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Numerical fitting of molecular properties to Hermite Gaussians.

Numerical fitting of molecular properties to Hermite Gaussians.

http://www.wikidata.org/entity/Q36628697

about

Gaussian Multipole Model (GMM)Atomic forces for geometry-dependent point multipole and gaussian multipole models.Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.Classical electrostatics for biomolecular simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications.

P2860

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P2860

Numerical fitting of molecular properties to Hermite Gaussians.

http://www.wikidata.org/entity/Q36628697

description

2007 nî lūn-bûn

@nan

2007年の論文

@ja

2007年論文

@yue

2007年論文

@zh-hant

2007年論文

@zh-hk

2007年論文

@zh-mo

2007年論文

@zh-tw

2007年论文

@wuu

2007年论文

@zh

2007年论文

@zh-cn

name

Numerical fitting of molecular properties to Hermite Gaussians.

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Numerical fitting of molecular properties to Hermite Gaussians.

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type

label

Numerical fitting of molecular properties to Hermite Gaussians.

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Numerical fitting of molecular properties to Hermite Gaussians.

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Numerical fitting of molecular properties to Hermite Gaussians.

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Numerical fitting of molecular properties to Hermite Gaussians.

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P1433

Journal of Physical Chemistry A

P1476

Numerical fitting of molecular properties to Hermite Gaussians.

@en

P2093

Dennis Elking

http://www.w3.org/2001/XMLSchema#string

Jean-Philip Piquemal

http://www.w3.org/2001/XMLSchema#string

Thomas A Darden

http://www.w3.org/2001/XMLSchema#string

P2860

The Amber biomolecular simulation programs

GROMACS: fast, flexible, and free

The GROMOS software for biomolecular simulation: GROMOS05.

Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.

Towards a force field based on density fitting.

Gaussian induced dipole polarization model.

Intermolecular electrostatic energies using density fitting.

Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations.

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution.

P304

12049-12056

http://www.w3.org/2001/XMLSchema#string

P31

scholarly article

P356

10.1021/JP074817R

http://www.w3.org/2001/XMLSchema#string

P407

P433

47

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P478

111

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P50

Gerardo Andrés Cisneros

P577

2007-11-01T00:00:00Z

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P5875

5873798

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17973464

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2366033

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