עקוב אחר
Joost VandeVondele
Joost VandeVondele
Deputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH Zurich
כתובת אימייל מאומתת בדומיין cscs.ch
כותרת
צוטט על ידי
צוטט על ידי
שנה
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
50232005
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
34872007
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
2765*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
18062020
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
7722002
Catalyst support effects on hydrogen spillover‏
W Karim, C Spreafico, A Kleibert, J Gobrecht, J VandeVondele, Y Ekinci, ...‏
Nature 541 (7635), 68-71, 2017‏
7332017
An efficient orbital transformation method for electronic structure calculations‏
J VandeVondele, J Hutter‏
The Journal of chemical physics 118 (10), 4365-4369, 2003‏
6132003
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
5662005
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
5422010
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
4222004
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
3872009
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
3192009
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
2702020
Ab initio molecular dynamics using hybrid density functionals‏
M Guidon, F Schiffmann, J Hutter, J VandeVondele‏
The Journal of chemical physics 128 (21), 2008‏
2662008
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
2482002
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
2162014
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
2062012
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
1982005
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
1942014
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
1722014
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מאמרים 1–20