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Browse by Author: VandeVondele, J

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Article

Andermatt, S, 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