Intermolecular electrostatic energies using density fitting.
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Generalization of the electronic susceptibility for arbitrary molecular geometries.Gaussian Multipole Model (GMM)Atomic forces for geometry-dependent point multipole and gaussian multipole models.Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.Towards a force field based on density fitting.Numerical fitting of molecular properties to Hermite Gaussians.LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functionsExtension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities.Contracted auxiliary Gaussian basis integral and derivative evaluation.Classical electrostatics for biomolecular simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsLimiting assumptions in molecular modeling: electrostatics.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.
P2860
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P2860
Intermolecular electrostatic energies using density fitting.
description
article científic
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article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on July 2005
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Intermolecular electrostatic energies using density fitting.
@en
Intermolecular electrostatic energies using density fitting.
@nl
type
label
Intermolecular electrostatic energies using density fitting.
@en
Intermolecular electrostatic energies using density fitting.
@nl
prefLabel
Intermolecular electrostatic energies using density fitting.
@en
Intermolecular electrostatic energies using density fitting.
@nl
P2093
P2860
P356
P1476
Intermolecular electrostatic energies using density fitting.
@en
P2093
G Andrés Cisneros
Jean-Philip Piquemal
Thomas A Darden
P2860
P304
P356
10.1063/1.1947192
P407
P577
2005-07-01T00:00:00Z