(Q57685373)

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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

scientific article published in July 2002

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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution (English)

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Maurizio Cossi

1

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Vincenzo Barone

series ordinal

4

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Vincenzo Barone

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Giovanni Scalmani

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2

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Nadia Rega

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3

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language of work or name

English

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publication date

July 2002

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published in

Journal of Chemical Physics

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volume

117

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issue

1

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page(s)

43-54

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cites work

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

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https://api.crossref.org/works/10.1063%2F1.1480445

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21 January 2018

A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method

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https://api.crossref.org/works/10.1063%2F1.1480445

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21 January 2018

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

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https://api.crossref.org/works/10.1063%2F1.1480445

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21 January 2018

Polarizable dielectric model of solvation with inclusion of charge penetration effects

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21 January 2018

Excited states and solvatochromic shifts within a nonequilibrium solvation approach:A new formulation of the integral equation formalism method at the selfconsistent field, configuration interaction, and multiconfiguration self-consistent field level

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21 January 2018

van der Waals Volumes and Radii

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21 January 2018

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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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

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

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21 January 2018

Analytical derivatives for geometry optimization in solvation continuum models. I. Theory

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21 January 2018

The solvation reaction field for a hydrogen atom in a dielectric continuum

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21 January 2018

Reaction field treatment of charge penetration

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reference URL

https://api.crossref.org/works/10.1063%2F1.1480445

retrieved

21 January 2018

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DOI

10.1063/1.1480445

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(Q57685373)

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

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