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Browse by Author: Schiffmann, Florian

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Number of items: 16.

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

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, M, 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, M, 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