Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory
about
Trends in template/fragment-free protein structure predictionQuantum mechanical force field for hydrogen fluoride with explicit electronic polarizationOn the Interfragment Exchange in the X-Pol Method.Explicit polarization: a quantum mechanical framework for developing next generation force fields.Recent advances toward a general purpose linear-scaling quantum force fieldMultipolar Ewald methods, 2: applications using a quantum mechanical force fieldMultipolar Ewald methods, 1: theory, accuracy, and performanceDipole preserving and polarization consistent charges.Communication: 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.Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.Polarized Molecular Orbital Model Chemistry. I. Ab Initio FoundationsUsing multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationQuantum mechanical force field for water with explicit electronic polarization.Classical electrostatics for biomolecular simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.A theoretical view of protein dynamics.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.The multi-configuration self-consistent field method within a polarizable embedded framework.Systematic fragmentation of large molecules by annihilation.QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.On the applicability of fragmentation methods to conjugated pi systems within density functional framework.
P2860
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P2860
Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory
description
2009 nî lūn-bûn
@nan
2009 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Explicit polarization (X-Pol) ...... and density functional theory
@ast
Explicit polarization (X-Pol) ...... and density functional theory
@en
type
label
Explicit polarization (X-Pol) ...... and density functional theory
@ast
Explicit polarization (X-Pol) ...... and density functional theory
@en
prefLabel
Explicit polarization (X-Pol) ...... and density functional theory
@ast
Explicit polarization (X-Pol) ...... and density functional theory
@en
P2093
P2860
P356
P1476
Explicit polarization (X-Pol) ...... and density functional theory
@en
P2093
Jaebeom Han
Lingchun Song
Wangshen Xie
Yen-lin Lin
P2860
P304
11656-11664
P356
10.1021/JP902710A
P407
P577
2009-10-01T00:00:00Z