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Emeric Bourasseau
Emeric Bourasseau
Verified email at cea.fr
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New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties
E Bourasseau, M Haboudou, A Boutin, AH Fuchs, P Ungerer
The Journal of chemical physics 118 (7), 3020-3034, 2003
1732003
Prediction of equilibrium properties of cyclic alkanes by Monte Carlo simulation new anisotropic united atoms intermolecular potential new transfer bias method
E Bourasseau, P Ungerer, A Boutin
The Journal of Physical Chemistry B 106 (21), 5483-5491, 2002
1062002
Monte Carlo simulation of branched alkanes and long chain n-alkanes with anisotropic united atoms intermolecular potential
E Bourasseau, P Ungerer, A Boutin, AH Fuchs
molecular simulation 28 (4), 317-336, 2002
872002
Extension of the anisotropic united atoms intermolecular potential to amines, amides and alkanols: Application to the problems of the 2004 Fluid Simulation Challenge
Y Boutard, P Ungerer, JM Teuler, MG Ahunbay, SF Sabater, ...
Fluid phase equilibria 236 (1-2), 25-41, 2005
712005
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 80 (18), 180202, 2009
572009
Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods
G Clavier, N Desbiens, E Bourasseau, V Lachet, N Brusselle-Dupend, ...
Molecular Simulation 43 (17), 1413-1422, 2017
522017
Application of Gibbs ensemble and NPT Monte Carlo simulation to the development of improved processes for H2S-rich gases
P Ungerer, A Wender, G Demoulin, É Bourasseau, P Mougin
Molecular Simulation 30 (10), 631-648, 2004
512004
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
482011
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
472008
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
462007
Equilibrium and transport properties of CO2+ N2O and CO2+ NO mixtures: Molecular simulation and equation of state modelling study
V Lachet, B Creton, T De Bruin, E Bourasseau, N Desbiens, ...
Fluid phase equilibria 322, 66-78, 2012
392012
Anisotropic united-atoms (AUA) potential for alcohols
J Pérez-Pellitero, E Bourasseau, I Demachy, J Ridard, P Ungerer, ...
The Journal of Physical Chemistry B 112 (32), 9853-9863, 2008
362008
Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations
E Bourasseau, AA Homman, O Durand, A Ghoufi, P Malfreyt
The european physical journal B 86, 1-8, 2013
332013
Thermodynamic Behavior of the CO2 + NO2/N2O4 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
322008
Surface tension of spherical drops from surface of tension
AA Homman, E Bourasseau, G Stoltz, P Malfreyt, L Strafella, A Ghoufi
The Journal of chemical physics 140 (3), 2014
312014
Calculation of a solid/liquid surface tension: A methodological study
T Dreher, C Lemarchand, L Soulard, E Bourasseau, P Malfreyt, N Pineau
The Journal of Chemical Physics 148 (3), 2018
292018
Study of thermodynamic properties of U1-yPuyO2 MOX fuel using classical molecular Monte Carlo simulations
C Takoukam-Takoundjou, E Bourasseau, V Lachet
Journal of Nuclear Materials 534, 152125, 2020
282020
Calculation of the interfacial tension of the graphene-water interaction by molecular simulations
T Dreher, C Lemarchand, N Pineau, E Bourasseau, A Ghoufi, P Malfreyt
The Journal of chemical physics 150 (1), 2019
282019
Microscopic calculations of Hugoniot curves of neat triaminotrinitrobenzene (TATB) and of its detonation products
E Bourasseau, JB Maillet, N Desbiens, G Stoltz
The Journal of Physical Chemistry A 115 (39), 10729-10737, 2011
242011
Molecular dynamics simulations of nanocarbons at high pressure and temperature
G Chevrot, E Bourasseau, N Pineau, JB Maillet
Carbon 47 (15), 3392-3402, 2009
232009
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