| DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB) M Gaus, Q Cui, M Elstner Journal of chemical theory and computation 7 (4), 931-948, 2011 | 1065 | 2011 |
| Parametrization and benchmark of DFTB3 for organic molecules M Gaus, A Goez, M Elstner Journal of Chemical Theory and Computation 9 (1), 338-354, 2013 | 897 | 2013 |
| Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications M Gaus, X Lu, M Elstner, Q Cui Journal of chemical theory and computation 10 (4), 1518-1537, 2014 | 335 | 2014 |
| Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems M Kubillus, T Kubar, M Gaus, J Rezac, M Elstner Journal of chemical theory and computation 11 (1), 332-342, 2015 | 255 | 2015 |
| Density functional tight binding: application to organic and biological molecules M Gaus, Q Cui, M Elstner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 49-61, 2014 | 209 | 2014 |
| Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications X Lu, M Gaus, M Elstner, Q Cui The Journal of Physical Chemistry B 119 (3), 1062-1082, 2015 | 156 | 2015 |
| Automatized parametrization of SCC-DFTB repulsive potentials: Application to hydrocarbons M Gaus, CP Chou, H Witek, M Elstner The Journal of Physical Chemistry A 113 (43), 11866-11881, 2009 | 100 | 2009 |
| Parametrization of the SCC-DFTB Method for Halogens T Kubar, Z Bodrog, M Gaus, C Köhler, B Aradi, T Frauenheim, M Elstner Journal of Chemical Theory and Computation 9 (7), 2939-2949, 2013 | 65 | 2013 |
| Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pKa and Infrared Spectra P Goyal, N Ghosh, P Phatak, M Clemens, M Gaus, M Elstner, Q Cui Journal of the American Chemical Society 133 (38), 14981-14997, 2011 | 60 | 2011 |
| Extended polarization in third-order SCC-DFTB from chemical-potential equalization S Kaminski, TJ Giese, M Gaus, DM York, M Elstner The Journal of Physical Chemistry A 116 (36), 9131-9141, 2012 | 49 | 2012 |
| DFTB3 parametrization for copper: The importance of orbital angular momentum dependence of Hubbard parameters M Gaus, H Jin, D Demapan, AS Christensen, P Goyal, M Elstner, Q Cui Journal of Chemical Theory and Computation 11 (9), 4205-4219, 2015 | 37 | 2015 |
| QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2 K Welke, HC Watanabe, T Wolter, M Gaus, M Elstner Physical Chemistry Chemical Physics 15 (18), 6651-6659, 2013 | 35 | 2013 |
| Determination of a density functional tight binding model with an extended basis set and three-body repulsion for carbon under extreme pressures and temperatures N Goldman, S Goverapet Srinivasan, S Hamel, LE Fried, M Gaus, ... The Journal of Physical Chemistry C 117 (15), 7885-7894, 2013 | 30 | 2013 |
| Effect of nitrogen adsorption on the mid-infrared spectrum of water clusters W Hujo, M Gaus, M Schultze, T Kubar, J Grunenberg, M Elstner, ... The Journal of Physical Chemistry A 115 (23), 6218-6225, 2011 | 27 | 2011 |
| Vibrational Raman spectra from the self-consistent charge density functional tight binding method via classical time-correlation functions S Kaminski, M Gaus, P Phatak, D von Stetten, M Elstner, MA Mroginski Journal of Chemical Theory and Computation 6 (4), 1240-1255, 2010 | 26 | 2010 |
| Copper oxidation/reduction in water and protein: studies with dftb3/mm and valbond molecular dynamics simulations H Jin, P Goyal, AK Das, M Gaus, M Meuwly, Q Cui The Journal of Physical Chemistry B 120 (8), 1894-1910, 2016 | 23 | 2016 |
| Improved electronic properties from third-order SCC-DFTB with cost efficient post-scf extensions S Kaminski, M Gaus, M Elstner The Journal of Physical Chemistry A 116 (48), 11927-11937, 2012 | 23 | 2012 |
| A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions SG Srinivasan, N Goldman, I Tamblyn, S Hamel, M Gaus The Journal of Physical Chemistry A 118 (29), 5520-5528, 2014 | 20 | 2014 |
| Extension and Parametrization of an Approximate Density Functional Method for Organic and Biomolecules M Gaus Karlsruhe, Karlsruher Institut für Technologie (KIT), Diss., 2011, 2011 | 9 | 2011 |
| Proton storage site in bacteriorhodopsin: new insights from QM/MM simulations of microscopic pKa and infrared spectra P Goyal, N Ghosh, P Phatak, M Clemens, M Gaus, M Elstner, Q Cui Journal of the American Chemical Society 133 (38), 14981, 2011 | 7 | 2011 |
