(Q34572698)

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

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scholarly article

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Europe PubMed Central

PubMed publication ID

3 August 2017

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

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Europe PubMed Central

PubMed publication ID

3 August 2017

Gerardo Andrés Cisneros

1

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G Andrés Cisneros

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Europe PubMed Central

PubMed publication ID

3 August 2017

author name string

Jean-Philip Piquemal

2

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Europe PubMed Central

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3 August 2017

Thomas A Darden

3

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3 August 2017

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publication date

1 November 2006

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Europe PubMed Central

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3 August 2017

Journal of Chemical Physics

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Europe PubMed Central

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3 August 2017

125

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Europe PubMed Central

PubMed publication ID

3 August 2017

18

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Europe PubMed Central

PubMed publication ID

3 August 2017

184101

1 reference

Europe PubMed Central

PubMed publication ID

3 August 2017

Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

Towards a force field based on density fitting

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

The GROMOS software for biomolecular simulation: GROMOS05.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

GROMACS: fast, flexible, and free

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

The Amber biomolecular simulation programs

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

Intermolecular electrostatic energies using density fitting

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

Auxiliary basis expansions for large-scale electronic structure calculations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

OPEP: a tool for the optimal partitioning of electric properties.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080839

7 July 2018

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Molecular Electronic-Structure Theory

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

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One- and two-electron integrals over cartesian gaussian functions

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

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Structure determination of organic molecules from diffraction data by simulated annealing

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Distributed polarizabilities obtained using a constrained density-fitting algorithm

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials.

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

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21 January 2018

Comparison of simple potential functions for simulating liquid water

1 reference

https://api.crossref.org/works/10.1063%2F1.2363374

21 January 2018

Physics of iron at Earth's core conditions

1 reference

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21 January 2018

Evaluation of atomic integrals for hybrid Gaussian type and plane-wave basis functions via the McMurchie-Davidson recursion formula

1 reference

https://pubmed.ncbi.nlm.nih.gov/17115732

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

1 reference

https://pubmed.ncbi.nlm.nih.gov/17115732

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers

1 reference

https://pubmed.ncbi.nlm.nih.gov/17115732

12 December 2020

based on heuristic

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Distributed Multipole Analysis: Stability for Large Basis Sets

1 reference

https://pubmed.ncbi.nlm.nih.gov/17115732

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1063/1.2363374

1 reference

Europe PubMed Central

PubMed publication ID

3 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

3 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

3 August 2017

ResearchGate publication ID

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