Joost VandeVondele
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Explore the profile of Joost VandeVondele including associated specialties, affiliations and a list of published articles.
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64
Citations
1543
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Recent Articles
1.
Zulian P, Kopanicakova A, Nestola M, Fink A, Fadel N, VandeVondele J, et al.
CCF Trans High Perform Comput
. 2022 Jan;
3(4):407-426.
PMID: 34993419
Non-linear phase field models are increasingly used for the simulation of fracture propagation problems. The numerical simulation of fracture networks of realistic size requires the efficient parallel solution of large...
2.
Kuhne T, Iannuzzi M, Del Ben M, Rybkin V, Seewald P, Stein F, et al.
J Chem Phys
. 2021 Mar;
152(19):194103.
PMID: 33687235
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel...
3.
Talirz L, Kumbhar S, Passaro E, Yakutovich A, Granata V, Gargiulo F, et al.
Sci Data
. 2020 Sep;
7(1):299.
PMID: 32901046
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services...
4.
Wilhelm J, VandeVondele J, Rybkin V
Angew Chem Int Ed Engl
. 2019 Feb;
58(12):3890-3893.
PMID: 30776181
The structure of the hydrated electron is a matter of debate as it evades direct experimental observation owing to the short life time and low concentrations of the species. Herein,...
5.
Andermatt S, Bani-Hashemian M, Ducry F, Bruck S, Clima S, Pourtois G, et al.
J Chem Phys
. 2018 Oct;
149(12):124701.
PMID: 30278661
In this paper, real-time time-dependent density functional theory (RT-TDDFT) calculations of realistically sized nanodevices are presented. These microcanonical simulations rely on a closed boundary approach based on recent advances in...
6.
Corral-Perez J, Bansode A, Praveen C, Kokalj A, Reymond H, Comas-Vives A, et al.
J Am Chem Soc
. 2018 Oct;
140(42):13884-13891.
PMID: 30269494
Methyl formate synthesis by hydrogenation of carbon dioxide in the presence of methanol offers a promising path to valorize carbon dioxide. In this work, silica-supported silver nanoparticles are shown to...
7.
Schutt O, VandeVondele J
J Chem Theory Comput
. 2018 Jun;
14(8):4168-4175.
PMID: 29957943
It is chemically intuitive that an optimal atom centered basis set must adapt to its atomic environment, for example by polarizing toward nearby atoms. Adaptive basis sets of small size...
8.
Bruck S, Calderara M, Bani-Hashemian M, VandeVondele J, Luisier M
J Chem Phys
. 2017 Aug;
147(7):074116.
PMID: 28830153
Massively parallel algorithms are presented in this paper to reduce the computational burden associated with quantum transport simulations from first-principles. The power of modern hybrid computer architectures is harvested in...
9.
Rybkin V, VandeVondele J
J Phys Chem Lett
. 2017 Mar;
8(7):1424-1428.
PMID: 28296416
Nuclear quantum effects (NQEs) on the reduction and oxidation properties of small aqueous species (CO, HO, and O) are quantified and rationalized by first-principles molecular dynamics and thermodynamic integration. Vertical...
10.
Karim W, Spreafico C, Kleibert A, Gobrecht J, VandeVondele J, Ekinci Y, et al.
Nature
. 2017 Jan;
541(7635):68-71.
PMID: 28054605
Hydrogen spillover is the surface migration of activated hydrogen atoms from a metal catalyst particle, on which they are generated, onto the catalyst support. The phenomenon has been much studied...