An empirical extrapolation scheme for efficient treatment of induced dipoles

Lignende værker

• Efficient treatment of induced dipoles
  af: Simmonett, Andrew C., et al.
  Udgivet: (2015)
• Mapping the Drude polarizable force field onto a multipole and induced dipole model
  af: Huang, Jing, et al.
  Udgivet: (2017)
• Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
  af: Mei, Ye, et al.
  Udgivet: (2015)
• An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
  af: Pickard, Frank C., et al.
  Udgivet: (2016)
• An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
  af: Simmonett, Andrew C., et al.
  Udgivet: (2014)