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

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Significant publications

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Publications

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2014

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.

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.

Computing thermal Wigner densities with the phase integration method Article de journal

J Beutier; D Borgis; R Vuilleumier; S Bonella

Journal of Chemical Physics, 141 (8), 2014.

Atomic partial charges in condensed phase from an exact sum rule for infrared absorption Article de journal

R Vuilleumier

Molecular Physics, 112 (9-10), p. 1457–1462, 2014.

Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga) Article de journal

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

Journal of Chemical Physics, 141 (6), 2014.

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.

Equilibrium fractionation of Ħ and O isotopes in water from path integral molecular dynamics Article de journal

C Pinilla; M Blanchard; E Balan; G Ferlat; R Vuilleumier; F Mauri

Geochimica et Cosmochimica Acta, 135 , p. 203–216, 2014.

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.

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.

2013

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Stability and instability of the isoelectronic UO22+ and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics Article de journal

R Spezia; B Siboulet; S Abadie; R Vuilleumier; P Vitorge

Journal of Physical Chemistry B, 115 (13), p. 3560–3570, 2011.

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.

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.

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