Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library. - Wikidata - awgldk - TriplyDB

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.

http://www.wikidata.org/entity/Q35419013

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Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models.

P2860

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P2860

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.

http://www.wikidata.org/entity/Q35419013

description

2014 nî lūn-bûn

@nan

2014 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած

@hyw

2014 թվականի նոյեմբերին հրատարակված գիտական հոդված

@hy

2014年の論文

@ja

2014年論文

@yue

2014年論文

@zh-hant

2014年論文

@zh-hk

2014年論文

@zh-mo

2014年論文

@zh-tw

2014年论文

@wuu

name

Hybrid MPI/OpenMP parallelizat ...... n the libefp software library.

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Hybrid MPI/OpenMP parallelizat ...... n the libefp software library.

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type

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Hybrid MPI/OpenMP parallelizat ...... n the libefp software library.

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Hybrid MPI/OpenMP parallelizat ...... n the libefp software library.

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Hybrid MPI/OpenMP parallelizat ...... n the libefp software library.

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Hybrid MPI/OpenMP parallelizat ...... n the libefp software library.

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P1433

Journal of Computational Chemistry

P1476

Hybrid MPI/OpenMP parallelizat ...... in the libefp software library

@en

P2093

Ilya A Kaliman

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

P2860

Effective fragment potential method in Q-CHEM: a guide for users and developers.

Advances in methods and algorithms in a modern quantum chemistry program package.

LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.

Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.

First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate

Accurate first principles model potentials for intermolecular interactions.

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.

Benzene-pyridine interactions predicted by the effective fragment potential method.

P304

129-135

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scholarly article

P356

10.1002/JCC.23772

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P433

2

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P478

36

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P50

Lyudmila V. Slipchenko

P577

2014-11-13T00:00:00Z

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P698

25394274

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