Exploring the Applicability of Density Functional Tight Binding to Transition Metal Ions. Parameterization for Nickel with the Spin-polarized DFTB3 model

Lignende værker

• Improvement of d-d interactions in Density Functional Tight Binding for Transition Metal Ions with a Ligand Field Model: Assessment of a DFTB3+U model on Nickel coordination compounds
  af: Stepanovic, Stepan, et al.
  Udgivet: (2020)
• DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
  af: Gaus, Michael, et al.
  Udgivet: (2012)
• 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)
• Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
  af: Gaus, Michael, et al.
  Udgivet: (2014)
• Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules
  af: Gruden, Maja, et al.
  Udgivet: (2017)