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

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

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

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LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase.Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models.Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method.Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.PyFREC: Software for Förster electronic coupling evaluation in molecular fragments.Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

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

http://www.wikidata.org/entity/Q34547951

description

2013 nî lūn-bûn

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2013 թուականի Յունուարին հրատարակուած գիտական յօդուած

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2013 թվականի հունվարին հրատարակված գիտական հոդված

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2013年の論文

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2013年論文

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2013年論文

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2013年論文

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name

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

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

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

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

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

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

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Journal of Computational Chemistry

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

@en

P2093

Andrew T B Gilbert

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

Debashree Ghosh

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

Dmytro Kosenkov

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

Ilya Kaliman

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

Joanna Flick

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Vitalii Vanovschi

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P2860

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods

Systematic optimization of long-range corrected hybrid density functionals

Tuned range-separated hybrids in density functional theory.

Accurate description of van der Waals complexes by density functional theory including empirical corrections.

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

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space.

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

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.

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1060-1070

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scholarly article

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10.1002/JCC.23223

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12

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34

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Lyudmila V. Slipchenko

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2013-01-15T00:00:00Z

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234134140

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23319180

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