Articles with public access mandates - Joost VandeVondeleLearn more
Not available anywhere: 5
Hydrogen adsorption on nanosized platinum and dynamics of spillover onto alumina and titania
C Spreafico, W Karim, Y Ekinci, JA van Bokhoven, J VandeVondele
The Journal of Physical Chemistry C 121 (33), 17862-17872, 2017
Mandates: European Commission
Efficient algorithms for large-scale quantum transport calculations
S Brück, M Calderara, MH Bani-Hashemian, J VandeVondele, M Luisier
The Journal of chemical physics 147 (7), 2017
Mandates: Swiss National Science Foundation
Role of Water, CO2, and Noninnocent Ligands in the CO2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio …
CS Praveen, A Comas-Vives, C Coperet, J VandeVondele
Organometallics 36 (24), 4908-4919, 2017
Mandates: Swiss National Science Foundation
Nuclear quantum effects on aqueous electron attachment and redox properties
VV Rybkin, J VandeVondele
The journal of physical chemistry letters 8 (7), 1424-1428, 2017
Mandates: Swiss National Science Foundation, European Commission
Microcanonical RT-TDDFT simulations of realistically extended devices
S Andermatt, MH Bani-Hashemian, F Ducry, S Brück, S Clima, G Pourtois, ...
The Journal of chemical physics 149 (12), 2018
Mandates: Swiss National Science Foundation, European Commission
Available somewhere: 46
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
Mandates: US Department of Energy, Swiss National Science Foundation, Natural Sciences …
Catalyst support effects on hydrogen spillover
W Karim, C Spreafico, A Kleibert, J Gobrecht, J VandeVondele, Y Ekinci, ...
Nature 541 (7635), 68-71, 2017
Mandates: Swiss National Science Foundation, European Commission
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
Mandates: German Research Foundation
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
Mandates: Swiss National Science Foundation, European Commission, Government of Italy
Ab initio molecular dynamics using hybrid density functionals
M Guidon, F Schiffmann, J Hutter, J VandeVondele
The Journal of chemical physics 128 (21), 2008
Mandates: Swiss National Science Foundation
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
Mandates: European Commission
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
Mandates: National Natural Science Foundation of China
Synthesis of two-dimensional analogues of copolymers by site-to-site transmetalation of organometallic monolayer sheets
Z Zheng, L Opilik, F Schiffmann, W Liu, G Bergamini, P Ceroni, LT Lee, ...
Journal of the American Chemical Society 136 (16), 6103-6110, 2014
Mandates: Swiss National Science Foundation
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
M Del Ben, J Hutter, J VandeVondele
The Journal of chemical physics 143 (5), 2015
Mandates: Swiss National Science Foundation, European Commission
The nature of excess electrons in anatase and rutile from hybrid DFT and RPA
C Spreafico, J VandeVondele
Physical Chemistry Chemical Physics 16 (47), 26144-26152, 2014
Mandates: European Commission
Protonation-dependent binding of ruthenium bipyridyl complexes to the anatase (101) surface
F Schiffmann, J VandeVondele, J Hutter, R Wirz, A Urakawa, A Baiker
The Journal of Physical Chemistry C 114 (18), 8398-8404, 2010
Mandates: Swiss National Science Foundation
Red-blue pebbling revisited: near optimal parallel matrix-matrix multiplication
G Kwasniewski, M Kabić, M Besta, J VandeVondele, R Solcà, T Hoefler
Proceedings of the International Conference for High Performance Computing …, 2019
Mandates: European Commission
An atomistic picture of the regeneration process in dye sensitized solar cells
F Schiffmann, J VandeVondele, J Hutter, A Urakawa, R Wirz, A Baiker
Proceedings of the National Academy of Sciences 107 (11), 4830-4833, 2010
Mandates: Swiss National Science Foundation
Aligning Electronic and Protonic Energy Levels of Proton‐Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
J Cheng, X Liu, JA Kattirtzi, J VandeVondele, M Sprik
Angewandte Chemie 126 (45), 12242-12246, 2014
Mandates: UK Engineering and Physical Sciences Research Council
Direct energy functional minimization under orthogonality constraints
V Weber, J VandeVondele, J Hutter, A Niklasson
The Journal of chemical physics 128 (8), 2008
Mandates: Swiss National Science Foundation
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