VandeVondele, J
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Article
Andermatt, Samuel, Cha, J, Schiffmann, Florian ORCID: 0000-0002-1355-8084 and VandeVondele, J
(2016)
Combining linear-scaling DFT with subsystem DFT in born-oppenheimer and ehrenfest molecular dynamics simulations: From molecules to a virus in solution.
Journal of Chemical Theory and Computation, 12 (7).
3214 - 3227.
ISSN 1549-9618
Schiffmann, Florian ORCID: 0000-0002-1355-8084 and VandeVondele, J
(2015)
Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.
The Journal of Chemical Physics, 142 (24).
ISSN 0021-9606
Schiffmann, Florian ORCID: 0000-0002-1355-8084, VandeVondele, J, Hutter, J, Urakawa, A, Wirz, R and Baiker, A
(2010)
An atomistic picture of the regeneration process in dye sensitized solar cells.
Proceedings of the National Academy of Sciences of the United States of America, 107 (11).
4830 - 4833.
ISSN 0027-8424
Schiffmann, Florian ORCID: 0000-0002-1355-8084, Hutter, J and VandeVondele, J
(2008)
Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface.
Journal of Physics: Condensed Matter, 20 (6).
ISSN 0953-8984