List of works - Joost VandeVondele

A Variational Definition of Electrostatic Potential Derived Charges

A comparison of accelerators for direct energy minimization in electronic structure calculations

scientific article published in June 2011

A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics

scientific article published on 11 January 2011

A generalized Poisson solver for first-principles device simulations.

scientific article published in January 2016

A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.

scientific article published on April 2005

Ab initio molecular dynamics simulation of a medium-sized water cluster anion: from an interior to a surface-located excess electron via a delocalized state.

scientific article published on 12 June 2008

Ab initio molecular dynamics using hybrid density functionals

scientific article published on 01 June 2008

Accelerating rare reactive events by means of a finite electronic temperature

scientific article published on 01 July 2002

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods ⬇️

scientific article published in February 2016

Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO₂

scientific article published on 23 July 2014

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

scientific article published on 09 November 2012

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

scientific article published on 01 July 2010

Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional

scientific article published on 25 February 2016

Catalyst support effects on hydrogen spillover.

scientific article published on January 2017

Chasing charge localization and chemical reactivity following photoionization in liquid water

scientific article

Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

scientific article

Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study

scientific article published in February 2008

Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

scientific article published on 25 August 2014

Decisive roles of perimeter sites in silica-supported Ag nanoparticles in selective hydrogenation of CO to methyl formate in the presence of methanol

scholarly article by Juan José Corral-Pérez et al published 15 October 2018 in Journal of the American Chemical Society

Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.

scientific article published in March 2006

Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory.

scientific article published on 7 January 2014

Direct energy functional minimization under orthogonality constraints.

scientific article published in February 2008

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory

scientific article published on 18 February 2019

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

scientific article published on 18 February 2019

Effect of counter ions on the silica oligomerization reaction

scientific article published on 01 August 2009

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

scientific article published on 26 September 2013

Efficient algorithms for large-scale quantum transport calculations.

scientific article published on August 2017

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.

scientific article published in June 2015

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

scientific article published on 28 May 2013

Electronic structure of the water dimer cation

scientific article published on 18 June 2008

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

scientific article

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

scientific article published in September 2015

From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.

scientific article published in March 2006

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

scientific article

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

scientific article published on 01 January 2010

Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters

scientific article published on 01 October 2008

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions

scientific article published in September 2005

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

scientific article published on 01 September 2009

Large variation of vacancy formation energies in the surface of crystalline ice

scientific article published on 01 October 2011

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

scientific article published on 14 March 2012

Liquid Water from First Principles: Investigation of Different Sampling Approaches

article by I-Feng W. Kuo et al published August 2004 in Journal of Physical Chemistry

Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation

scientific article published on 28 July 2018

Microcanonical RT-TDDFT simulations of realistically extended devices

scientific article published on 01 September 2018

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties

scientific article published on 15 March 2017

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV.

scientific article published on 17 November 2014

Point defects at the ice (0001) surface.

scientific article

Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network

scientific article

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.

scientific article published on August 2015

Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulations.

scientific article published in August 2003

Redox potentials and acidity constants from density functional theory based molecular dynamics

scientific article

Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

scientific article published on 01 November 2009

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

scientific article published on 24 September 2012

Simulating fluid-phase equilibria of water from first principles

scientific article published in January 2006

Solvation of p-coumaric acid in water.

scientific article published on 10 November 2007

Speed limits for acid-base chemistry in aqueous solutions

scientific article published on 01 January 2012

Spin-Unrestricted Second-Order Møller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids

scientific article

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics ⬇️

scientific article published on September 7, 2011

Synthesis of a Covalent Monolayer Sheet by Photochemical Anthracene Dimerization at the Air/Water Interface and its Mechanical Characterization by AFM Indentation

scientific article published on 17 December 2013

Synthesis of two-dimensional analogues of copolymers by site-to-site transmetalation of organometallic monolayer sheets.

scientific article published on 8 April 2014

The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion

scientific article published on 01 May 2009

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

scientific article published on 01 January 2005

The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.

scientific article

List of works by Joost VandeVondele

A Variational Definition of Electrostatic Potential Derived Charges

A comparison of accelerators for direct energy minimization in electronic structure calculations

A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics

A generalized Poisson solver for first-principles device simulations.

A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.

Ab initio molecular dynamics simulation of a medium-sized water cluster anion: from an interior to a surface-located excess electron via a delocalized state.

Ab initio molecular dynamics using hybrid density functionals

Accelerating rare reactive events by means of a finite electronic temperature

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods ⬇️

Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO₂

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional

Catalyst support effects on hydrogen spillover.

Chasing charge localization and chemical reactivity following photoionization in liquid water

Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study

Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

Decisive roles of perimeter sites in silica-supported Ag nanoparticles in selective hydrogenation of CO to methyl formate in the presence of methanol

Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.

Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory.

Direct energy functional minimization under orthogonality constraints.

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

Effect of counter ions on the silica oligomerization reaction

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

Efficient algorithms for large-scale quantum transport calculations.

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

Electronic structure of the water dimer cation

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Large variation of vacancy formation energies in the surface of crystalline ice

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation

Microcanonical RT-TDDFT simulations of realistically extended devices

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV.

Point defects at the ice (0001) surface.

Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.

Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulations.

Redox potentials and acidity constants from density functional theory based molecular dynamics

Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

Simulating fluid-phase equilibria of water from first principles

Solvation of p-coumaric acid in water.

Speed limits for acid-base chemistry in aqueous solutions

Spin-Unrestricted Second-Order Møller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics ⬇️

Synthesis of a Covalent Monolayer Sheet by Photochemical Anthracene Dimerization at the Air/Water Interface and its Mechanical Characterization by AFM Indentation

Synthesis of two-dimensional analogues of copolymers by site-to-site transmetalation of organometallic monolayer sheets.

The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.

Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles