Optimization of the anisotropic united atoms intermolecular potential for n -alkanes P Ungerer, C Beauvais, J Delhommelle, A Boutin, B Rousseau, AH Fuchs
The Journal of Chemical Physics 112 (12), 5499-5510, 2000
344 2000 Flash point and cetane number predictions for fuel compounds using quantitative structure property relationship (QSPR) methods DA Saldana, L Starck, P Mougin, B Rousseau, L Pidol, N Jeuland, ...
Energy & Fuels 25 (9), 3900-3908, 2011
158 2011 A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes C Nieto-Draghi, G Fayet, B Creton, X Rozanska, P Rotureau, ...
Chemical reviews 115 (24), 13093-13164, 2015
149 2015 Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions P Ungerer, C Nieto-Draghi, B Rousseau, G Ahunbay, V Lachet
Journal of Molecular Liquids 134 (1-3), 71-89, 2007
149 2007 Soret and mass diffusion measurements and molecular dynamics simulations of n -pentane–n -decane mixtures A Perronace, C Leppla, F Leroy, B Rousseau, S Wiegand
The Journal of chemical physics 116 (9), 3718-3729, 2002
132 2002 Molecular simulations of the -alkane liquid-vapor interface: Interfacial properties and their long range corrections C Ibergay, A Ghoufi, F Goujon, P Ungerer, A Boutin, B Rousseau, ...
Physical Review E 75 (5), 051602, 2007
125 2007 Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: A comparison between rigid and flexible frameworks F Leroy, B Rousseau, AH Fuchs
Physical Chemistry Chemical Physics 6 (4), 775-783, 2004
124 2004 Prediction of density and viscosity of biofuel compounds using machine learning methods DA Saldana, L Starck, P Mougin, B Rousseau, N Ferrando, B Creton
Energy & fuels 26 (4), 2416-2426, 2012
113 2012 Microscopic interpretation of a pure chemical contribution to the Soret effect PA Artola, B Rousseau
Physical review letters 98 (12), 125901, 2007
95 2007 Viscosity of the 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ionic liquid from equilibrium and nonequilibrium molecular dynamics NT Van-Oanh, C Houriez, B Rousseau
Physical Chemistry Chemical Physics 12 (4), 930-936, 2010
94 2010 Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes DK Dysthe, AH Fuchs, B Rousseau
The Journal of Chemical Physics 112 (17), 7581-7590, 2000
92 2000 Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n -pentane liquid-vapor interface F Goujon, P Malfreyt, JM Simon, A Boutin, B Rousseau, AH Fuchs
The Journal of chemical physics 121 (24), 12559-12571, 2004
87 2004 A Grand Canonical Monte Carlo study of argon adsorption/condensation in mesoporous silica glasses RJM Pellenq, B Rousseau, PE Levitz
Physical Chemistry Chemical Physics 3 (7), 1207-1212, 2001
84 2001 A new model for thermal diffusion: Kinetic approach PA Artola, B Rousseau, G Galliéro
Journal of the American Chemical Society 130 (33), 10963-10969, 2008
79 2008 Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics C Nieto-Draghi, JB Ávalos, B Rousseau
The Journal of chemical physics 122 (11), 2005
77 2005 Onset of entanglements revisited. Dynamical analysis F Lahmar, C Tzoumanekas, DN Theodorou, B Rousseau
Macromolecules 42 (19), 7485-7494, 2009
75 2009 Prediction of flash points for fuel mixtures using machine learning and a novel equation DA Saldana, L Starck, P Mougin, B Rousseau, B Creton
Energy & fuels 27 (7), 3811-3820, 2013
71 2013 Transport properties of dimethyl sulfoxide aqueous solutions C Nieto-Draghi, J Bonet Ávalos, B Rousseau
The Journal of chemical physics 119 (9), 4782-4789, 2003
70 2003 Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis -polybutadiene X Guerrault, B Rousseau, J Farago
The Journal of chemical physics 121 (13), 6538-6546, 2004
69 2004 Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt F Lahmar, B Rousseau
Polymer 48 (12), 3584-3592, 2007
68 2007