Rodolphe Vuilleumier

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Daniel BorgisDirecteur de Recherche au CNRSVerified email at ens.fr
Marie-Pierre Gaigeot, ProfessorUniversité d'Evry val d'Essonne Paris, FranceVerified email at univ-evry.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
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
Mathieu SalanneSorbonne Université & Institut Universitaire de FranceVerified email at sorbonne-universite.fr
Giovanni CiccottiDept of Physics, University of Rome "La Sapienza"Verified email at roma1.infn.it
Manuel AlcamiDepartamento de Quimica, Universidad Autonoma de MadridVerified email at uam.es
Gleb S. PokrovskiCNRS Research Director (DR), GET-CNRS-UPS-IRDVerified email at get.omp.eu
Fernando Martin GarciaUniversidad Autónoma de Madrid and Fundación IMDEA NanocienciaVerified email at uam.es
Federica AgostiniUniversity Paris-SaclayVerified email at universite-paris-saclay.fr
Marie-Laure BocquetDirecteur de recherche au CNRS au laboratoire de physique LPENS, ENS, Paris.Verified email at ens.fr
Dario CorradiniAmerican Physical SocietyVerified email at aps.org
Jochen BlumbergerUniversity College LondonVerified email at ucl.ac.uk
Michele CasulaInstitut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne UniversitéVerified email at impmc.upmc.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	322	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	233	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	215	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	196	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	180	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	180	2005
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	164	2007
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	160	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	160	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	158	2012
Dipole moment, hydrogen bonding and IR spectrum of confined water FX Coudert, R Vuilleumier, A Boutin ChemPhysChem 7, 2464, 2006	132	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	132	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	114	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	109	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	106	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	106	1999
Versatile electrification of two-dimensional nanomaterials in water B Grosjean, ML Bocquet, R Vuilleumier Nature communications 10 (1), 1656, 2019	100	2019
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	97	1997

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