12 July 2016

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

19 May 2020

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