Rodolphe VUILLEUMIER

Professeur des Universités, Sorbonne Université
Directeur de l’UMR8640

ENS – Département de chimie
24 rue Lhomond, 75005 Paris

Email: rodolphe.vuilleumier@ens.psl.eu
Phone: +33 144323324
Office: E119

We propose below 8 sections. Every member of the department can choose which one he/she wants to use. You can also use new ones. We only ask everyone to keep the general aspect of the page (no change of font, color, size, etc). For the picture, it must be 250px wide.

Short bio

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Education and professional experience

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Research interests

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Awards and distinctions

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Supervised students and post-doctorants

  • Currents and formers

Teaching

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Significant publications

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Publications

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2014

Gas phase infrared spectra via the phase integration quasi-classical method Article de journal

J Beutier; M Monteferrante; S Bonella; R Vuilleumier; G Ciccotti

Molecular Simulation, 40 (1-3), p. 196–207, 2014.

Résumé | Liens

Fermi resonance as a tool for probing peridinin environment Article de journal

E Kish; M M Mendes Pinto; D Bovi; M Basire; L Guidoni; R Vuilleumier; B Robert; R Spezia; A Mezzetti

Journal of Physical Chemistry B, 118 (22), p. 5873–5881, 2014.

Résumé | Liens

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis Article de journal

R Spezia; Y Jeanvoine; C Beuchat; L Gagliardi; R Vuilleumier

Physical Chemistry Chemical Physics, 16 (12), p. 5824–5832, 2014.

Résumé | Liens

Hydration properties of lanthanoid(iii) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations Article de journal

F Martelli; Y Jeanvoine; T Vercouter; C Beuchat; R Vuilleumier; R Spezia

Physical Chemistry Chemical Physics, 16 (8), p. 3693–3705, 2014.

Résumé | Liens

Modeling proton-induced damage on 2-deoxy-Đ-ribose. Conformational analysis Article de journal

M A H Du Penhoat; P López-Tarifa; K K Ghose; Y Jeanvoine; M P Gaigeot; R Vuilleumier; M F Politis; M C Bacchus-Montabonel

Journal of Molecular Modeling, 20 (5), 2014.

Résumé | Liens

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase Article de journal

P López-Tarifa; M -A Hervé du Penhoat; R Vuilleumier; M -P Gaigeot; U Rothlisberger; I Tavernelli; A Le Padellec; J -P Champeaux; M Alcamí; P Moretto-Capelle; F Martín; M -F Politis

Central European Journal of Physics, 12 (2), p. 97–102, 2014.

Résumé | Liens

Two algorithms to compute projected correlation functions in molecular dynamics simulations Article de journal

A Carof; R Vuilleumier; B Rotenberg

Journal of Chemical Physics, 140 (12), 2014.

Résumé | Liens

Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics Article de journal

A Lasoroski; R Vuilleumier; R Pollet

Journal of Chemical Physics, 141 (1), 2014.

Résumé | Liens

Structure, equation of state and transport properties of molten calcium carbonate (CaCO3) by atomistic simulations Article de journal

R Vuilleumier; A P Seitsonen; N Sator; B Guillot

Geochimica et Cosmochimica Acta, 141 , p. 547–566, 2014.

Résumé | Liens

2013

Hyperfine interactions in a gadolinium-based MRI contrast agent: High-frequency modulations from ab initio simulations Article de journal

A Lasoroski; R Vuilleumier; R Pollet

Journal of Chemical Physics, 139 (10), 2013.

Résumé | Liens

Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations Article de journal

F Martelli; S Abadie; J -P Simonin; R Vuilleumier; R Spezia

Pure and Applied Chemistry, 85 (1), p. 237–246, 2013.

Résumé | Liens

Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics Article de journal

V Haigis; F -X Coudert; R Vuilleumier; A Boutin

Physical Chemistry Chemical Physics, 15 (43), p. 19049–19056, 2013.

Résumé | Liens

Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics Article de journal

G S Pokrovski; J Roux; G Ferlat; R Jonchiere; A P Seitsonen; R Vuilleumier; J -L Hazemann

Geochimica et Cosmochimica Acta, 106 , p. 501–523, 2013.

Résumé | Liens

Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution Article de journal

P López-Tarifa; M -P Gaigeot; R Vuilleumier; I Tavernelli; M Alcamí; F Martín; M -A Hervé Du Penhoat; M -F Politis

Angewandte Chemie - International Edition, 52 (11), p. 3160–3163, 2013.

Résumé | Liens

Unexpected remote effect in red fluorescent sensors based on extended APTRA Article de journal

M Collot; A Lasoroski; A I Zamaleeva; A Feltz; R Vuilleumier; J -M Mallet

Tetrahedron, 69 (48), p. 10482–10487, 2013.

Résumé | Liens

2012

A transferable ab initio based force field for aqueous ions Article de journal

S Tazi; J J Molina; B Rotenberg; P Turq; R Vuilleumier; M Salanne

Journal of Chemical Physics, 136 (11), 2012.

Résumé | Liens

Extension of Marcus picture for electron transfer reactions with large solvation changes Article de journal

R Vuilleumier; K A Tay; G Jeanmairet; D Borgis; A Boutin

Journal of the American Chemical Society, 134 (4), p. 2067–2074, 2012.

Résumé | Liens

Liquid water ionization by fast electron impact: A multiple differential study for the 1B 1 orbital Article de journal

M L De Sanctis; M -F Politis; R Vuilleumier; C R Stia; O A Fojón

Journal of Physics B: Atomic, Molecular and Optical Physics, 45 (4), 2012.

Résumé | Liens

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation Article de journal

M Levesque; R Vuilleumier; D Borgis

Journal of Chemical Physics, 137 (3), 2012.

Résumé | Liens

Solvation of complex surfaces via molecular density functional theory Article de journal

M Levesque; V Marry; B Rotenberg; G Jeanmairet; R Vuilleumier; D Borgis

Journal of Chemical Physics, 137 (22), 2012.

Résumé | Liens

Varying the charge of small cations in liquid water: Structural, transport, and thermodynamical properties Article de journal

F Martelli; R Vuilleumier; J -P Simonin; R Spezia

Journal of Chemical Physics, 137 (16), 2012.

Résumé | Liens

Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy Article de journal

R Spezia; C Beuchat; R Vuilleumier; P D'Angelo; L Gagliardi

Journal of Physical Chemistry B, 116 (22), p. 6465–6475, 2012.

Résumé | Liens

2011

Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases-A comparative molecular dynamics study Article de journal

A Jezierska-Mazzarello; J J Panek; R Vuilleumier; A Koll; G Ciccotti

Journal of Chemical Physics, 134 (3), 2011.

Résumé | Liens

Environmental effects on vibrational properties of carotenoids: Experiments and calculations on peridinin Article de journal

D Bovi; A Mezzetti; R Vuilleumier; M -P Gaigeot; B Chazallon; R Spezia; L Guidoni

Physical Chemistry Chemical Physics, 13 (47), p. 20954–20964, 2011.

Résumé | Liens

Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis Article de journal

F Agostini; R Vuilleumier; G Ciccotti

Journal of Chemical Physics, 134 (8), 2011.

Résumé | Liens

Infrared spectroscopy and effective modes analysis of the protonated water dimer Ħ+(Ħ2O)2 at room temperature under Ħ/Đ substitution Article de journal

F Agostini; R Vuilleumier; G Ciccotti

Journal of Chemical Physics, 134 (8), 2011.

Résumé | Liens

Molecular density functional theory of solvation: From polar solvents to water Article de journal

S Zhao; R Ramirez; R Vuilleumier; D Borgis

Journal of Chemical Physics, 134 (19), 2011.

Résumé | Liens

Van der Waals effects in ab initio water at ambient and supercritical conditions Article de journal

R Jonchiere; A P Seitsonen; G Ferlat; A M Saitta; R Vuilleumier

Journal of Chemical Physics, 135 (15), 2011.

Résumé | Liens

Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase Article de journal

P López-Tarifa; M -A Hervé Du Penhoat; R Vuilleumier; M -P Gaigeot; I Tavernelli; A Le Padellec; J -P Champeaux; M Alcamí; P Moretto-Capelle; F Martín; M -F Politis

Physical Review Letters, 107 (2), 2011.

Résumé | Liens

Visualizing chemical reactions with x-rays Article de journal

S Bratos; M Wulff; J -C Leicknam; R Vuilleumier; X Rozanska

Ukrainian Journal of Physics, 56 (8), p. 763–768, 2011.

Résumé | Liens

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