Joost VandeVondele

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Juerg HutterProfessor of Chemistry, University of ZurichDirección de correo verificada de chem.uzh.ch
Michiel SprikProfessor of Chemistry, University of CambridgeDirección de correo verificada de cam.ac.uk
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryDirección de correo verificada de epfl.ch
Matthias KrackMultiscale Materials Modelling Group, Paul Scherrer Institut (PSI)Dirección de correo verificada de psi.ch
michele parrinelloDepartment of ChemistryDirección de correo verificada de phys.chem.ethz.ch
Alessandro LaioSISSADirección de correo verificada de sissa.it
Marialore SulpiziRuhr Universität BochumDirección de correo verificada de ruhr-uni-bochum.de
Mauro Del BenBerkeley LabDirección de correo verificada de lbl.gov
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaDirección de correo verificada de umn.edu
Jun Cheng (程俊）Xiamen UniversityDirección de correo verificada de xmu.edu.cn
Christopher J. MundyPacific Northwest National LaboratoryDirección de correo verificada de pnnl.gov
marcella iannuzziUniversity of ZurichDirección de correo verificada de chem.uzh.ch
Jeroen A. van Bokhovenprofessor Heterogeneous Catalysis @ ETH Zurich and @ Paul Scherrer InstituteDirección de correo verificada de chem.ethz.ch
Thomas SchulthessProfessor of Physics, ETH Zurich; Director, Swiss Natl Supercomp Center (CSCS); Oak Ridge Natl LabDirección de correo verificada de ethz.ch
Yasin EkinciPaul Scherrer InstituteDirección de correo verificada de psi.ch
Atsushi UrakawaTU DelftDirección de correo verificada de tudelft.nl
Xiandong LiuState Key Laboratory for Mineral Deposits Research, School of Earth Sciences and EngineeringDirección de correo verificada de nju.edu.cn
Ben SlaterUniversity College LondonDirección de correo verificada de ucl.ac.uk
Mathieu LuisierETH ZurichDirección de correo verificada de iis.ee.ethz.ch
Hossein Bani-HashemianDirección de correo verificada de alumni.ethz.ch

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Joost VandeVondele

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

Dirección de correo verificada de cscs.ch

high performance computing simulation and modelling quantum materials and chemistry


Título Ordenar por citas Ordenar por año Ordenar por título	Citado por Citado por	Año
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	5517	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	4026	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	3084*	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	2642	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	876	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	794	2002
An efficient orbital transformation method for electronic structure calculations J VandeVondele, J Hutter The Journal of chemical physics 118 (10), 4365-4369, 2003	677	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	617	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	586	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	428	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	395	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	349	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	346	2020
Ab initio molecular dynamics using hybrid density functionals M Guidon, F Schiffmann, J Hutter, J VandeVondele The Journal of chemical physics 128 (21), 2008	287	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	251	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	246	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	230	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	213	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	200	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	176	2014

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