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Analytical second derivatives of the free energy in solution by polarizable continuum models

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Analytical second derivatives of the free energy in solution by polarizable continuum models (English)

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Vincenzo Barone

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Maurizio Cossi

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Maurizio Cossi

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language of work or name

English

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publication date

15 October 1998

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published in

Journal of Chemical Physics

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volume

109

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issue

15

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page(s)

6246-6254

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cites work

Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution

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21 January 2018

Reaction-Path Dynamics in Redundant Internal Coordinates

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Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

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21 January 2018

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

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Density-functional exchange-energy approximation with correct asymptotic behavior

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

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21 January 2018

A new mixing of Hartree–Fock and local density‐functional theories

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21 January 2018

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

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A scaled particle theory of aqueous and nonaqueous solutions

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Treatment of the outlying charge in continuum solvation models

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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21 January 2018

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10.1063/1.477265

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(Q57685450)

Analytical second derivatives of the free energy in solution by polarizable continuum models

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