Extended polarization in third-order SCC-DFTB from chemical-potential equalization. - Wikidata - awgldk - TriplyDB

Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

http://www.wikidata.org/entity/Q36536626

about

Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models Gaussian polarizable-ion tight binding.Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Quantum mechanical force fields for condensed phase molecular simulations.Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.Density functional tight binding: values of semi-empirical methods in an ab initio era.Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.Description of non-covalent interactions in SCC-DFTB methods.Density functional tight binding.

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P2860

Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

http://www.wikidata.org/entity/Q36536626

description

2012 nî lūn-bûn

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name

Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

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Journal of Physical Chemistry A

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.

@en

P2093

Marcus Elstner

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Michael Gaus

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Steve Kaminski

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

Timothy J Giese

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P2860

Density-functional exchange-energy approximation with correct asymptotic behavior

Generalized Gradient Approximation Made Simple

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

QCRNA 1.0: a database of quantum calculations for RNA catalysis.

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9131-9141

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scholarly article

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10.1021/JP306239C

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36

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116

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2012-09-04T00:00:00Z

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3546173

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