Reference interaction site model self‐consistent field study for solvation effect on carbonyl compounds in aqueous solution

Seiichiro Ten‐no; Fumio Hirata; Shigeki Kato

doi:10.1063/1.466888

Reference interaction site model self‐consistent field study for solvation effect on carbonyl compounds in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.466888 ◽

1994 ◽

Vol 100 (10) ◽

pp. 7443-7453 ◽

Cited By ~ 222

Author(s):

Seiichiro Ten‐no ◽

Fumio Hirata ◽

Shigeki Kato

Keyword(s):

Aqueous Solution ◽

Field Study ◽

Carbonyl Compounds ◽

Solvation Effect ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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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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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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Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.472015 ◽

1996 ◽

Vol 105 (4) ◽

pp. 1546-1551 ◽

Cited By ~ 168

Author(s):

Hirofumi Sato ◽

Fumio Hirata ◽

Shigeki Kato

Keyword(s):

Aqueous Solution ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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Solvent electronic polarization effect on the electronic transitions in solution: Charge polarizable reference interaction site model self-consistent field approach

The Journal of Chemical Physics ◽

10.1063/1.479329 ◽

1999 ◽

Vol 111 (2) ◽

pp. 481-491 ◽

Cited By ~ 10

Author(s):

Kazunari Naka ◽

Akihiro Morita ◽

Shigeki Kato

Keyword(s):

Polarization Effect ◽

Electronic Transitions ◽

Electronic Polarization ◽

Interaction Site ◽

Field Approach ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/1.3265856 ◽

2009 ◽

Vol 131 (21) ◽

pp. 214504 ◽

Cited By ~ 27

Author(s):

Daisuke Yokogawa ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method: Application to Menshutkin-type reactions

The Journal of Chemical Physics ◽

10.1063/1.1580803 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1601-1610 ◽

Cited By ~ 11

Author(s):

Kazuhiro Ohmiya ◽

Shigeki Kato

Keyword(s):

Reaction Path ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Solution Reaction ◽

Reference Interaction Site ◽

Reaction Path Hamiltonian

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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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Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/5.0008903 ◽

2020 ◽

Vol 152 (19) ◽

pp. 194102 ◽

Cited By ~ 1

Author(s):

Kosuke Imamura ◽

Takeshi Yamazaki ◽

Daisuke Yokogawa ◽

Masahiro Higashi ◽

Hirofumi Sato

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Magnetic Shielding ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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Locating the lowest free-energy point on conical intersection in polar solvent: Reference interaction site model self-consistent field study of ethylene and CH2NH2+

The Journal of Chemical Physics ◽

10.1063/1.2038867 ◽

2005 ◽

Vol 123 (11) ◽

pp. 114510 ◽

Cited By ~ 43

Author(s):

Shohei Yamazaki ◽

Shigeki Kato

Keyword(s):

Free Energy ◽

Field Study ◽

Polar Solvent ◽

Conical Intersection ◽

Interaction Site ◽

Site Model ◽

Energy Point ◽

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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