DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)

Lignende værker

• Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization
  af: Yang, Yang, et al.
  Udgivet: (2008)
• A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions
  af: Hou, Guanhua, et al.
  Udgivet: (2012)
• Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water
  af: Goyal, Puja, et al.
  Udgivet: (2011)
• Density Functional Tight Binding: values of semi-empirical methods in an ab initio era
  af: Cui, Qiang, et al.
  Udgivet: (2014)
• An implicit solvent model for SCC-DFTB with Charge-Dependent Radii
  af: Hou, Guanhua, et al.
  Udgivet: (2010)