
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 ŕ l'étude de la conduction protonique
F Brieuc
Université Paris-Saclay (ComUE), 2016
2016
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Articles 1–20