List of works - Benjamin Rotenberg

A molecular density functional theory approach to electron transfer reactions

scientific article published on 12 December 2018

A molecular perspective on induced charges on a metallic surface

scientific article published on 28 November 2021

A multiscale approach to ion diffusion in clays: building a two-state diffusion-reaction scheme from microscopic dynamics

scientific article published on 08 March 2007

A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations

scientific article published on 01 November 2020

A transferable ab initio based force field for aqueous ions.

scientific article published in March 2012

Accounting for adsorption and desorption in lattice Boltzmann simulations

scientific article published on 19 July 2013

Accurate quadrupolar NMR relaxation rates of aqueous cations from classical molecular dynamics

scientific article

An analytical model for probing ion dynamics in clays with broadband dielectric spectroscopy

scientific article published on 01 August 2005

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

scientific article published on 16 May 2017

Charge fluctuations from molecular simulations in the constant-potential ensemble

scientific article published on 07 January 2020

Charge fluctuations in nanoscale capacitors.

scientific article published on 4 September 2013

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/HO Phase Diagram

scientific article published on 12 March 2019

Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface

scientific article published on 24 January 2022

Coarse-grained simulations of charge, current and flow in heterogeneous media

scientific article published in January 2010

Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations.

scientific article

Computer simulations of ionic liquids at electrochemical interfaces.

scientific article published on 28 August 2013

Confinement, Desolvation, And Electrosorption Effects on the Diffusion of Ions in Nanoporous Carbon Electrodes.

scientific article

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

scientific article published on 21 February 2020

Daan Frenkel — An entropic career

Diffusion coefficient and shear viscosity of rigid water models

scientific article

Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation

scientific article published on 23 May 2017

Dispersion of charged tracers in charged porous media

Dripplons as localized and superfast ripples of water confined between graphene sheets.

scientific article published on 16 April 2018

Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

scientific article published on 26 July 2021

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

scientific article published on 6 September 2022

Efficient storage mechanisms for building better supercapacitors

scholarly article published 27 May 2016

Frequency-dependent dielectric permittivity of salt-free charged lamellar systems

article

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

scientific article published on 30 March 2010

Highly confined ions store charge more efficiently in supercapacitors

scientific article published in January 2013

Ion dynamics in compacted clays: derivation of a two-state diffusion-reaction scheme from the lattice Fokker-Planck equation.

scientific article published in April 2006

Ion-ion correlations across and between electrified graphene layers

scientific article published on 01 May 2018

Jean-Pierre Hansen – a stimulating history of simulating fluids

Lattice Boltzmann electrokinetics simulation of nanocapacitors

scientific article published on 01 September 2019

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

scientific article published on 15 May 2020

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

scientific article published on 8 November 2022

Microscopic origin of the effect of substrate metallicity on interfacial free energies

scientific article published on 14 December 2021

Modeling the transport of water and ionic tracers in a micrometric clay sample

scientific article published in April 2016

Molecular Hydrodynamics from Memory Kernels. ⬇️

scientific article published on 7 April 2016

Molecular Simulation of CO2- and CO3-Brine-Mineral Systems

scientific article published in January 2013

Molecular diffusion between walls with adsorption and desorption

scientific article published on 21 January 2013

Molecular explanation for why talc surfaces can be both hydrophilic and hydrophobic.

scientific article published on 23 November 2011

Molecular simulation of aqueous solutions at clay surfaces

scientific article published on 21 June 2010

NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors

scientific article published on 27 September 2021

Numerical study of density functional theory with mean spherical approximation for ionic condensation in highly charged confined electrolytes

scientific article published on 10 June 2014

On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors

article

On the Gibbs–Thomson equation for the crystallization of confined fluids

scientific article published on 18 March 2021

On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water.

scientific article

On the molecular origin of supercapacitance in nanoporous carbon electrodes

scientific article published on 04 March 2012

Pore network model of electrokinetic transport through charged porous media

scientific article published on 14 April 2014

Preparation of doublet, triangular, and tetrahedral colloidal clusters by controlled emulsification.

scientific article published in January 2006

Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions

article

Reduced variance analysis of molecular dynamics simulations by linear combination of estimators

scientific article published on 17 May 2021

Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays

scientific article published on 28 January 2009

Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations

scientific article published on 01 July 2020

Second-order lattice Fokker-Planck algorithm from the trapezoidal rule

scientific article published on 5 September 2006

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode

scientific article published on 01 November 2019

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

scientific article published on 31 December 2012

Solvation of complex surfaces via molecular density functional theory

scientific article published on 14 December 2012

Solving the Fokker-Planck kinetic equation on a lattice.

scientific article published on 22 June 2006

Structural Transitions at Ionic Liquid Interfaces ⬇️

scientific article published on 04 December 2015

Structure and dynamics of water at a clay surface from molecular dynamics simulation

scientific article published on 24 June 2008

Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids

scientific article published on 01 October 2020

Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite

scientific article published on 12 June 2014

Study of a water-graphene capacitor with molecular density functional theory

scientific article published on 01 September 2019

Taylor dispersion with adsorption and desorption

scientific article published on 20 September 2012

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

scientific article published on 20 June 2017

Transport Properties of Li-TFSI Water-in-Salt Electrolytes

scientific article published on 02 December 2019

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

scientific article published in March 2014

Underscreening in ionic liquids: a first principles analysis

scientific article published on 22 December 2017

Unexpected coupling between flow and adsorption in porous media

scientific article published in 2015

Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations

scientific article published on 01 October 2020

List of works by Benjamin Rotenberg

A molecular density functional theory approach to electron transfer reactions

A molecular perspective on induced charges on a metallic surface

A multiscale approach to ion diffusion in clays: building a two-state diffusion-reaction scheme from microscopic dynamics

A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations

A transferable ab initio based force field for aqueous ions.

Accounting for adsorption and desorption in lattice Boltzmann simulations

Accurate quadrupolar NMR relaxation rates of aqueous cations from classical molecular dynamics

An analytical model for probing ion dynamics in clays with broadband dielectric spectroscopy

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

Charge fluctuations from molecular simulations in the constant-potential ensemble

Charge fluctuations in nanoscale capacitors.

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/HO Phase Diagram

Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface

Coarse-grained simulations of charge, current and flow in heterogeneous media

Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations.

Computer simulations of ionic liquids at electrochemical interfaces.

Confinement, Desolvation, And Electrosorption Effects on the Diffusion of Ions in Nanoporous Carbon Electrodes.

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

Daan Frenkel — An entropic career

Diffusion coefficient and shear viscosity of rigid water models

Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation

Dispersion of charged tracers in charged porous media

Dripplons as localized and superfast ripples of water confined between graphene sheets.

Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Efficient storage mechanisms for building better supercapacitors

Frequency-dependent dielectric permittivity of salt-free charged lamellar systems

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

Highly confined ions store charge more efficiently in supercapacitors

Ion dynamics in compacted clays: derivation of a two-state diffusion-reaction scheme from the lattice Fokker-Planck equation.

Ion-ion correlations across and between electrified graphene layers

Jean-Pierre Hansen – a stimulating history of simulating fluids

Lattice Boltzmann electrokinetics simulation of nanocapacitors

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

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Microscopic origin of the effect of substrate metallicity on interfacial free energies

Modeling the transport of water and ionic tracers in a micrometric clay sample

Molecular Hydrodynamics from Memory Kernels. ⬇️

Molecular Simulation of CO2- and CO3-Brine-Mineral Systems

Molecular diffusion between walls with adsorption and desorption

Molecular explanation for why talc surfaces can be both hydrophilic and hydrophobic.

Molecular simulation of aqueous solutions at clay surfaces

NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors

Numerical study of density functional theory with mean spherical approximation for ionic condensation in highly charged confined electrolytes

On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors

On the Gibbs–Thomson equation for the crystallization of confined fluids

On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water.

On the molecular origin of supercapacitance in nanoporous carbon electrodes

Pore network model of electrokinetic transport through charged porous media

Preparation of doublet, triangular, and tetrahedral colloidal clusters by controlled emulsification.

Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions

Reduced variance analysis of molecular dynamics simulations by linear combination of estimators

Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays

Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations

Second-order lattice Fokker-Planck algorithm from the trapezoidal rule

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

Solvation of complex surfaces via molecular density functional theory

Solving the Fokker-Planck kinetic equation on a lattice.

Structural Transitions at Ionic Liquid Interfaces ⬇️

Structure and dynamics of water at a clay surface from molecular dynamics simulation

Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids

Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite

Study of a water-graphene capacitor with molecular density functional theory

Taylor dispersion with adsorption and desorption

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

Transport Properties of Li-TFSI Water-in-Salt Electrolytes

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

Underscreening in ionic liquids: a first principles analysis

Unexpected coupling between flow and adsorption in porous media

Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations