about
Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism.Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations.Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form.Sulfur radical species form gold deposits on Earth.Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: direct and indirect effects.Chemisorption of Hydroxide on 2D Materials from DFT Calculations: Graphene versus Hexagonal Boron Nitride.Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics.Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga).Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics.Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution.Molecular Density Functional Theory of Water.Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy.Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics.Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis.Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions.An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)].Roles of Hydration for Inducing Decomposition of 2-Deoxy-d-ribose by Ionization of Oxygen K-Shell Electrons.Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics.A transferable ab initio based force field for aqueous ions.Microscopic flow around a diffusing particle.Ca2+ -Cl- Association in Water Revisited: the Role of Cation Hydration.Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function.Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water.An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations.Molecular dynamics simulations of a silver atom in water: evidence for a dipolar excitonic state.Molecular Hydrodynamics from Memory Kernels.Two algorithms to compute projected correlation functions in molecular dynamics simulations.Computing thermal Wigner densities with the phase integration method.An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.Fermi resonance as a tool for probing peridinin environmentCarbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anionThe molecular structure of melts along the carbonatite–kimberlite–basalt compositional joint: CO 2 and polymerisationHydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysisEffect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanolScalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvationSolvation of complex surfaces via molecular density functional theory
P50
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P50
description
researcher, ORCID id # 0000-0001-5386-699X
@en
wetenschapper
@nl
name
Rodolphe Vuilleumier
@ast
Rodolphe Vuilleumier
@en
Rodolphe Vuilleumier
@es
Rodolphe Vuilleumier
@nl
type
label
Rodolphe Vuilleumier
@ast
Rodolphe Vuilleumier
@en
Rodolphe Vuilleumier
@es
Rodolphe Vuilleumier
@nl
prefLabel
Rodolphe Vuilleumier
@ast
Rodolphe Vuilleumier
@en
Rodolphe Vuilleumier
@es
Rodolphe Vuilleumier
@nl
P106
P1153
6603897769
P31
P496
0000-0001-5386-699X