(Q47589406)

English

Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies

scientific article published in September 2006

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies (English)

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

parallel computing

1 reference

based on heuristic

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author name string

V Ganesh

1

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

Rameshwar K Dongare

2

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

P Balanarayan

3

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

Shridhar R Gadre

4

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

language of work or name

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publication date

1 September 2006

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

Journal of Chemical Physics

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

125

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

10

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

104109

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

Direct calculation of electron density in density-functional theory

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Density-matrix electronic-structure method with linear system-size scaling

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Ab initio quantum mechanical study of the binding energies of human estrogen receptor alpha with its ligands: an application of fragment molecular orbital method

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Comparison of fully optimized alpha- and 3(10)-helices with extended beta-strands. An ONIOM density functional theory study.

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Electronic structure of wet DNA.

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Ab Initio Geometry Determinations of Proteins. 1. Crambin

1 reference

https://api.crossref.org/works/10.1063%2F1.2339019

21 January 2018

Identifiers

10.1063/1.2339019

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/16999517

ResearchGate publication ID

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