A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

Ryo Fujiki; Yukako Kasai; Yuki Seno; Toru Matsui; Yasuteru Shigeta; Norio Yoshida; Haruyuki Nakano

doi:10.1039/c8cp04354j

A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04354j ◽

2018 ◽

Vol 20 (43) ◽

pp. 27272-27279 ◽

Cited By ~ 2

Author(s):

Ryo Fujiki ◽

Yukako Kasai ◽

Yuki Seno ◽

Toru Matsui ◽

Yasuteru Shigeta ◽

...

Keyword(s):

Three Dimensional ◽

Acid Dissociation ◽

Acid Dissociation Constant ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Correction Scheme ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

A scheme for quantitatively computing the acid dissociation constant of hydrated molecules is proposed based on 3D-RISM-SCF and LFC methods.

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Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b01364 ◽

2019 ◽

Vol 123 (15) ◽

pp. 3344-3354 ◽

Cited By ~ 1

Author(s):

Chen Yang ◽

Yoshihiro Watanabe ◽

Norio Yoshida ◽

Haruyuki Nakano

Keyword(s):

Aqueous Solution ◽

Field Study ◽

Three Dimensional ◽

Coordination Structure ◽

Excitation Spectra ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine

Journal of Computational Chemistry ◽

10.1002/jcc.23980 ◽

2015 ◽

Vol 36 (22) ◽

pp. 1655-1663 ◽

Cited By ~ 3

Author(s):

Yuichi Tanaka ◽

Norio Yoshida ◽

Haruyuki Nakano

Keyword(s):

Absorption Spectra ◽

Three Dimensional ◽

Substituent Effects ◽

Field Analysis ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Brooker’S Merocyanine

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Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift calculations

The Journal of Chemical Physics ◽

10.1063/1.2431809 ◽

2007 ◽

Vol 126 (5) ◽

pp. 054511 ◽

Cited By ~ 21

Author(s):

Noriyuki Minezawa ◽

Shigeki Kato

Keyword(s):

Three Dimensional ◽

Field Method ◽

Efficient Implementation ◽

Solvatochromic Shift ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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Solvent dependence of Stokes shift for organic solute–solvent systems: A comparative study by spectroscopy and reference interaction-site model–self-consistent-field theory

The Journal of Chemical Physics ◽

10.1063/1.4819268 ◽

2013 ◽

Vol 139 (9) ◽

pp. 094503 ◽

Cited By ~ 6

Author(s):

Katsura Nishiyama ◽

Yasuhiro Watanabe ◽

Norio Yoshida ◽

Fumio Hirata

Keyword(s):

Stokes Shift ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Solvent Dependence ◽

Self Consistent ◽

Self Consistent Field ◽

Organic Solute ◽

Solvent Systems ◽

Self Consistent Field Theory

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Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study of the Electronic Structure of [Cr(H2O)6]3+ in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/jp405876g ◽

2013 ◽

Vol 117 (34) ◽

pp. 8314-8322 ◽

Cited By ~ 5

Author(s):

Shinya Fujishige ◽

Yukio Kawashima ◽

Norio Yoshida ◽

Haruyuki Nakano

Keyword(s):

Aqueous Solution ◽

Electronic Structure ◽

Field Study ◽

Three Dimensional ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/773/1/012061 ◽

2020 ◽

Vol 773 ◽

pp. 012061

Author(s):

C Yang ◽

Y Watanabe ◽

N Yoshida ◽

H Nakano

Keyword(s):

Wave Function ◽

Density Functional ◽

Three Dimensional ◽

Field Method ◽

Aqua Complex ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.481564 ◽

2000 ◽

Vol 112 (21) ◽

pp. 9463-9468 ◽

Cited By ~ 65

Author(s):

Hirofumi Sato ◽

Andriy Kovalenko ◽

Fumio Hirata

Keyword(s):

Aqueous Solution ◽

Carbon Monoxide ◽

Ab Initio ◽

Three Dimensional ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Model Study ◽

Self Consistent ◽

Self Consistent Field

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A three-dimensional finite element methodology for addressing heterogeneous polymer systems with simulations based on self-consistent field theory

10.1063/5.0047729 ◽

2021 ◽

Author(s):

Constantinos J. Revelas ◽

Aristotelis P. Sgouros ◽

Apostolos T. Lakkas ◽

Doros N. Theodorou

Keyword(s):

Three Dimensional ◽

Polymer Systems ◽

Consistent Field ◽

Heterogeneous Polymer ◽

Self Consistent ◽

Self Consistent Field ◽

Dimensional Finite Element ◽

Self Consistent Field Theory ◽

Three Dimensional Finite Element ◽

Finite Element Methodology

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Theoretical Study on Electronic and Spin Structures of [Fe2S2]2+,+Cluster: Reference Interaction Site Model Self-Consistent Field (RISM-SCF) and Multireference Second-Order Møller−Plesset Perturbation Theory (MRMP) Approach

The Journal of Physical Chemistry A ◽

10.1021/jp0581429 ◽

2005 ◽

Vol 109 (43) ◽

pp. 9867-9874 ◽

Cited By ~ 11

Author(s):

Masahiro Higashi ◽

Shigeki Kato

Keyword(s):

Perturbation Theory ◽

Theoretical Study ◽

Spin Structures ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy

The Journal of Chemical Physics ◽

10.1063/1.4802001 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164109 ◽

Cited By ~ 4

Author(s):

D. Yokogawa

Keyword(s):

Free Energy ◽

Density Distribution ◽

Electron Density ◽

Linear Response ◽

Electron Density Distribution ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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