(Q56866707)

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Incorporation of solvent effects into density functional calculations of molecular energies and geometries

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Incorporation of solvent effects into density functional calculations of molecular energies and geometries (English)

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author name string

Jan Andzelm

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1

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Christoph Kölmel

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2

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Andreas Klamt

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3

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English

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publication date

December 1995

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published in

Journal of Chemical Physics

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volume

103

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issue

21

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page(s)

9312-9320

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cites work

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

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21 January 2018

General parameterized SCF model for free energies of solvation in aqueous solution

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21 January 2018

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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21 January 2018

Self-Consistent Equations Including Exchange and Correlation Effects

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21 January 2018

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

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21 January 2018

Accurate and simple analytic representation of the electron-gas correlation energy

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21 January 2018

van der Waals Volumes and Radii

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https://api.crossref.org/works/10.1063%2F1.469990

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21 January 2018

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10.1063/1.469990

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(Q56866707)

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

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