Self-consistent Reaction Field Methods

Self-consistent Reaction Field Methods: Cavities

Encyclopedia of Computational Chemistry ◽

10.1002/0470845015.cta004m ◽

2002 ◽

Author(s):

Valentin Gogonea

Keyword(s):

Field Methods ◽

Reaction Field ◽

Self Consistent

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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

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Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods

The Journal of Physical Chemistry A ◽

10.1021/jp012533f ◽

2002 ◽

Vol 106 (7) ◽

pp. 1327-1335 ◽

Cited By ~ 163

Author(s):

Jasna J. Klicić ◽

Richard A. Friesner ◽

Shi-Yi Liu ◽

Wayne C. Guida

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Accurate Prediction ◽

Acidity Constants ◽

Field Methods ◽

Functional Theory ◽

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 ◽

Cited By ~ 28

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Basis Sets ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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A multiconfigurational self‐consistent reaction‐field method

The Journal of Chemical Physics ◽

10.1063/1.454965 ◽

1988 ◽

Vol 89 (5) ◽

pp. 3086-3095 ◽

Cited By ~ 156

Author(s):

Kurt V. Mikkelsen ◽

Hans Ågren ◽

Hans Jo/rgen Aa. Jensen ◽

Trygve Helgaker

Keyword(s):

Field Method ◽

Reaction Field ◽

Self Consistent

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Self-consistent reaction field computation of the reactive characteristics of DNA bases in water

Biopolymers ◽

10.1002/bip.360331211 ◽

1993 ◽

Vol 33 (12) ◽

pp. 1851-1869 ◽

Cited By ~ 22

Author(s):

Modesto Orozco ◽

F. J. Luque

Keyword(s):

Dna Bases ◽

Reaction Field ◽

Field Computation ◽

Self Consistent

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Macroscopic solvent polarization-induced reorganization of the electron density in different excited states: A study on formaldehyde molecule by a multiconfiguration self-consistent reaction-field method

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)70:3<415::aid-qua1>3.0.co;2-x ◽

1998 ◽

Vol 70 (3) ◽

pp. 415-428

Author(s):

Chitrani Medhi ◽

S. P. Bhattacharyya

Keyword(s):

Electron Density ◽

Excited States ◽

Field Method ◽

Reaction Field ◽

Self Consistent ◽

Formaldehyde Molecule ◽

Solvent Polarization

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Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities

The Journal of Chemical Physics ◽

10.1063/1.481216 ◽

2000 ◽

Vol 112 (14) ◽

pp. 6152-6160 ◽

Cited By ~ 126

Author(s):

Thomas M. Nymand ◽

Per Linse

Keyword(s):

Atomic Charges ◽

Ewald Summation ◽

Field Methods ◽

Reaction Field

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The iterative self-consistent reaction-field method: The refractive index of pure water

International Journal of Quantum Chemistry ◽

10.1002/qua.22897 ◽

2010 ◽

Vol 111 (4) ◽

pp. 904-913 ◽

Cited By ~ 2

Author(s):

Kristian O. Sylvester-Hvid ◽

Kurt V. Mikkelsen ◽

Mark A. Ratner

Keyword(s):

Refractive Index ◽

Pure Water ◽

Field Method ◽

Reaction Field ◽

Self Consistent

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Self‐consistent reaction field calculations of photoelectron binding energies for solvated molecules

The Journal of Chemical Physics ◽

10.1063/1.456308 ◽

1989 ◽

Vol 90 (11) ◽

pp. 6422-6435 ◽

Cited By ~ 33

Author(s):

Carmen Medina‐Llanos ◽

Hans Ågren ◽

Kurt V. Mikkelsen ◽

Hans Jo/rgen Aa. Jensen

Keyword(s):

Binding Energies ◽

Reaction Field ◽

Self Consistent ◽

Solvated Molecules

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