Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.

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Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.

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2016 nî lūn-bûn

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2016年の論文

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年學術文章

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2016年學術文章

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Torque and atomic forces for C ...... rystal unit cell optimization.

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Torque and atomic forces for C ...... rystal unit cell optimization.

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Torque and atomic forces for C ...... rystal unit cell optimization.

@en

Torque and atomic forces for C ...... rystal unit cell optimization.

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Torque and atomic forces for C ...... rystal unit cell optimization.

@en

Torque and atomic forces for C ...... rystal unit cell optimization.

@nl

P1476

Torque and atomic forces for C ...... rystal unit cell optimization.

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P2093

Dennis M Elking

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

P2860

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

The Cambridge Structural Database: a quarter of a million crystal structures and rising

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Gaussian Multipole Model (GMM)

Atomic forces for geometry-dependent point multipole and gaussian multipole models.

Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions.

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

Molecular dynamics simulations of biomolecules.

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

P304

2067-2080

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P31

scholarly article

P356

10.1002/JCC.24427

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P433

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

P478

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

P577

2016-06-27T00:00:00Z

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P698

27349179

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