Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation M Sierka, A Hogekamp, R Ahlrichs The Journal of chemical physics 118 (20), 9136-9148, 2003 | 1141 | 2003 |
Wiley Interdiscip F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend Rev.: Comput. Mol. Sci 4 (2), 91-100, 2014 | 849 | 2014 |
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020 | 801 | 2020 |
Turbomole F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 91-100, 2014 | 537 | 2014 |
Application of semiempirical long‐range dispersion corrections to periodic systems in density functional theory T Kerber, M Sierka, J Sauer Journal of computational chemistry 29 (13), 2088-2097, 2008 | 333 | 2008 |
Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems J Sauer, M Sierka Journal of Computational Chemistry 21 (16), 1470-1493, 2000 | 298 | 2000 |
Aluminum Siting in Silicon‐Rich Zeolite Frameworks: A Combined High‐Resolution 27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics … S Sklenak, J Dědeček, C Li, B Wichterlová, V Gábová, M Sierka, J Sauer Angewandte Chemie International Edition 46 (38), 7286-7289, 2007 | 285 | 2007 |
Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study D Nachtigallová, P Nachtigall, M Sierka, J Sauer Physical Chemistry Chemical Physics 1 (8), 2019-2026, 1999 | 259 | 1999 |
Growth and structure of crystalline silica sheet on Ru (0001) D Löffler, JJ Uhlrich, M Baron, B Yang, X Yu, L Lichtenstein, L Heinke, ... Physical review letters 105 (14), 146104, 2010 | 255 | 2010 |
The atomic structure of a metal‐supported vitreous thin silica film L Lichtenstein, C Büchner, B Yang, S Shaikhutdinov, M Heyde, M Sierka, ... Angewandte Chemie-International Edition 51 (2), 404, 2012 | 254 | 2012 |
Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: <?format ?>A Two-Dimensional Network of Tetrahedra J Weissenrieder, S Kaya, JL Lu, HJ Gao, S Shaikhutdinov, HJ Freund, ... Physical review letters 95 (7), 076103, 2005 | 249 | 2005 |
Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics [ndash] shell-model potential approach based on DFT M Sierka, J Sauer Faraday Discussions 106, 41-62, 1997 | 239 | 1997 |
Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations S Sklenak, J Dědeček, C Li, B Wichterlova, V Gabova, M Sierka, J Sauer Physical Chemistry Chemical Physics 11 (8), 1237-1247, 2009 | 230 | 2009 |
Density functional study of palladium clusters P Nava, M Sierka, R Ahlrichs Physical Chemistry Chemical Physics 5 (16), 3372-3381, 2003 | 219 | 2003 |
Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach M Sierka, J Sauer The Journal of Chemical Physics 112 (16), 6983-6996, 2000 | 180 | 2000 |
Proton mobility in chabazite, faujasite, and ZSM-5 zeolite catalysts. Comparison based on ab initio calculations M Sierka, J Sauer The journal of physical chemistry B 105 (8), 1603-1613, 2001 | 162 | 2001 |
Quantum crystallography: Current developments and future perspectives A Genoni, L Bučinský, N Claiser, J Contreras‐García, B Dittrich, ... Chemistry–A European Journal 24 (43), 10881-10905, 2018 | 136 | 2018 |
Unexpected structures of aluminum oxide clusters in the gas phase M Sierka, J Dobler, J Sauer, G Santambrogio, M Brummer, L Woste, ... ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH- 46 (18), 3372, 2007 | 136 | 2007 |
Thin silica films on Ru (0001): monolayer, bilayer and three-dimensional networks of [SiO 4] tetrahedra B Yang, WE Kaden, X Yu, JA Boscoboinik, Y Martynova, L Lichtenstein, ... Physical Chemistry Chemical Physics 14 (32), 11344-11351, 2012 | 134 | 2012 |
Computational elucidation of the transition state shape selectivity phenomenon LA Clark, M Sierka, J Sauer Journal of the American Chemical Society 126 (3), 936-947, 2004 | 132 | 2004 |