Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems P Gkeka, G Stoltz, A Barati Farimani, Z Belkacemi, M Ceriotti, JD Chodera, ...
Journal of chemical theory and computation 16 (8), 4757-4775, 2020
189 2020 Large scale molecular dynamics simulation of self-assembly processes in short and long chain cationic surfactants JB Maillet, V Lachet, PV Coveney
Physical Chemistry Chemical Physics 1 (23), 5277-5290, 1999
187 1999 Uniaxial Hugoniostat: A method for atomistic simulations of shocked materials JB Maillet, M Mareschal, L Soulard, R Ravelo, PS Lomdahl, TC Germann, ...
Physical Review E 63 (1), 016121, 2000
152 2000 Atomistic mechanism for hot spot initiation BL Holian, TC Germann, JB Maillet, CT White
Physical review letters 89 (28), 285501, 2002
140 2002 From molecular clusters to bulk matter. I. Structure and thermodynamics of small JB Maillet, A Boutin, S Buttefey, F Calvo, AH Fuchs
The Journal of chemical physics 109 (1), 329-337, 1998
84 1998 First-principles calculation of the melting curve and Hugoniot of tin S Bernard, JB Maillet
Physical Review B 66 (1), 012103, 2002
63 2002 Phase diagrams and isotopic effects of normal and deuterated water studied via x-ray diffraction up to 4.5 GPa and 500 K G Weck, J Eggert, P Loubeyre, N Desbiens, E Bourasseau, JB Maillet, ...
Physical Review B—Condensed Matter and Materials Physics 80 (18), 180202, 2009
58 2009 Towards better efficiency of interatomic linear machine learning potentials AM Goryaeva, JB Maillet, MC Marinica
Computational Materials Science 166, 200-209, 2019
57 2019 Microscopic approaches to liquid nitromethane detonation properties A Hervouët, N Desbiens, E Bourasseau, JB Maillet
The Journal of Physical Chemistry B 112 (16), 5070-5078, 2008
48 2008 Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores AM Goryaeva, C Lapointe, C Dai, J Dérès, JB Maillet, MC Marinica
Nature communications 11 (1), 4691, 2020
47 2020 Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive JB Maillet, E Bourasseau, N Desbiens, G Vallverdu, G Stoltz
Europhysics Letters 96 (6), 68007, 2011
47 2011 Irreversible deformation mechanisms for 1, 3, 5-triamino-2, 4, 6-trinitrobenzene single crystal through molecular dynamics simulations P Lafourcade, C Denoual, JB Maillet
The Journal of Physical Chemistry C 122 (26), 14954-14964, 2018
46 2018 Permutation-invariant distance between atomic configurations G Ferré, JB Maillet, G Stoltz
The Journal of chemical physics 143 (10), 2015
46 2015 Molecular simulations of Hugoniots of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state E Bourasseau, V Dubois, N Desbiens, JB Maillet
The Journal of chemical physics 127 (8), 2007
45 2007 Characteristics of energy exchange between inter-and intramolecular degrees of freedom in crystalline 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) with implications for … MP Kroonblawd, TD Sewell, JB Maillet
The Journal of Chemical Physics 144 (6), 2016
42 2016 A reduced model for shock and detonation waves. II. The reactive case JB Maillet, L Soulard, G Stoltz
Europhysics Letters 78 (6), 68001, 2007
40 2007 From molecular clusters to bulk matter. II. Crossover from icosahedral to crystalline structures in JB Maillet, A Boutin, AH Fuchs
The Journal of chemical physics 111 (5), 2095-2102, 1999
40 1999 Lattice-gas simulations of ternary amphiphilic fluid flow in porous media PV Coveney, JB Maillet, JL Wilson, PW Fowler, O Al-Mushadani, ...
International Journal of Modern Physics C 9 (08), 1479-1490, 1998
38 1998 Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics S Nikolov, MA Wood, A Cangi, JB Maillet, MC Marinica, AP Thompson, ...
npj Computational Materials 7 (1), 153, 2021
36 2021 Thermodynamic Behavior of the CO2 + NO2 /N2 O4 Mixture: A Monte Carlo Simulation Study E Bourasseau, V Lachet, N Desbiens, JB Maillet, JM Teuler, P Ungerer
The Journal of Physical Chemistry B 112 (49), 15783-15792, 2008
36 2008 
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