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Rodolphe Vuilleumier
Rodolphe Vuilleumier
Sorbonne Université and Ecole normale supérieure, Paris
Verifisert e-postadresse på ens.fr - Startside
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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
3241999
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
2372004
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
2161998
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
1981998
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
1862007
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
1822005
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
1802015
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
1682011
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
1652007
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
1622004
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
1612012
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
1362006
Dipole moment, hydrogen bonding and IR spectrum of confined water
FX Coudert, R Vuilleumier, A Boutin
ChemPhysChem 7, 2464, 2006
1332006
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
1262011
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
1192016
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
1122013
Ab initio molecular dynamics for molecules with variable numbers of electrons
I Tavernelli, R Vuilleumier, M Sprik
Physical review letters 88 (21), 213002, 2002
1112002
Versatile electrification of two-dimensional nanomaterials in water
B Grosjean, ML Bocquet, R Vuilleumier
Nature communications 10 (1), 1656, 2019
1062019
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
1041999
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
992001
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Artikler 1–20