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

Antzeko izenburuak

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