(Q51711705)

10 April 2018

title

Continuous surface charge polarizable continuum models of solvation. I. General formalism. (English)

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author name string

Giovanni Scalmani

series ordinal

1

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Michael J Frisch

series ordinal

2

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language of work or name

English

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publication date

1 March 2010

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Journal of Chemical Physics

published in

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volume

132

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issue

11

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page(s)

114110

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

cites work

1 reference

Quantum mechanical continuum solvation models.

21 January 2018

1 reference

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

21 January 2018

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New formulation and implementation for volume polarization in dielectric continuum theory.

21 January 2018

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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

21 January 2018

1 reference

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

21 January 2018

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Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies.

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

21 January 2018

1 reference

Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)]

21 January 2018

1 reference

The escaped charge problem in solvation continuum models

21 January 2018

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Solution of the linearized Poisson-Boltzmann equation.

21 January 2018

1 reference

GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume

21 January 2018

1 reference

Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation.

21 January 2018

1 reference

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation.

21 January 2018

1 reference

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution.

21 January 2018

1 reference

Analytical molecular surface calculation

21 January 2018

1 reference

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

21 January 2018

1 reference

A fast algorithm for particle simulations

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

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Force fields for protein simulations

21 January 2018

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

21 January 2018

1 reference

Polarizable dielectric model of solvation with inclusion of charge penetration effects

21 January 2018

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Reaction field treatment of charge penetration

21 January 2018

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Simulation of volume polarization in reaction field theory

21 January 2018

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Comparison of solvent reaction field representations

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3359469

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