Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

Antzeko izenburuak

• Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory
  nork: Song, Lingchun, et al.
  Argitaratua: (2009)
• 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)
• Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
  nork: Isegawa, Miho, et al.
  Argitaratua: (2011)
• Quantum mechanical force field for water with explicit electronic polarization
  nork: Han, Jaebeom, et al.
  Argitaratua: (2013)
• The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
  nork: Xie, Wangshen, et al.
  Argitaratua: (2008)