검색결과 : 7건
| No. | Article |
|---|---|
| 1 |
Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations Jin HY, Goyal P, Das AK, Gaus M, Meuwly M, Cui Q Journal of Physical Chemistry B, 120(8), 1894, 2016 |
| 2 |
A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions Srinivasan SG, Goldman N, Tamblyn I, Hamel S, Gaus M Journal of Physical Chemistry A, 118(29), 5520, 2014 |
| 3 |
Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization Kaminski S, Giese TJ, Gaus M, York DM, Elstner M Journal of Physical Chemistry A, 116(36), 9131, 2012 |
| 4 |
Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions Kaminski S, Gaus M, Elstner M Journal of Physical Chemistry A, 116(48), 11927, 2012 |
| 5 |
Effect of Nitrogen Adsorption on the Mid-Infrared Spectrum of Water Clusters Hujo W, Gaus M, Schultze M, Kubar T, Grunenberg J, Elstner M, Bauerecker S Journal of Physical Chemistry A, 115(23), 6218, 2011 |
| 6 |
Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pK(a) and Infrared Spectra Goyal P, Ghosh N, Phatak P, Clemens M, Gaus M, Elstner M, Cui Q Journal of the American Chemical Society, 133(38), 14981, 2011 |
| 7 |
Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons Gaus M, Chou CP, Witek H, Elstner M Journal of Physical Chemistry A, 113(43), 11866, 2009 |