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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Significant publications

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Publications

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2018

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism Article de journal

S Jähnigen; A Scherrer; R Vuilleumier; D Sebastiani

Angewandte Chemie - International Edition, 57 (40), p. 13344–13348, 2018.

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: The case of (: S)-1-indanol Article de journal

K Le Barbu-Debus; A Scherrer; A Bouchet; D Sebastiani; R Vuilleumier; A Zehnacker

Physical Chemistry Chemical Physics, 20 (21), p. 14635–14646, 2018.

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation Article de journal

M -A Hervé Du Penhoat; N R Moraga; M -P Gaigeot; R Vuilleumier; I Tavernelli; M -F Politis

Journal of Physical Chemistry A, 122 (24), p. 5311–5320, 2018.

Roles of Hydration for Inducing Decomposition of 2-Deoxy-d-ribose by Ionization of Oxygen K-Shell Electrons Article de journal

K Fujii; Y Izumi; A Narita; K K Ghose; P López-Tarifa; A Touati; R Spezia; R Vuilleumier; M -P Gaigeot; M -F Politis; M -A H Du Penhoat; A Yokoya

Radiation Research, 189 (3), p. 264–272, 2018.

XXIXth IUPAP Conference on Computational Physics (CCP2017) Article de journal

R Spezia; A M Saitta; R Vuilleumier

1136 (1), 2018.

2017

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(III)(HPDO3A)(Ħ2O)] Article de journal

S Khan; R Pollet; R Vuilleumier; J Kowalewski; M Odelius

Journal of Chemical Physics, 147 (24), 2017.

Double differential cross sections for liquid water ionization by fast electron impact Article de journal

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

European Physical Journal D, 71 (5), 2017.

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics Article de journal

M Basire; F Mouhat; G Fraux; A Bordage; J -L Hazemann; M Louvel; R Spezia; S Bonella; R Vuilleumier

Journal of Chemical Physics, 146 (13), 2017.

Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics Article de journal

F Mouhat; S Sorella; R Vuilleumier; A M Saitta; M Casula

Journal of Chemical Theory and Computation, 13 (6), p. 2400–2417, 2017.

Microscopic flow around a diffusing particle Article de journal

D Lesnicki; R Vuilleumier

Journal of Chemical Physics, 147 (9), 2017.

On the mass of atoms in molecules: Beyond the born-oppenheimer approximation Article de journal

A Scherrer; F Agostini; D Sebastiani; E K U Gross; R Vuilleumier

Physical Review X, 7 (3), 2017.

Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions Article de journal

A J Asta; M Levesque; R Vuilleumier; B Rotenberg

Physical Review E, 95 (6), 2017.

2016

Chemisorption of Hydroxide on 2D Materials from DFT Calculations: Graphene versus Hexagonal Boron Nitride Article de journal

B Grosjean; C Pean; A Siria; L Bocquet; R Vuilleumier; M -L Bocquet

Journal of Physical Chemistry Letters, 7 (22), p. 4695–4700, 2016.

Molecular Hydrodynamics from Memory Kernels Article de journal

D Lesnicki; R Vuilleumier; A Carof; B Rotenberg

Physical Review Letters, 116 (14), 2016.

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase Article de journal

A Scherrer; R Vuilleumier; D Sebastiani

Journal of Chemical Physics, 145 (8), 2016.

2015

Corrigendum to "Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics" [Geochim. Cosmochim. Acta 163, (2015), 126-139] Article de journal

C Pinilla; M Blanchard; E Balan; S K Natarajan; R Vuilleumier; F Mauri

Geochimica et Cosmochimica Acta, 167 , p. 313–314, 2015.

A NMR and molecular dynamics study of CO2-bearing basaltic melts and glasses Article de journal

Y Morizet; R Vuilleumier; M Paris

Chemical Geology, 418 , p. 89–103, 2015.

Carbon dioxide in silicate melts at upper mantle conditions: Insights from atomistic simulations Article de journal

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

Chemical Geology, 418 , p. 77–88, 2015.

Erratum: Van der Waals effects in ab initio water at ambient and supercritical conditions (Journal of Chemical Physics (2011) 135 (154503)) Article de journal

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

Journal of Chemical Physics, 143 (20), 2015.

Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics Article de journal

C Pinilla; M Blanchard; E Balan; S K Natarajan; R Vuilleumier; F Mauri

Geochimica et Cosmochimica Acta, 163 , p. 126–139, 2015.

Gas phase infrared spectra from quasi-classical Kubo time correlation functions Article de journal

J Beutier; R Vuilleumier; S Bonella; G Ciccotti

Molecular Physics, 113 (17-18), p. 2894–2904, 2015.

Investigation of the fragmentation of core-ionised deoxyribose: A study as a function of the tautomeric form Article de journal

M -A Hervé Du Penhoat; K Kamol Ghose; M -P Gaigeot; R Vuilleumier; K Fujii; A Yokoya; M -F Politis

Physical Chemistry Chemical Physics, 17 (48), p. 32375–32383, 2015.

Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics Article de journal

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

Journal of Physical Chemistry Letters, 6 (21), p. 4365–4370, 2015.

Maximum probability domains for the analysis of the microscopic structure of liquids Article de journal

F Agostini; G Ciccotti; A Savin; R Vuilleumier

Journal of Chemical Physics, 142 (6), 2015.

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function Article de journal

A Scherrer; F Agostini; D Sebastiani; E K U Gross; R Vuilleumier

Journal of Chemical Physics, 143 (7), 2015.

Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact Article de journal

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

Journal of Physics B: Atomic, Molecular and Optical Physics, 48 (15), 2015.

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.

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.

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.

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.

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