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

Richard J. Hall; Mark M. Davidson; Neil A. Burton; Ian H. Hillier

doi:10.1021/j100003a014

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 ◽

Cited By ~ 28

Author(s):

Richard J. Hall ◽

Mark M. Davidson ◽

Neil A. Burton ◽

Ian H. Hillier

Keyword(s):

Density Functional ◽

Field Model ◽

Reaction Field ◽

Self Consistent

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 ◽

Cited By ~ 13

Author(s):

T. A. Keith ◽

M. J. Frisch

Keyword(s):

Field Model ◽

Reaction Field ◽

Explicit Solvent ◽

Self Consistent ◽

Solvent Molecules

Prototropic tautomerism of imidazolone in aqueous solution: a density functional approach using the combined discrete/self-consistent reaction field (SCRF) models

Journal of Molecular Modeling ◽

10.1007/s00894-005-0242-0 ◽

2005 ◽

Vol 11 (2) ◽

pp. 167-173 ◽

Cited By ~ 11

Author(s):

Yi Ren ◽

Ming Li ◽

Ning-Bew Wong

Keyword(s):

Aqueous Solution ◽

Density Functional ◽

Functional Approach ◽

Prototropic Tautomerism ◽

Reaction Field ◽

Self Consistent

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 ◽

Cited By ~ 41

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

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 ◽

Cited By ~ 3

Author(s):

Shih-I Lu

Keyword(s):

Field Model ◽

Molecular Crystals ◽

Atomic Charges ◽

Reaction Field ◽

Organic Molecular Crystals ◽

Self Consistent

Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study

Theoretical Chemistry Accounts ◽

10.1007/s002140000187 ◽

2000 ◽

Vol 105 (1) ◽

pp. 68-76 ◽

Cited By ~ 24

Author(s):

A. L. Magalhães ◽

S. R. R. S. Madaíl ◽

M. J. Ramos

Keyword(s):

Density Functional Theory ◽

Raman Spectrum ◽

Field Study ◽

Density Functional ◽

Functional Theory ◽

Reaction Field ◽

Self Consistent

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 ◽

Cited By ~ 14

Author(s):

Jean-Louis Rivail ◽

Daniel Rinaldi ◽

Manuel F. Ruiz-Lopez

Keyword(s):

Field Model ◽

The Self ◽

Reaction Field ◽

Self Consistent ◽

Molecular Computations

Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method

International Journal of Quantum Chemistry ◽

10.1002/qua.560560603 ◽

1995 ◽

Vol 56 (6) ◽

pp. 663-668 ◽

Cited By ~ 15

Author(s):

Tzonka Mineva ◽

Nino Russo ◽

Marirosa Toscano

Keyword(s):

Field Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Reaction Field ◽

Gaussian Density ◽

Self Consistent

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 ◽

Cited By ~ 16

Author(s):

Daniel Rinaldi ◽

Alain Bouchy ◽

Jean-Louis Rivail

Keyword(s):

Vibrational Spectra ◽

Field Model ◽

Reaction Field ◽

Energy Derivatives ◽

Self Consistent

Solvation Effects of Complex Anions in Cryolite Melt

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19991385 ◽

1999 ◽

Vol 64 (9) ◽

pp. 1385-1392

Author(s):

Štefan Varga ◽

Pavel Mach ◽

Ladislav Turi Nagy

Keyword(s):

Density Functional ◽

Equilibrium Constants ◽

A Posteriori ◽

Solvation Effects ◽

Reaction Field ◽

Hartree Fock ◽

Solvation Energies ◽

Self Consistent ◽

Complex Anions

Equilibrium constants of the main dissociation scheme of cryolite complex anions and corresponding solvation energies are calculated using both the Hartree-Fock and density-functional schemes with direct inclusion of the reaction field into the Hamiltonian in a self-consistent way. The results are compared with previous a posteriori static-reaction-field calculations.

Density Functional Theory Study of Fe(IV) d−d Optical Transitions in Active-Site Models of Class I Ribonucleotide Reductase Intermediate X with Vertical Self-Consistent Reaction Field Methods

Inorganic Chemistry ◽

10.1021/ic060566+ ◽

2006 ◽

Vol 45 (21) ◽

pp. 8533-8542 ◽

Cited By ~ 16

Author(s):

Wen-Ge Han ◽

Tiqing Liu ◽

Timothy Lovell ◽

Louis Noodleman

Keyword(s):

Density Functional Theory ◽

Ribonucleotide Reductase ◽

Active Site ◽

Density Functional ◽

Optical Transitions ◽

Density Functional Theory Study ◽

Field Methods ◽

Functional Theory ◽

Reaction Field ◽

Self Consistent