J. VandeVondele

发表

Speed limits for acid-base chemistry in aqueous solutions.

Mateusz L. Donten, J. VandeVondele, P. Hamm, 2012, Chimia.

An efficient orbital transformation method for electronic structure calculations

J. VandeVondele, J. Hutter, 2003 .

Direct energy functional minimization under orthogonality constraints.

J. VandeVondele, J. Hutter, V. Weber, 2008, The Journal of chemical physics.

Canonical Adiabatic Free Energy Sampling (CAFES): A Novel Method for the Exploration of Free Energy Surfaces

J. VandeVondele, U. Rothlisberger, 2002 .

A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger, 2002 .

MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling

J. VandeVondele, M. D. Ben, J. Hutter, 2020, Handbook of Materials Modeling.

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

J. VandeVondele, J. Hutter, Mauro Del Ben, 2015, The Journal of chemical physics.

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

J. VandeVondele, J. Hutter, Mauro Del Ben, 2013, Journal of chemical theory and computation.

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

J. VandeVondele, J. Hutter, Mauro Del Ben, 2012, Journal of chemical theory and computation.

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

J. VandeVondele, Clelia Spreafico, 2014, Physical chemistry chemical physics : PCCP.

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

Joost VandeVondele, Jürg Hutter, J. VandeVondele, 2007, The Journal of chemical physics.

Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.

Joost VandeVondele, Daniel Sebastiani, Jürg Hutter, 2009, The journal of physical chemistry. B.

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

Joost VandeVondele, Jürg Hutter, Ben Slater, 2014, The journal of physical chemistry. B.

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

Joost VandeVondele, Manuel Guidon, Jürg Hutter, 2010, Journal of chemical theory and computation.

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger, 2002 .

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Bin Chen, Matthew J. McGrath, J. Ilja Siepmann, 2004 .

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

Joost VandeVondele, Fawzi Mohamed, Matthias Krack, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Joost VandeVondele, Michiel Sprik, Jun Cheng, 2014, Accounts of chemical research.

Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)

J. VandeVondele, Jun Cheng, M. Sulpizi, 2012 .

QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.

A. Laio, J. VandeVondele, J. Hutter, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Effect of counter ions on the silica oligomerization reaction.

A. Jansen, J. VandeVondele, T. Trinh, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

J. VandeVondele, E. Meijer, R. Lynden-Bell, 2006, The journal of physical chemistry. B.

Hybrid QM/MM Car—Parrinello Simulations of Catalytic and Enzymatic Reactions

A. Laio, S. Piana, J. VandeVondele, 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.

J. VandeVondele, P. Mcmurry, J. I. Siepmann, 2008, Journal of the American Chemical Society.

Structure and Mobility of Acetic Acid at the Anatase (101)/Acetonitrile Interface

J. VandeVondele, Clelia Spreafico, F. Schiffmann, 2014 .

Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface

J. VandeVondele, Jun Cheng, M. Sprik, 2014 .

Catalyst support effects on hydrogen spillover

J. VandeVondele, Y. Ekinci, J. Bokhoven, 2017, Nature.

Transport simulations with density-matrix-based real-time time-dependant density functional theory

M. Luisier, J. VandeVondele, S. Brück, 2017, 2017 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD).

Hydrogen forms in water by proton transfer to a distorted electron.

C. Schütte, J. VandeVondele, O. Marsalek, 2010, The journal of physical chemistry. B.

Calculation of redox properties: understanding short- and long-range effects in rubredoxin.

Joost VandeVondele, Michiel Sprik, Paolo Carloni, 2007, The journal of physical chemistry. B.

Efficient Linear-Scaling Density Functional Theory for Molecular Systems.

Joost VandeVondele, Jürg Hutter, Rustam Z Khaliullin, 2013, Journal of chemical theory and computation.

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Michele Parrinello, Joost VandeVondele, Jürg Hutter, 2005, Comput. Phys. Commun..

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Christian Plessl, Alfio Lazzaro, Joost VandeVondele, 2020, The Journal of chemical physics.

Ab initio molecular dynamics study of ascorbic acid in aqueous solution

J. VandeVondele, R. Valle, M. Sulpizi, 2007 .

cp2k: atomistic simulations of condensed matter systems

Joost VandeVondele, Marcella Iannuzzi, Florian Schiffmann, 2014 .

Insight into Fundamental, Overtone, and Combination IR Bands of Surface and Bulk Ba(NO3)2 by Ab Initio Molecular Dynamics

J. VandeVondele, A. Urakawa, A. Baiker, 2010 .

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water.

Joost VandeVondele, Michiel Sprik, Jun Cheng, 2012, The journal of physical chemistry letters.

Microcanonical RT-TDDFT simulations of realistically extended devices.

Joost VandeVondele, Mohammad Hossein Bani-Hashemian, Mathieu Luisier, 2018, The Journal of chemical physics.

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

A. Laio, J. VandeVondele, U. Rothlisberger, 2008, Proteins.

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

F. Uhlig, J. VandeVondele, O. Marsalek, 2012, Accounts of chemical research.

Chasing charge localization and chemical reactivity following photoionization in liquid water.

J. VandeVondele, P. Pieniazek, O. Marsalek, 2011, The Journal of chemical physics.

Materials Cloud, a platform for open computational science

Aliaksandr V. Yakutovich, Sebastiaan P. Huber, B. Smit, 2020, Scientific Data.

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

Joost VandeVondele, Ben Slater, J. VandeVondele, 2014, The journal of physical chemistry letters.

Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method

J. VandeVondele, M. Iannuzzi, Juerg Hutter, 2006 .

Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers

Joost VandeVondele, Mathieu Luisier, Mauro Calderara, 2015, SC15: International Conference for High Performance Computing, Networking, Storage and Analysis.

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

J. VandeVondele, J. Hutter, Mauro Del Ben, 2015, The Journal of chemical physics.

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

J. VandeVondele, J. Hutter, Mauro Del Ben, 2013, The journal of physical chemistry letters.

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

Joost VandeVondele, Michiel Sprik, Fawzi Mohamed, 2005, The Journal of chemical physics.

Reaction mechanism of caspases: Insights from QM/MM Car–Parrinello simulations

J. VandeVondele, U. Rothlisberger, P. Carloni, 2003, Proteins.

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

Michele Parrinello, Matthew J. McGrath, J. Ilja Siepmann, 2004, Comput. Phys. Commun..

Molecular Ordering at the Interface Between Liquid Water and Rutile TiO2(110)

J. VandeVondele, U. Diebold, Jun Cheng, 2015 .

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Joost VandeVondele, Manuel Guidon, Gustavo E. Scuseria, 2009, 0908.1340.

Electronic structure of the water dimer cation.

J. VandeVondele, P. Pieniazek, A. Krylov, 2008, The journal of physical chemistry. A.

Large scale simulation of pressure induced phase-field fracture propagation using Utopia

Joost VandeVondele, Alena Kopanicáková, Rolf Krause, 2020, CCF Transactions on High Performance Computing.

Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface

J. VandeVondele, Jun Cheng, M. Sprik, 2015 .

Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface

Jürg Hutter, J. VandeVondele, J. Hutter, 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

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

J. VandeVondele, M. Sulpizi, M. Sprik, 2006, Angewandte Chemie.

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

Joost VandeVondele, Urban Borštnik, Jürg Hutter, 2012, Journal of chemical theory and computation.

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

Joost VandeVondele, Michiel Sprik, J. VandeVondele, 2005, Physical chemistry chemical physics : PCCP.

Hydrogen Adsorption on Nanosized Platinum and Dynamics of Spillover onto Alumina and Titania

J. VandeVondele, Y. Ekinci, J. Bokhoven, 2017 .

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

J. VandeVondele, Jun Cheng, 2016, Physical review letters.

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

Joost VandeVondele, Vladimir V Rybkin, J. VandeVondele, 2019, Angewandte Chemie.

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties.

Joost VandeVondele, Vladimir V Rybkin, J. VandeVondele, 2017, The journal of physical chemistry letters.

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

Mateusz L. Donten, J. VandeVondele, P. Hamm, 2011, The journal of physical chemistry. B.

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

Joost VandeVondele, Michiel Sprik, J. VandeVondele, 2009, Journal of the American Chemical Society.

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

Joost VandeVondele, Manuel Guidon, Jürg Hutter, 2009, Journal of chemical theory and computation.

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

J VandeVondele, D Pan, A Michaelides, 2011, Nature materials.

Ab initio molecular dynamics using hybrid density functionals.

Joost VandeVondele, Manuel Guidon, Jürg Hutter, 2008, The Journal of chemical physics.

Decisive Role of Perimeter Sites in Silica-Supported Ag Nanoparticles in Selective Hydrogenation of CO2 to Methyl Formate in the Presence of Methanol.

J. VandeVondele, A. Urakawa, A. Kokalj, 2018, Journal of the American Chemical Society.

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

Peter Messmer, Joost VandeVondele, Jürg Hutter, 2015, Comput. Phys. Commun..

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

Joost VandeVondele, Ole Schütt, J. VandeVondele, 2018, Journal of chemical theory and computation.

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

Carey J. Johnson, A. Stemmer, P. Ceroni, 2014, Advanced materials.

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.

V Kapil, J VandeVondele, M Ceriotti, 2015, The Journal of chemical physics.

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

Joost VandeVondele, J. VandeVondele, Kurt Baarman, 2011, The Journal of chemical physics.

Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics.

P. Tavan, J. VandeVondele, G. Mathias, 2012, The journal of physical chemistry. A.

A generalized Poisson solver for first-principles device simulations.

Joost VandeVondele, Mohammad Hossein Bani-Hashemian, Mathieu Luisier, 2016, The Journal of chemical physics.

Excess Electrons and Interstitial Li Atoms in TiO2 Anatase: Properties of the (101) Interface

J. VandeVondele, Clelia Spreafico, 2015 .

Point defects at the ice (0001) surface

Joost VandeVondele, Matthew Watkins, Ben Slater, 2010, Proceedings of the National Academy of Sciences.

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

Joost VandeVondele, J. VandeVondele, S. Andermatt, 2016, Journal of chemical theory and computation.

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

Joost VandeVondele, Vladimir V Rybkin, J. VandeVondele, 2016, Journal of chemical theory and computation.

An atomistic picture of the regeneration process in dye sensitized solar cells

Atsushi Urakawa, Jürg Hutter, Alfons Baiker, 2010, Proceedings of the National Academy of Sciences.

Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics

J. VandeVondele, M. Sulpizi, M. Sprik, 2007 .

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

J. VandeVondele, Jun Cheng, M. Sprik, 2014, Angewandte Chemie.

Sparse matrix multiplication: The distributed block-compressed sparse row library

Joost VandeVondele, Jürg Hutter, Urban Borstnik, 2014, Parallel Comput..

Simulating fluid-phase equilibria of water from first principles.

Fawzi Mohamed, Matthias Krack, Jürg Hutter, 2006, The journal of physical chemistry. A.

Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface

Joost VandeVondele, Atsushi Urakawa, Jürg Hutter, 2010 .

Role of Water, CO2, and Noninnocent Ligands in the CO2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions

Joost VandeVondele, Christophe Copéret, J. VandeVondele, 2017 .

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

P. Ceroni, J. VandeVondele, R. Zenobi, 2014, Journal of the American Chemical Society.

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

J. VandeVondele, R. Rousseau, C. Mundy, 2012, The journal of physical chemistry letters.

Electron transfer properties from atomistic simulations and density functional theory

J. VandeVondele, M. Sulpizi, M. Sprik, 2007 .

On the Parallel I/O Optimality of Linear Algebra Kernels: Near-Optimal Matrix Factorizations

Alexandros Nikolaos Ziogas, Jens Eirik Saethre, T. Hoefler, 2021, SC21: International Conference for High Performance Computing, Networking, Storage and Analysis.

Red-blue pebbling revisited: near optimal parallel matrix-matrix multiplication

Torsten Hoefler, Joost VandeVondele, Maciej Besta, 2019, SC.

Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI

Alfio Lazzaro, Joost VandeVondele, Jürg Hutter, 2017, PASC.

COSTA: Communication-Optimal Shuffle and Transpose Algorithm with Process Relabeling pdf

Joost VandeVondele, Marko Kabi'c, Simon Pintarelli, 2021, ISC.

Efficient algorithms for large-scale quantum transport calculations.

Joost VandeVondele, Mohammad Hossein Bani-Hashemian, Mathieu Luisier, 2017, The Journal of chemical physics.

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

J. VandeVondele, Christopher Knight, T. Van Voorhis, 2016, ACS central science.

First-principles molecular dynamics of metallic systems

J. VandeVondele, A. Vita, 1999 .

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

Joost VandeVondele, Ursula Rothlisberger, J. VandeVondele, 2000 .

Solvation of p-coumaric acid in water.

P. Bolhuis, J. VandeVondele, E. Meijer, 2007, Journal of Physical Chemistry B.

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.

C. Schütte, J. VandeVondele, B. Schmidt, 2008, The journal of physical chemistry. A.

A variational definition of electrostatic potential derived charges

A. Laio, J. VandeVondele, F. Gervasio, 2004 .

Accelerating rare reactive events by means of a finite electronic temperature.

J. VandeVondele, U. Rothlisberger, 2002, Journal of the American Chemical Society.

GridTools: A framework for portable weather and climate applications

Joost VandeVondele, Mauro Bianco, Thomas C. Schulthess, 2021, SoftwareX.

Ab initio molecular dynamics using hybrid density functionals.

J. VandeVondele, J. Hutter, M. Guidon, 2008, The Journal of chemical physics.

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

J. VandeVondele, J. Hutter, M. Guidon, 2010, Journal of chemical theory and computation.