| 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 | 4770 | 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 | 3247 | 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 | 2630* | 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 | 1441 | 2020 |
| 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 | 763 | 2002 |
| Catalyst support effects on hydrogen spillover W Karim, C Spreafico, A Kleibert, J Gobrecht, J VandeVondele, Y Ekinci, ... Nature 541 (7635), 68-71, 2017 | 650 | 2017 |
| An efficient orbital transformation method for electronic structure calculations J VandeVondele, J Hutter The Journal of chemical physics 118 (10), 4365-4369, 2003 | 583 | 2003 |
| 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 | 559 | 2005 |
| 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 | 503 | 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 | 419 | 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 | 381 | 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 | 296 | 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 | 253 | 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 | 243 | 2002 |
| 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 | 221 | 2020 |
| 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 | 203 | 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 | 199 | 2014 |
| 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 | 196 | 2005 |
| 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 | 189 | 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 | 166 | 2014 |
Juerg HutterProfessor of Chemistry, University of ZurichVerified email at chem.uzh.ch
