| 1 |
32696649 | Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges. | 2020 Aug 27 |
4 |
| 2 |
33086809 | Analytical approach to phonon calculations in the SCC-DFTB framework. | 2020 Oct 14 |
3 |
| 3 |
33164521 | SCC-DFTB Parameters for Fe-C Interactions. | 2020 Nov 19 |
1 |
| 4 |
30849917 | An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. | 2019 Mar 7 |
5 |
| 5 |
28009877 | Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures. | 2017 Jan 18 |
2 |
| 6 |
28530728 | Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulse. | 2017 Aug 2 |
2 |
| 7 |
25490119 | Effect of stacking interactions on the thermodynamics and kinetics of lumiflavin: a study with improved density functionals and density functional tight-binding protocol. | 2015 Jan 8 |
1 |
| 8 |
19412906 | QM/MM calculation of solvent effects on absorption spectra of guanine. | 2010 Jan 15 |
2 |
| 9 |
20711513 | An implicit solvent model for SCC-DFTB with Charge-Dependent Radii. | 2010 Aug 10 |
3 |
| 10 |
17564420 | SCC-DFTB: what is the proper degree of self-consistency? | 2007 Jul 5 |
3 |
| 11 |
16502452 | Exceptional thermodynamic stability of DNA duplexes modified by nonpolar base analogues is due to increased stacking interactions and favorable solvation: Correlated ab initio calculations and molecular dynamics simulations. | 2006 Apr 24 |
1 |
| 12 |
16852081 | A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method. | 2005 May 12 |
3 |