Annuaire

Professeurs invités

TURI Laszlo
Department of Physical Chemistry - Eötvös Lorànd University - Budapest - Hungary
POLIMENO Antonino
Gruppo di Chimica Teorica-Dipartimento di Scienze Chimiche-Universita' degli Studi di Padova-Italia
MUIR Tom
Princeton University - Princeton NJ - USA
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Soutenance à venir

HDR
Analyse MicroÉlectrochimique Couplée à des Techniques Optiques ou à des Microsystèmes pour l’Etude de Processus Biologiques Fondamentaux de Sécrétion
Mme GUILLE COLLIGNON Manon
Jeudi 6 Juin 2013 10:00
E012 (ENS, département de Chimie)
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Accueil Publications

Publications

Found 23 results

Filtres: Auteur est Vuilleumier, R.  [Réinitialiser tous les filtres]
2012
Vuilleumier, R, Tay KA, Jeanmairet G, Borgis D, Boutin A.  2012.  Extension of Marcus Picture for Electron Transfer Reactions with Large Solvation Changes. Journal of the American Chemical Society. 134:2067-2074.
Salanne, M, Rotenberg B, Jahn S, Vuilleumier R, Simon C, Madden P.  2012.  Including many-body effects in models for ionic liquids. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 131:1143. Abstract
de Sanctis, ML, Politis M-F, Vuilleumier R, Stia CR, Fojon OA.  2012.  Liquid water ionization by fast electron impact: a multiple differential study for the 1B 1 orbital. Journal of Physics B: Atomic, Molecular and Optical Physics. 45:045206. Abstract
2011
Jezierska-Mazzarello, A, Panek JJ, Vuilleumier R, Koll A, Ciccotti G.  2011.  Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases-A comparative molecular dynamics study. Journal of Chemical Physics. 134(3) Abstract
Agostini, F, Vuilleumier R, Ciccotti G.  2011.  Infrared spectroscopy and effective modes analysis of the protonated water dimer H+(H2O)(2) at room temperature under H/D substitution. Journal of Chemical Physics. 134(8) Abstract
Agostini, F, Vuilleumier R, Ciccotti G.  2011.  Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis. Journal of Chemical Physics. 134(8) Abstract
Vuilleumier, R, Sator N, Guillot B.  2011.  Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation. Journal of Non-Crystalline Solids. 357(14):2555-2561.
López-Tarifa, P, Hervé du Penhoat M-A, Vuilleumier R, Gaigeot M-P, Tavernelli I, Le Padellec A, Champeaux J-P, Alcamí M, Moretto-Capelle P, Martín F et al..  2011.  Ultrafast Nonadiabatic Fragmentation Dynamics of Doubly Charged Uracil in a Gas Phase. Physical Review Letters. 107(2)
Bovi, D, Mezzetti A, Vuilleumier R, Gaigeot M-P, Chazallon B, Spezia R, Guidoni L.  2011.  Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin. Physical Chemistry Chemical Physics. 13(47):20954.
Zhao, S, Ramirez R, Vuilleumier R, Borgis D.  2011.  Molecular density functional theory of solvation: From polar solvents to water. The Journal of Chemical Physics. 134(19):194102.
Jonchiere, R, Seitsonen AP, Ferlat G, Saitta MA, Vuilleumier R.  2011.  Van der Waals effects in ab initio water at ambient and supercritical conditions. The Journal of Chemical Physics. 135(15):154503.
Spezia, R, Siboulet B, Abadie S, Vuilleumier R, Vitorge P.  2011.  Stability and Instability of the Isoelectronic UO2 2+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics. The Journal of Physical Chemistry B. 115(13):3560-3570.
Boutin, A, Vuilleumier R.  2011.  From Boltzmann to "in silico" design. Actualité Chimique. 353-354:61-65. Abstract
2010
Ayala, R, Spezia R, Vuilleumier R, Martinez JM, Pappalardo RR, Marcos ES.  2010.  An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water. Journal of Physical Chemistry B. 114(40):12866-12874. Abstract
Stia, CR, Gaigeot MP, Vuilleumier R, Fojon OA, du Penhoat MAH, Politis MF.  2010.  Theoretical investigation of the ultrafast dissociation of core-ionized water and uracil molecules immersed in liquid water. European Physical Journal D. 60(1):77-83. Abstract
Terrier, C, Vitorge P, Gaigeot MP, Spezia R, Vuilleumier R.  2010.  Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+. Journal of Chemical Physics. 133(4) Abstract
Gaigeot, MP, Lopez-Tarifa P, Martin F, Alcami M, Vuilleumier R, Tavernelli I, du Penhoat MAH, Politis MF.  2010.  Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects. Mutation Research-Reviews in Mutation Research. 704(1-3):45-53. Abstract
Rotenberg, B, Salanne M, Simon C, Vuilleumier R.  2010.  From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems. Physical Review Letters. 104(13) Abstract
Jezierska-Mazzarello, A, Vuilleumier R, Panek JJ, Ciccotti G.  2010.  Molecular Property Investigations of an ortho -Hydroxy Schiff Base Type Compound with the First-Principle Molecular Dynamics Approach. The Journal of Physical Chemistry B. 114(1):242-253.
2009
Adoui, L, Cassimi A, Gervais B, Grandin JP, Guillaume L, Maisonny R, Legendre S, Tarisien M, Lopez-Tarifa P, Politis MF et al..  2009.  Ionization and fragmentation of water clusters by fast highly charged ions. Journal of Physics B-Atomic Molecular and Optical Physics. 42(7) Abstract
Micoulaut, M, Vuilleumier R, Massobrio C.  2009.  Improved modeling of liquid GeSe2: Impact of the exchange-correlation functional. Physical Review B. 79(21)
Coudert, F-X, Cailliez F, Vuilleumier R, Fuchs AH, Boutin A.  2009.  Water nanodroplets confined in zeolite pores. Faraday Discussions. 141:377.
Vuilleumier, R, Sator N, Guillot B.  2009.  Computer modeling of natural silicate melts: What can we learn from ab initio simulations. Geochimica et Cosmochimica Acta. 73(20):6313-6339.