Article

Kühne, Thomas D, Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V, Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z, Schütt, Ole, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borštnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K, Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J, Plessl, Christian, Watkins, Matt, Vandevondele, J, Krack, Matthias and Hutter, J (2020) CP2K: an electronic structure and molecular dynamics software package - Quickstep: efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152 (19). ISSN 0021-9606

Hutter, J, Iannuzzi, Marcella, Schiffmann, Florian ORCID: 0000-0002-1355-8084 and Vandevondele, J (2014) Cp2k: atomistic simulations of condensed matter systems. Wiley Interdisciplinary Reviews: Computational Molecular Science, 4 (1). 15 - 25. ISSN 1759-0884

Schiffmann, Florian ORCID: 0000-0002-1355-8084, Vandevondele, J, Hutter, J, Wirz, R, Urakawa, A and Baiker, A (2010) Protonation-dependent binding of ruthenium bipyridyl complexes to the anatase(101) surface. Journal of Physical Chemistry C, 114 (18). 8398 - 8404. ISSN 1932-7447

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

Guidon, Manuel, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Hutter, J and Vandevondele, J (2008) Ab initio molecular dynamics using hybrid density functionals. Journal of Chemical Physics, 128 (21). ISSN 0021-9606

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