Joost VandeVondele
Joost VandeVondele
Deputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH Zurich
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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele, M Krack, F Mohamed, M Parrinello, T Chassaing, ...
Computer Physics Communications 167 (2), 103-128, 2005
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
J VandeVondele, J Hutter
The Journal of chemical physics 127 (11), 114105, 2007
cp2k: atomistic simulations of condensed matter systems
J Hutter, M Iannuzzi, F Schiffmann, J VandeVondele
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 15-25, 2014
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
A Laio, J VandeVondele, U Rothlisberger
The Journal of chemical physics 116 (16), 6941-6947, 2002
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 194103, 2020
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
J VandeVondele, F Mohamed, M Krack, J Hutter, M Sprik, M Parrinello
The Journal of chemical physics 122 (1), 014515, 2005
An efficient orbital transformation method for electronic structure calculations
J VandeVondele, J Hutter
The Journal of chemical physics 118 (10), 4365-4369, 2003
Catalyst support effects on hydrogen spillover
W Karim, C Spreafico, A Kleibert, J Gobrecht, J VandeVondele, Y Ekinci, ...
Nature 541 (7635), 68-71, 2017
Auxiliary density matrix methods for Hartree− Fock exchange calculations
M Guidon, J Hutter, J VandeVondele
Journal of chemical theory and computation 6 (8), 2348-2364, 2010
Liquid water from first principles: Investigation of different sampling approaches
IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ...
The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004
Isobaric− isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
J Schmidt, J VandeVondele, IFW Kuo, D Sebastiani, JI Siepmann, J Hutter, ...
The Journal of Physical Chemistry B 113 (35), 11959-11964, 2009
Robust periodic Hartree− Fock exchange for large-scale simulations using Gaussian basis sets
M Guidon, J Hutter, J VandeVondele
Journal of chemical theory and computation 5 (11), 3010-3021, 2009
D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations
A Laio, J VandeVondele, U Rothlisberger
The Journal of Physical Chemistry B 106 (29), 7300-7307, 2002
Ab initio molecular dynamics using hybrid density functionals
M Guidon, F Schiffmann, J Hutter, J VandeVondele
The Journal of chemical physics 128 (21), 214104, 2008
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods
J VandeVondele, M Sprik
Physical Chemistry Chemical Physics 7 (7), 1363-1367, 2005
Linear scaling self-consistent field calculations with millions of atoms in the condensed phase
J VandeVondele, U Borstnik, J Hutter
Journal of chemical theory and computation 8 (10), 3565-3573, 2012
Sparse matrix multiplication: The distributed block-compressed sparse row library
U Borštnik, J VandeVondele, V Weber, J Hutter
Parallel Computing 40 (5-6), 47-58, 2014
Synthesis of a covalent monolayer sheet by photochemical anthracene dimerization at the air/water interface and its mechanical characterization by AFM indentation
P Payamyar, K Kaja, C Ruiz‐Vargas, A Stemmer, DJ Murray, CJ Johnson, ...
Advanced materials 26 (13), 2052-2058, 2014
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
UF Röhrig, I Frank, J Hutter, A Laio, J VandeVondele, U Rothlisberger
ChemPhysChem 4 (11), 1177-1182, 2003
Redox potentials and acidity constants from density functional theory based molecular dynamics
J Cheng, X Liu, J VandeVondele, M Sulpizi, M Sprik
Accounts of Chemical Research 47 (12), 3522-3529, 2014
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