Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method
about
Quantum mechanical force field for hydrogen fluoride with explicit electronic polarizationExplicit polarization: a quantum mechanical framework for developing next generation force fields.Multipolar Ewald methods, 2: applications using a quantum mechanical force fieldMultilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Quantum mechanical force field for water with explicit electronic polarization.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Quantum mechanical force fields for condensed phase molecular simulations.A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.
P2860
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P2860
Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method
description
2012 nî lūn-bûn
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2012年の論文
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2012年論文
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2012年論文
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2012年論文
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2012年論文
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2012年論文
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2012年论文
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2012年论文
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name
Communication: variational man ...... d explicit polarization method
@ast
Communication: variational man ...... d explicit polarization method
@en
type
label
Communication: variational man ...... d explicit polarization method
@ast
Communication: variational man ...... d explicit polarization method
@en
prefLabel
Communication: variational man ...... d explicit polarization method
@ast
Communication: variational man ...... d explicit polarization method
@en
P2860
P356
P1476
Communication: variational man ...... d explicit polarization method
@en
P2093
Yingjie Wang
P2860
P304
P356
10.1063/1.3688232
P407
P577
2012-02-01T00:00:00Z