Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

Lignende værker

• Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
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• The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
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• Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
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  Udgivet: (2011)
• Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems
  af: Kurbanov, Elbek K., et al.
  Udgivet: (2011)
• Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory
  af: Song, Lingchun, et al.
  Udgivet: (2009)