Rodolphe Vuilleumier

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Marie-Pierre Gaigeot, ProfessorUniversité d'Evry val d'Essonne Paris, FranceVerified email at univ-evry.fr
Daniel BorgisDirecteur de Recherche au CNRSVerified email at ens.fr
marie-françoise PolitisLAMBE UEVEVerified email at univ-evry.fr
Riccardo SpeziaCNRS Research Director, Laboratoire de Chimie Théorique, Sorbonne Universités, ParisVerified email at upmc.fr
Ivano TavernelliIBM Quantum, IBM Research - ZurichVerified email at zurich.ibm.com
Benjamin RotenbergCNRS Researcher at Sorbonne UniversitéVerified email at sorbonne-universite.fr
Anne BoutinEcole Normale SupérieureVerified email at ens.fr
François-Xavier CoudertChimie ParisTech, CNRS / PSL University, FranceVerified email at chimieparistech.psl.eu
Mathieu SalanneSorbonne Université & Institut Universitaire de FranceVerified email at sorbonne-universite.fr
Antonino Marco SaittaFull Professor - Director of the Institute for Mineralogy, Physics of Materials and CosmochemistryVerified email at upmc.fr
Guillaume FerlatUniversité P. & M. Curie (UPMC)Verified email at impmc.upmc.fr
Giovanni CiccottiDept of Physics, University of Rome "La Sapienza"Verified email at roma1.infn.it
Gleb S. PokrovskiCNRS Research Director (DR), GET-CNRS-UPS-IRDVerified email at get.omp.eu
Manuel AlcamiDepartamento de Quimica, Universidad Autonoma de MadridVerified email at uam.es
Fernando Martin GarciaUniversidad Autónoma de Madrid and Fundación IMDEA NanocienciaVerified email at uam.es
Federica AgostiniUniversity Paris-SaclayVerified email at universite-paris-saclay.fr
Dario CorradiniAmerican Physical SocietyVerified email at aps.org
Michele CasulaInstitut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne UniversitéVerified email at impmc.upmc.fr
Jochen BlumbergerUniversity College LondonVerified email at ucl.ac.uk
Maximilien LevesqueAqemia, ex École normale supérieure and CNRSVerified email at ens.fr

Rodolphe Vuilleumier

Sorbonne Université and Ecole normale supérieure, Paris

Verified email at ens.fr - Homepage

Theoretical Chemistry Physical Chemistry Molecular Dynamics


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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	324	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	237	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	216	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	198	1998
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	186	2007
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	182	2005
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	180	2015
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	168	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	165	2007
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	162	2004
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	161	2012
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	136	2006
Dipole moment, hydrogen bonding and IR spectrum of confined water FX Coudert, R Vuilleumier, A Boutin ChemPhysChem 7, 2464, 2006	133	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	126	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	119	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	112	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	111	2002
Versatile electrification of two-dimensional nanomaterials in water B Grosjean, ML Bocquet, R Vuilleumier Nature communications 10 (1), 1656, 2019	106	2019
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	104	1999
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	99	2001

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