about
Explicit polarization: a quantum mechanical framework for developing next generation force fields.Multipolar Ewald methods, 2: applications using a quantum mechanical force fieldCommunication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization methodOptimization of the explicit polarization (X-Pol) potential using a hybrid density functional.Multilevel 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.Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.Quantum mechanical force fields for condensed phase molecular simulations.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.
P2860
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P2860
description
2010 nî lūn-bûn
@nan
2010 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
On the Interfragment Exchange in the X-Pol Method.
@ast
On the Interfragment Exchange in the X-Pol Method.
@en
On the Interfragment Exchange in the X-Pol Method.
@nl
type
label
On the Interfragment Exchange in the X-Pol Method.
@ast
On the Interfragment Exchange in the X-Pol Method.
@en
On the Interfragment Exchange in the X-Pol Method.
@nl
prefLabel
On the Interfragment Exchange in the X-Pol Method.
@ast
On the Interfragment Exchange in the X-Pol Method.
@en
On the Interfragment Exchange in the X-Pol Method.
@nl
P2093
P2860
P356
P1476
On the Interfragment Exchange in the X-Pol Method.
@en
P2093
Alessandro Cembran
Lingchun Song
Yingjie Wang
P2860
P304
P356
10.1021/CT100268P
P577
2010-01-01T00:00:00Z