Self-consistent reaction field theory

Tapia, O. and O. Goscinski. 1975. Self-consistent reaction field theory of solvent effects. Mol. Phys. 29, 1653. 

Tapia, O. and Johannin, G. An inhomogeneous self-consistent reaction field theory of protein core effects. Towards a quantum scheme for describing enzyme reactions, J.Chem.Phys., 75 (1981), 3624-3635... 

Tapia, O., Colonna, F. and Angyan, J. G. Generalized self-consistent reaction field theory in 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, J.ChimPhys., (1990), 875-903... 

Liu, Y.-P. and Newton, M. D. Solvent reorganization and donor/acceptor coupling in electron-transfer processes self-consistent reaction field theory and ab initio applications, J.Phys. Chem., 99 (1995), 12382-12386... 

F. Self-Consistent Reaction Field Theory Using Ab Initio Methods.237... 

Donor/Acceptor Coupling of Electron Transfer Processes Self-Consistent Reaction Field Theory and Ab Initio Applications. 

O. Tapia, F. Colonna, and J. G. Angyan, ]. Chim. Phys., 87, 875 (1990). 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. 

O. Tapia, /. Mol. Struct. (THEOCHEM), 226, 59 (1991). On the Theory of Solvent-Effect Representation. I. A Generalized Self-Consistent Reaction Field Theory. 

M. M. Karelson, T. Tamm, A. R. Katritzky, S. J. Cato, and M. C. Zerner, Tetrahedron Comput. Methodol., 2, 295 (1989). Molecular Orbital Calculations Applicable to Condensed Phases The Combination of Self-Consistent Reaction Field Theory with Semiempirical Quantum Chemical Models. 

A short overview of the quantum chemical and statistical physical methods of modelling the solvent effects in condensed disordered media is presented. In particular, the methods for the calculation of the electrostatic, dispersion and cavity formation contributions to the solvation energy of electroneutral solutes are considered. The calculated solvation free energies, proceeding from different geometrical shapes for the solute cavity are compared with the experimental data. The self-consistent reaction field theory has been used for a correct prediction of the tautomeric equilibrium constant of acetylacetone in different dielectric media,. Finally, solvent effects on the molecular geometry and charge distribution in condensed media are discussed. 

Tapia O and O Goscmski 1975 Self-Consistent Reaction Field Theory of Solvent Effects. Molecular Physics 29 1653-1661. 

In order to take into accotmt the electron correlation effects, another combination of the self-consistent reaction field theory with the configuration interaction formalism has been introduced as follows. Within this approach, the usual Cl wavefimction has been constructed as follows... 

Generalized Self-Consistent Reaction Field Theory... 

The theory of solvent-effects and some of its applications have been overviewed. The generalized self-consistent reaction field theory has been used to give a unified approach to quantum chemical calculations of subsystems embedded in a given milieu. The statistical mechanical theory of projected equation of motion has been briefly described. This theory underlies applications of molecular dynamics simulations to the study of solvent and thermal bath effects on carefully defined subsystems of interest. The relationship between different approaches used so far to calculate solvent effects and the general approach advocated by this reviewer has been established. Applications to molecular properties in a time independent framework have been presented. 

O. Tapia and G. /ohannin, /. Chem. Phys., 75, 3624 (1981). An Inhomogeneous Self-Consistent Reaction Field Theory of Protein Core Effects. Toward a Quantum Scheme for Describing Enzyme Reactions. 

N. J. Harris, T. Ohwada, and K. Lammertsma,/. Comput. Chem., 19,250 (1998). Protonation Enthalpies in Fluorosulfonic Acid Using Ab Initio Self-Consistent Reaction Field Theory. 

H. Houjou, M. Sakurai, and Y. Inoue,/. Chem. Phys., 107, 5652—5660 (1997). Theoretical Evaluation of Medium Effects on Absorption Maxima of Molecular Solutes. I. Formulation of a New Method Based on the Self-Consistent Reaction Field Theory. 

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