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

Jasna J. Klicić; Richard A. Friesner; Shi-Yi Liu; Wayne C. Guida

doi:10.1021/jp012533f

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

Download Full-text

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

Download Full-text

Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.2751164 ◽

2007 ◽

Vol 127 (4) ◽

pp. 045105 ◽

Cited By ~ 6

Author(s):

Piet Th. van Duijnen ◽

Shannon N. Greene ◽

Nigel G. J. Richards

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Functional Theory ◽

Reaction Field ◽

Dependent Density

Download Full-text

The influence of the geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock–self consistent field methods

Journal of Molecular Catalysis A Chemical ◽

10.1016/s1381-1169(97)00191-x ◽

1998 ◽

Vol 129 (2-3) ◽

pp. 287-295 ◽

Cited By ~ 5

Author(s):

S Krishnamurty ◽

S Pal ◽

R Vetrivel ◽

A.K Chandra ◽

A Goursot ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Geometric Parameters ◽

Field Methods ◽

Functional Theory ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

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

Download Full-text

Absorption, resonance, and near-resonance Raman studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self-consistent field methods

International Journal of Quantum Chemistry ◽

10.1002/qua.20941 ◽

2006 ◽

Vol 106 (8) ◽

pp. 1736-1748 ◽

Cited By ~ 19

Author(s):

Marcin Makowski ◽

Marek T. Pawlikowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Field Methods ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Near Resonance ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

Biopolymers ◽

10.1002/(sici)1097-0282(199805)45:6<405::aid-bip1>3.0.co;2-t ◽

1998 ◽

Vol 45 (6) ◽

pp. 405-425 ◽

Cited By ~ 12

Author(s):

Nohad Gresh ◽

Gilles Tiraboschi ◽

Dennis R. Salahub

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Organic Solvents ◽

Density Functional ◽

Functional Theory ◽

Reaction Field ◽

Consistent Field ◽

Self Consistent ◽

Conformational Properties ◽

Self Consistent Field

Download Full-text

Incorporating Protein Environments in Density Functional Theory: A Self-Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase

The Journal of Physical Chemistry A ◽

10.1021/jp980753w ◽

1998 ◽

Vol 102 (31) ◽

pp. 6311-6324 ◽

Cited By ~ 75

Author(s):

Jian Li ◽

Melanie R. Nelson ◽

Chun Y. Peng ◽

Donald Bashford ◽

Louis Noodleman

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Field Calculation ◽

Redox Potentials ◽

Functional Theory ◽

Reaction Field ◽

Self Consistent

Download Full-text

Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

The Journal of Chemical Physics ◽

10.1063/5.0057506 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024117

Author(s):

Daniel Borgis ◽

Sohvi Luukkonen ◽

Luc Belloni ◽

Guillaume Jeanmairet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Prediction ◽

Free Energies ◽

Functional Theory ◽

Molecular Density ◽

Bridge Functional

Download Full-text

Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/jp710093w ◽

2008 ◽

Vol 112 (11) ◽

pp. 2428-2436 ◽

Cited By ~ 38

Author(s):

Michael Bühl ◽

Nicolas Sieffert ◽

Volodymyr Golubnychiy ◽

Georges Wipff

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chloro Complexes

Download Full-text

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00768c ◽

2018 ◽

Vol 20 (15) ◽

pp. 10132-10141 ◽

Cited By ~ 2

Author(s):

Pan Du ◽

Yuan Gao ◽

Ping Wu ◽

Chenxin Cai

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Reaction ◽

Methanol Decomposition ◽

Density Functional Theory Study ◽

Functional Theory ◽

Detailed Mechanism ◽

Self Consistent ◽

Periodic Dft Calculations ◽

Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

Download Full-text