Articles with public access mandates - Rodolphe VuilleumierLearn more
Not available anywhere: 4
Gas phase infrared spectra via the phase integration quasi-classical method
J Beutier, M Monteferrante, S Bonella, R Vuilleumier, G Ciccotti
Molecular Simulation 40 (1-3), 196-207, 2014
Mandates: Science Foundation Ireland, Government of Italy
Gas phase infrared spectra from quasi-classical Kubo time correlation functions
J Beutier, R Vuilleumier, S Bonella, G Ciccotti
Molecular Physics 113 (17-18), 2894-2904, 2015
Mandates: Science Foundation Ireland
VCD‐Verstärkung durch chirale Packungseffekte in molekularen Kristallen
S Jähnigen, A Scherrer, R Vuilleumier, D Sebastiani
Angewandte Chemie 130 (40), 13528-13532, 2018
Mandates: German Research Foundation
Spectroscopic properties under vibrational strong coupling in disordered matter from path-integral Monte Carlo simulations
J de la Fuente Diez, R Spezia, R Vuilleumier
The Journal of Chemical Physics 161 (18), 2024
Mandates: Agence Nationale de la Recherche
Available somewhere: 45
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
Mandates: German Research Foundation
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
Mandates: European Commission
Versatile electrification of two-dimensional nanomaterials in water
B Grosjean, ML Bocquet, R Vuilleumier
Nature communications 10 (1), 1656, 2019
Mandates: European Commission
Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function
A Scherrer, F Agostini, D Sebastiani, EKU Gross, R Vuilleumier
The Journal of chemical physics 143 (7), 2015
Mandates: German Research Foundation, European Commission
Direct observation of water-mediated single-proton transport between hBN surface defects
J Comtet, B Grosjean, E Glushkov, A Avsar, K Watanabe, T Taniguchi, ...
Nature nanotechnology 15 (7), 598-604, 2020
Mandates: Swiss National Science Foundation, Agence Nationale de la Recherche
Chiral crystal packing induces enhancement of vibrational circular dichroism
S Jähnigen, A Scherrer, R Vuilleumier, D Sebastiani
Angewandte Chemie International Edition 57 (40), 13344-13348, 2018
Mandates: German Research Foundation
Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase
P López-Tarifa, MA Hervé du Penhoat, R Vuilleumier, MP Gaigeot, ...
Physical review letters 107 (2), 023202, 2011
Mandates: Government of Spain
Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches
K Le Barbu-Debus, J Bowles, S Jähnigen, C Clavaguéra, F Calvo, ...
Physical Chemistry Chemical Physics 22 (45), 26047-26068, 2020
Mandates: Agence Nationale de la Recherche
The molecular structure of melts along the carbonatite–kimberlite–basalt compositional joint: CO2 and polymerisation
Y Moussallam, P Florian, D Corradini, Y Morizet, N Sator, R Vuilleumier, ...
Earth and Planetary Science Letters 434, 129-140, 2016
Mandates: European Commission
Computation of solid-state vibrational circular dichroism in the periodic gauge
S Jahnigen, A Zehnacker, R Vuilleumier
The Journal of Physical Chemistry Letters 12 (30), 7213-7220, 2021
Mandates: Agence Nationale de la Recherche
Fermi resonance as a tool for probing peridinin environment
E Kish, MM Mendes Pinto, D Bovi, M Basire, L Guidoni, R Vuilleumier, ...
The Journal of Physical Chemistry B 118 (22), 5873-5881, 2014
Mandates: European Commission
Atomistic simulations of molten carbonates: thermodynamic and transport properties of the Li2CO3—Na2CO3—K2CO3 system
E Desmaele, N Sator, R Vuilleumier, B Guillot
The Journal of Chemical Physics 150 (9), 2019
Mandates: European Commission
The trisulfur radical ion S3•− controls platinum transport by hydrothermal fluids
GS Pokrovski, MA Kokh, E Desmaele, C Laskar, EF Bazarkina, ...
Proceedings of the National Academy of Sciences 118 (34), e2109768118, 2021
Mandates: Agence Nationale de la Recherche
Computing three-dimensional densities from force densities improves statistical efficiency
SW Coles, D Borgis, R Vuilleumier, B Rotenberg
The Journal of Chemical Physics 151 (6), 2019
Mandates: European Commission
The MgCO3–CaCO3–Li2CO3–Na2CO3–K2CO3 melts: thermodynamics and transport properties by atomistic simulations
E Desmaele, N Sator, R Vuilleumier, B Guillot
The Journal of Chemical Physics 150 (21), 2019
Mandates: European Commission
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis
MAH Du Penhoat, P Lopez-Tarifa, KK Ghose, Y Jeanvoine, MP Gaigeot, ...
Journal of Molecular Modeling 20, 1-8, 2014
Mandates: European Commission
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