Joost VandeVondele

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Juerg HutterProfessor of Chemistry, University of ZurichVerifisert e-postadresse på chem.uzh.ch
Michiel SprikProfessor of Chemistry, University of CambridgeVerifisert e-postadresse på cam.ac.uk
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerifisert e-postadresse på epfl.ch
Matthias KrackMultiscale Materials Modelling Group, Paul Scherrer Institut (PSI)Verifisert e-postadresse på psi.ch
michele parrinelloDepartment of ChemistryVerifisert e-postadresse på phys.chem.ethz.ch
Alessandro LaioSISSAVerifisert e-postadresse på sissa.it
Marialore SulpiziRuhr Universität BochumVerifisert e-postadresse på ruhr-uni-bochum.de
Mauro Del BenBerkeley LabVerifisert e-postadresse på lbl.gov
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaVerifisert e-postadresse på umn.edu
marcella iannuzziUniversity of ZurichVerifisert e-postadresse på chem.uzh.ch
Jun Cheng (程俊）Xiamen UniversityVerifisert e-postadresse på xmu.edu.cn
Christopher J. MundyPacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
Jeroen A. van Bokhovenprofessor Heterogeneous Catalysis @ ETH Zurich and @ Paul Scherrer InstituteVerifisert e-postadresse på chem.ethz.ch
Thomas SchulthessProfessor of Physics, ETH Zurich; Director, Swiss Natl Supercomp Center (CSCS); Oak Ridge Natl LabVerifisert e-postadresse på ethz.ch
Yasin EkinciPaul Scherrer InstituteVerifisert e-postadresse på psi.ch
Atsushi UrakawaTU DelftVerifisert e-postadresse på tudelft.nl
Xiandong LiuState Key Laboratory for Mineral Deposits Research, School of Earth Sciences and EngineeringVerifisert e-postadresse på nju.edu.cn
Ben SlaterUniversity College LondonVerifisert e-postadresse på ucl.ac.uk
Mathieu LuisierETH ZurichVerifisert e-postadresse på iis.ee.ethz.ch
Hossein Bani-HashemianVerifisert e-postadresse på alumni.ethz.ch

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Joost VandeVondele

Deputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH Zurich

Verifisert e-postadresse på cscs.ch

high performance computing simulation and modelling quantum materials and chemistry


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
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	5570	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), 2007	4097	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	3151*	2014
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), 2020	2756	2020
Catalyst support effects on hydrogen spillover W Karim, C Spreafico, A Kleibert, J Gobrecht, J VandeVondele, Y Ekinci, ... Nature 541 (7635), 68-71, 2017	897	2017
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	792	2002
An efficient orbital transformation method for electronic structure calculations J VandeVondele, J Hutter The Journal of chemical physics 118 (10), 4365-4369, 2003	690	2003
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	627	2010
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), 2005	584	2005
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	430	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	393	2009
Materials Cloud, a platform for open computational science L Talirz, S Kumbhar, E Passaro, AV Yakutovich, V Granata, F Gargiulo, ... Scientific data 7 (1), 299, 2020	358	2020
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	353	2009
Ab initio molecular dynamics using hybrid density functionals M Guidon, F Schiffmann, J Hutter, J VandeVondele The Journal of chemical physics 128 (21), 2008	285	2008
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	252	2002
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	250	2014
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	233	2014
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	216	2012
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	199	2005
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, ... Adv. Mater 26 (13), 2052-2058, 2014	177	2014

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