Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

Παρόμοια τεκμήρια

• The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
  ανά: Xie, Wangshen, κ.ά.
  Έκδοση: (2008)
• Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
  ανά: Han, Jaebeom, κ.ά.
  Έκδοση: (2012)
• Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential
  ανά: Leverentz, Hannah R., κ.ά.
  Έκδοση: (2011)
• Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method
  ανά: Gao, Jiali, κ.ά.
  Έκδοση: (2012)
• Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory
  ανά: Song, Lingchun, κ.ά.
  Έκδοση: (2009)