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

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

Pyzer-Knapp, EO, Thompson, HPG, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Jelfs, KE, Chong, SY, Little, MA, Cooper, AI and Day, GM (2014) Predicted crystal energy landscapes of porous organic cages. Chemical Science, 5 (6). 2235 - 2245. ISSN 2041-6520

Zheng, Z, Opilik, L, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Liu, W, Bergamini, G, Ceroni, P, Lee, LT, Schütz, A, Sakamoto, J, Zenobi, R, Vandevondele, J and Schlüter, AD (2014) Synthesis of two-dimensional analogues of copolymers by site-to-site transmetalation of organometallic monolayer sheets. Journal of the American Chemical Society, 136 (16). 6103 - 6110. ISSN 0002-7863

Payamyar, P, Kaja, K, Ruiz-Vargas, C, Stemmer, A, Murray, DJ, Johnson, CJ, King, BT, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Vandevondele, J, Renn, A, Götzinger, S, Ceroni, P, Schütz, A, Lee, LT, Zheng, Z, Sakamoto, J and Schlüter, AD (2014) Synthesis of a covalent monolayer sheet by photochemical anthracene dimerization at the air/water interface and its mechanical characterization by AFM indentation. Advanced Materials, 26 (13). 2052 - 2058. ISSN 0935-9648

Spreafico, C, Schiffmann, Florian ORCID: 0000-0002-1355-8084 and Vandevondele, J (2014) Structure and mobility of acetic acid at the anatase (101)/acetonitrile interface. Journal of Physical Chemistry C, 118 (12). 6251 - 6260. ISSN 1932-7447

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

Sayers, R, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Fearn, S, Kilner, JA, Slater, B, Romani, S, Tatham, DJ, Claridge, JB, Corà, F and Rosseinsky, MJ (2013) Internal Activation Strain and Oxygen Mobility in a Thermally Stable Layered Fe3+ Oxide. Chemistry of Materials, 25 (17). 3441 - 3457. ISSN 0897-4756

Walsh, A, Catlow, CRA, Galvelis, R, Scanlon, DO, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Sokol, AA and Woodley, SM (2012) Prediction on the existence and chemical stability of cuprous fluoride. Chemical Science, 3 (8). 2565 - 2569. ISSN 2041-6520

Li, MR, Adem, U, McMitchell, SRC, Xu, Z, Thomas, CI, Warren, JE, Giap, DV, Niu, H, Wan, X, Palgrave, RG, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Cora, F, Slater, B, Burnett, TL, Cain, MG, Abakumov, AM, Van Tendeloo, G, Thomas, MF, Rosseinsky, MJ and Claridge, JB (2012) A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature. Journal of the American Chemical Society, 134 (8). 3737 - 3747. ISSN 0002-7863

Jones, JTA, Hasell, T, Wu, X, Bacsa, J, Jelfs, KE, Schmidtmann, M, Chong, SY, Adams, DJ, Trewin, A, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Cora, F, Slater, B, Steiner, A, Day, GM and Cooper, AI (2011) Modular and predictable assembly of porous organic molecular crystals. Nature, 474 (7351). 367 - 371. ISSN 0028-0836

Jelfs, KE, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Jones, JTA, Slater, B, Cora, F and Cooper, AI (2011) Conformer interconversion in a switchable porous organic cage. Physical Chemistry Chemical Physics, 13 (45). 20081 - 20085. ISSN 1463-9076

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