Transport and spectroscopy of the hydrated proton: a molecular dynamics study R Vuilleumier, D Borgis The Journal of chemical physics 111 (9), 4251-4266, 1999 | 320 | 1999 |
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction J Blumberger, L Bernasconi, I Tavernelli, R Vuilleumier, M Sprik Journal of the American Chemical Society 126 (12), 3928-3938, 2004 | 227 | 2004 |
An extended empirical valence bond model for describing proton transfer in H+ (H2O) n clusters and liquid water R Vuilleumier, D Borgis Chemical physics letters 284 (1-2), 71-77, 1998 | 212 | 1998 |
Quantum dynamics of an excess proton in water using an extended empirical valence-bond Hamiltonian R Vuilleumier, D Borgis The Journal of Physical Chemistry B 102 (22), 4261-4264, 1998 | 195 | 1998 |
Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations MP Gaigeot, R Vuilleumier, M Sprik, D Borgis Journal of chemical theory and computation 1 (5), 772-789, 2005 | 177 | 2005 |
Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics B Rotenberg, V Marry, R Vuilleumier, N Malikova, C Simon, P Turq Geochimica et Cosmochimica Acta 71 (21), 5089-5101, 2007 | 174 | 2007 |
Van der Waals effects in ab initio water at ambient and supercritical conditions R Jonchiere, AP Seitsonen, G Ferlat, AM Saitta, R Vuilleumier The Journal of chemical physics 135 (15), 2011 | 166 | 2011 |
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides MP Gaigeot, M Martinez, R Vuilleumier Molecular Physics 105 (19-22), 2857-2878, 2007 | 161 | 2007 |
Including many-body effects in models for ionic liquids M Salanne, B Rotenberg, S Jahn, R Vuilleumier, C Simon, PA Madden Theoretical Chemistry Accounts 131, 1-16, 2012 | 157 | 2012 |
Sulfur radical species form gold deposits on Earth GS Pokrovski, MA Kokh, D Guillaume, AY Borisova, P Gisquet, ... Proceedings of the National Academy of Sciences 112 (44), 13484-13489, 2015 | 156 | 2015 |
Visualizing chemical reactions in solution by picosecond x-ray diffraction A Plech, M Wulff, S Bratos, F Mirloup, R Vuilleumier, F Schotte, ... Physical review letters 92 (12), 125505, 2004 | 156 | 2004 |
Dipole moment, hydrogen bonding and IR spectrum of confined water FX Coudert, R Vuilleumier, A Boutin ChemPhysChem 7, 2464, 2006 | 131 | 2006 |
Extracting effective normal modes from equilibrium dynamics at finite temperature M Martinez, MP Gaigeot, D Borgis, R Vuilleumier The Journal of chemical physics 125 (14), 2006 | 131 | 2006 |
Molecular density functional theory of solvation: From polar solvents to water S Zhao, R Ramirez, R Vuilleumier, D Borgis The Journal of chemical physics 134 (19), 2011 | 121 | 2011 |
Chemisorption of hydroxide on 2D materials from DFT calculations: graphene versus hexagonal boron nitride B Grosjean, C Pean, A Siria, L Bocquet, R Vuilleumier, ML Bocquet The journal of physical chemistry letters 7 (22), 4695-4700, 2016 | 109 | 2016 |
Molecular density functional theory of water G Jeanmairet, M Levesque, R Vuilleumier, D Borgis The Journal of Physical Chemistry Letters 4 (4), 619-624, 2013 | 106 | 2013 |
Ab initio molecular dynamics for molecules with variable numbers of electrons I Tavernelli, R Vuilleumier, M Sprik Physical review letters 88 (21), 213002, 2002 | 103 | 2002 |
A topological analysis of the proton transfer in H5O+ 2 X Krokidis, R Vuilleumier, D Borgis, B Silvi Molecular Physics 96 (2), 265-273, 1999 | 103 | 1999 |
Molecular dynamics of an excess proton in water using a non-additive valence bond force field R Vuilleumier, D Borgis Journal of molecular structure 436, 555-565, 1997 | 96 | 1997 |
Electronic properties of hard and soft ions in solution: Aqueous and compared R Vuilleumier, M Sprik The Journal of Chemical Physics 115 (8), 3454-3468, 2001 | 95 | 2001 |