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 | 162 | 2003 |

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 | 99 | 2002 |

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 | 84 | 2002 |

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 | 60 | 2005 |

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 | 46 | 2004 |

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 | 44 | 2009 |

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 | 42 | 2008 |

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive JB Maillet, E Bourasseau, N Desbiens, G Vallverdu, G Stoltz EPL (Europhysics Letters) 96 (6), 68007, 2011 | 37 | 2011 |

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), 084513, 2007 | 36 | 2007 |

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 | 30 | 2008 |

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 | 29 | 2012 |

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), 034110, 2014 | 25 | 2014 |

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 (6), 1-8, 2013 | 25 | 2013 |

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 | 21 | 2011 |

Molecular dynamics simulations of nanocarbons at high pressure and temperature G Chevrot, E Bourasseau, N Pineau, JB Maillet Carbon 47 (15), 3392-3402, 2009 | 20 | 2009 |

Molecular based equation of state for shocked liquid nitromethane N Desbiens, E Bourasseau, JB Maillet, L Soulard Journal of hazardous materials 166 (2-3), 1120-1126, 2009 | 20 | 2009 |

Thermodynamic Behavior of the CO_{2} + NO_{2}/N_{2}O_{4} Mixture: A Monte Carlo Simulation StudyE Bourasseau, V Lachet, N Desbiens, JB Maillet, JM Teuler, P Ungerer The Journal of Physical Chemistry B 112 (49), 15783-15792, 2008 | 20 | 2008 |

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 | 19 | 2017 |

*Ab initio* simulations of thermodynamic and chemical properties of detonation product mixturesJB Maillet, E Bourasseau The Journal of chemical physics 131 (8), 084107, 2009 | 19 | 2009 |

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), 034702, 2018 | 14 | 2018 |