about
Density-functional expansion methods: Grand challengesGeneralization of the electronic susceptibility for arbitrary molecular geometries.An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh EwaldImproved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Atomic forces for geometry-dependent point multipole and gaussian multipole models.Density-functional expansion methods: generalization of the auxiliary basis.Multipolar Ewald methods, 1: theory, accuracy, and performanceHPAM: Hirshfeld Partitioned Atomic MultipolesDirectional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentGeneralized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesClassical electrostatics for biomolecular simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.Efficient optimization of van der Waals parameters from bulk properties.Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals.Geometry-dependent atomic multipole models for the water molecule.Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation.A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodologyAMOEBA force field parameterization of the azabenzenes
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
Gaussian Multipole Model (GMM)
@ast
Gaussian Multipole Model (GMM)
@en
type
label
Gaussian Multipole Model (GMM)
@ast
Gaussian Multipole Model (GMM)
@en
prefLabel
Gaussian Multipole Model (GMM)
@ast
Gaussian Multipole Model (GMM)
@en
P2093
P2860
P356
P1476
Gaussian Multipole Model (GMM)
@en
P2093
Dennis M Elking
Jean-Philip Piquemal
Lee G Pedersen
Thomas A Darden
P2860
P304
P356
10.1021/CT900348B
P577
2010-01-01T00:00:00Z