List of works - Rodolphe Vuilleumier

A transferable ab initio based force field for aqueous ions.

scientific article published in March 2012

Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution.

scientific article published on July 2008

Ab initio simulation of carbon clustering on an Ni(111) surface: a model of the poisoning of nickel-based catalysts

scientific article published on 01 March 2006

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

scientific article published on 16 March 2020

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)].

scientific article published in December 2017

An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.

scientific article published in October 2010

An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.

scientific article published in August 2006

Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

scientific article published on 10 November 2020

Atomistic simulations of molten carbonates: Thermodynamic and transport properties of the Li2CO3-Na2CO3-K2CO3 system

scientific article published on 01 March 2019

Ca2+ -Cl- Association in Water Revisited: the Role of Cation Hydration.

scientific article published on 16 May 2017

Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion

scientific article published on 29 February 2016

Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga).

scientific article published on August 2014

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

scientific article

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

scientific article published on 30 July 2018

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.

scientific article published in August 2013

Computing thermal Wigner densities with the phase integration method.

scientific article published in August 2014

Deciphering second harmonic generation signals

scientific article published on 02 November 2021

Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.

scientific article published in December 2004

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water

scientific article published on 3 August 2014

Dipole moment, hydrogen bonding and IR spectrum of confined water

scientific article published on 01 December 2006

Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study

scientific article published on 01 January 2011

Direct observation of water-mediated single-proton transport between hBN surface defects

scientific article published on 25 May 2020

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

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

scientific article published in March 2004

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

scientific article published on 23 September 2011

Erratum: "Van der Waals effects in ab initio water at ambient and supercritical conditions" [J. Chem. Phys. 135, 154503 (2011)]

scientific article published on 01 November 2015

Extension of Marcus picture for electron transfer reactions with large solvation changes.

scientific article published on 10 January 2012

Extracting effective normal modes from equilibrium dynamics at finite temperature

scientific article published on 01 October 2006

Fermi resonance as a tool for probing peridinin environment

article

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

scientific article published on April 2017

From localized orbitals to material properties: building classical force fields for nonmetallic condensed matter systems

scientific article published on 30 March 2010

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

scientific article published on 25 April 2017

Hydrated electron production by reaction of hydrogen atoms with hydroxide ions: a first-principles molecular dynamics study

scientific article published on 02 July 2008

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

scientific article published on 18 February 2014

Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

scientific article published on 01 February 2014

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

scientific article published on 20 October 2015

Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations

scientific article

Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

scientific article published in September 2005

Infrared spectroscopy and effective modes analysis of the protonated water dimer H+(H2O)2 at room temperature under H/D substitution

scientific article published on 28 February 2011

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

scientific article published on 28 February 2011

Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics. ⬇️

scientific article

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

scientific article published in November 2013

Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form.

scientific article published on 20 November 2015

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

scientific article published on 15 May 2020

Maximum probability domains for the analysis of the microscopic structure of liquids ⬇️

scientific article published on 14 February 2015

Mechanisms of the water-gas-shift reaction by iron pentacarbonyl in the gas phase

scientific article published on 29 August 2008

Microscopic flow around a diffusing particle.

scientific article published in September 2017

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

scientific article published on 9 May 2014

Molecular Density Functional Theory of Water.

scientific article published on 5 February 2013

Molecular Hydrodynamics from Memory Kernels. ⬇️

scientific article published on 7 April 2016

Molecular dynamics simulations of a silver atom in water: evidence for a dipolar excitonic state.

scientific article published on 13 November 2003

Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: a combined classical and ab initio approach

scientific article published on 01 August 2008

Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

scientific article

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

scientific article published in August 2015

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

scientific article published on 11 June 2018

Proton conduction: hopping along hydrogen bonds

scientific article published on 22 May 2012

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

scientific article published on 8 January 2018

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

scientific article published on 21 July 2012

Solvation of complex surfaces via molecular density functional theory

scientific article published on 14 December 2012

Sparse matrix wave-front estimators for adaptive-optics systems for large ground-based telescopes

scientific article published on 01 May 1995

Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations

scientific article published on 27 February 2020

Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics

scientific article published on 16 March 2011

Structure of the photodissociation products of CCl4, CBr4, and CI4 in solution studied by DFT and ab initio calculations

scientific article published on 01 September 2006

Sulfur radical species form gold deposits on Earth.

scientific article

The MgCO3-CaCO3-Li2CO3-Na2CO3-K2CO3 melts: Thermodynamics and transport properties by atomistic simulations

scientific article published on 01 June 2019

The molecular structure of melts along the carbonatite–kimberlite–basalt compositional joint: CO 2 and polymerisation

article

Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: direct and indirect effects.

scientific article published on 15 January 2010

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

scientific article published on 01 October 2008

Time-resolved observation of the Eigen cation in liquid water

scientific article published on 01 January 2007

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

scientific article published on 20 June 2017

Two algorithms to compute projected correlation functions in molecular dynamics simulations.

scientific article published in March 2014

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

scientific article published on 25 January 2013

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

scientific article published on 06 July 2011

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

scientific article published on 23 May 2012

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

scientific article published on 01 October 2011

Varying the charge of small cations in liquid water: structural, transport, and thermodynamical properties

scientific article published on 01 October 2012

Versatile electrification of two-dimensional nanomaterials in water

scientific article published on 10 April 2019

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

scientific article published on 01 August 2016

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

scientific article published on 01 July 2014

Visualizing chemical reactions in solution by picosecond x-ray diffraction

scientific article published on 26 March 2004

List of works by Rodolphe Vuilleumier

A transferable ab initio based force field for aqueous ions.

Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution.

Ab initio simulation of carbon clustering on an Ni(111) surface: a model of the poisoning of nickel-based catalysts

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)].

An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.

An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.

Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

Atomistic simulations of molten carbonates: Thermodynamic and transport properties of the Li2CO3-Na2CO3-K2CO3 system

Ca2+ -Cl- Association in Water Revisited: the Role of Cation Hydration.

Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion

Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga).

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

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.

Computing thermal Wigner densities with the phase integration method.

Deciphering second harmonic generation signals

Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water

Dipole moment, hydrogen bonding and IR spectrum of confined water

Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study

Direct observation of water-mediated single-proton transport between hBN surface defects

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

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

Erratum: "Van der Waals effects in ab initio water at ambient and supercritical conditions" [J. Chem. Phys. 135, 154503 (2011)]

Extension of Marcus picture for electron transfer reactions with large solvation changes.

Extracting effective normal modes from equilibrium dynamics at finite temperature

Fermi resonance as a tool for probing peridinin environment

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

From localized orbitals to material properties: building classical force fields for nonmetallic condensed matter systems

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

Hydrated electron production by reaction of hydrogen atoms with hydroxide ions: a first-principles molecular dynamics study

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

Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

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

Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations

Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Infrared spectroscopy and effective modes analysis of the protonated water dimer H+(H2O)2 at room temperature under H/D substitution

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

Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics. ⬇️

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

Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form.

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Maximum probability domains for the analysis of the microscopic structure of liquids ⬇️

Mechanisms of the water-gas-shift reaction by iron pentacarbonyl in the gas phase

Microscopic flow around a diffusing particle.

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Molecular Density Functional Theory of Water.

Molecular Hydrodynamics from Memory Kernels. ⬇️

Molecular dynamics simulations of a silver atom in water: evidence for a dipolar excitonic state.

Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: a combined classical and ab initio approach

Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

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

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

Proton conduction: hopping along hydrogen bonds

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

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

Solvation of complex surfaces via molecular density functional theory

Sparse matrix wave-front estimators for adaptive-optics systems for large ground-based telescopes

Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations

Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics

Structure of the photodissociation products of CCl4, CBr4, and CI4 in solution studied by DFT and ab initio calculations

Sulfur radical species form gold deposits on Earth.

The MgCO3-CaCO3-Li2CO3-Na2CO3-K2CO3 melts: Thermodynamics and transport properties by atomistic simulations

The molecular structure of melts along the carbonatite–kimberlite–basalt compositional joint: CO 2 and polymerisation

Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: direct and indirect effects.

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

Time-resolved observation of the Eigen cation in liquid water

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

Two algorithms to compute projected correlation functions in molecular dynamics simulations.

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

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

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

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

Varying the charge of small cations in liquid water: structural, transport, and thermodynamical properties

Versatile electrification of two-dimensional nanomaterials in water

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

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