Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation

ACS Symposium Series - Modeling the Hydrogen Bond ◽

10.1021/bk-1994-0569.ch003 ◽

1994 ◽

pp. 22-35 ◽

Author(s):

T. A. Keith ◽

M. J. Frisch

Keyword(s):

Field Model ◽

Reaction Field ◽

Explicit Solvent ◽

Self Consistent ◽

Solvent Molecules

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Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

The Journal of Physical Chemistry ◽

10.1021/j100057a012 ◽

1994 ◽

Vol 98 (6) ◽

pp. 1601-1607 ◽

Author(s):

Christophe Chipot ◽

Leonid G. Gorb ◽

Jean Louis Rivail

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Field Model ◽

The Self ◽

Ab Initio Study ◽

Reaction Field ◽

Self Consistent

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Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

Chemical Physics Letters ◽

10.1016/j.cplett.2017.10.036 ◽

2018 ◽

Vol 691 ◽

pp. 8-13 ◽

Author(s):

Shih-I Lu

Keyword(s):

Field Model ◽

Molecular Crystals ◽

Atomic Charges ◽

Reaction Field ◽

Organic Molecular Crystals ◽

Self Consistent

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Combined Density Functional, Self-Consistent Reaction Field Model of Solvation

The Journal of Physical Chemistry ◽

10.1021/j100003a014 ◽

1995 ◽

Vol 99 (3) ◽

pp. 921-924 ◽

Author(s):

Richard J. Hall ◽

Mark M. Davidson ◽

Neil A. Burton ◽

Ian H. Hillier

Keyword(s):

Density Functional ◽

Field Model ◽

Reaction Field ◽

Self Consistent

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The Self-Consistent Reaction Field Model for Molecular Computations in Solution

Theoretical and Computational Models for Organic Chemistry ◽

10.1007/978-94-011-3584-9_5 ◽

1991 ◽

pp. 79-92 ◽

Author(s):

Jean-Louis Rivail ◽

Daniel Rinaldi ◽

Manuel F. Ruiz-Lopez

Keyword(s):

Field Model ◽

The Self ◽

Reaction Field ◽

Self Consistent ◽

Molecular Computations

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A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0112-6 ◽

2006 ◽

Vol 116 (4-5) ◽

pp. 664-669 ◽

Author(s):

Daniel Rinaldi ◽

Alain Bouchy ◽

Jean-Louis Rivail

Keyword(s):

Vibrational Spectra ◽

Field Model ◽

Reaction Field ◽

Energy Derivatives ◽

Self Consistent

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A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives

The Journal of Chemical Physics ◽

10.1063/1.1635355 ◽

2004 ◽

Vol 120 (5) ◽

pp. 2343-2350 ◽

Author(s):

Daniel Rinaldi ◽

Alain Bouchy ◽

Jean-Louis Rivail ◽

Valerie Dillet

Keyword(s):

Field Model ◽

Reaction Field ◽

Energy Derivatives ◽

Self Consistent

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Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges

Journal of Chemical Theory and Computation ◽

10.1021/ct7001418 ◽

2007 ◽

Vol 3 (6) ◽

pp. 2011-2033 ◽

Author(s):

Aleksandr V. Marenich ◽

Ryan M. Olson ◽

Casey P. Kelly ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Field Model ◽

Nonaqueous Solutions ◽

Reaction Field ◽

Partial Charges ◽

Self Consistent

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Intramolecular electron correlation in the self-consistent reaction field model of solvation. A MP2/6-31G** ab initio study of the NH3HCl complex

Chemical Physics Letters ◽

10.1016/0009-2614(92)85302-q ◽

1992 ◽

Vol 191 (3-4) ◽

pp. 287-292 ◽

Author(s):

Christophe Chipot ◽

Daniel Rinaldi ◽

Jean-Louis Rivail

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Field Model ◽

The Self ◽

Ab Initio Study ◽

Reaction Field ◽

Self Consistent

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Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

Journal de Chimie Physique ◽

10.1051/jcp/1990870875 ◽

1990 ◽

Vol 87 ◽

pp. 875-903 ◽

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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Thermodynamic Perturbation Theory for Classical Systems Based on Self-Consistent Field Model

Ukrainian Journal of Physics ◽

10.15407/ujpe60.06.0553 ◽

2015 ◽

Vol 60 (6) ◽

pp. 553-560

Author(s):

Yu.M. Poluektov ◽

Keyword(s):

Perturbation Theory ◽

Field Model ◽

Thermodynamic Perturbation Theory ◽

Classical Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Thermodynamic Perturbation

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