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 ◽

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 ◽

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 ◽

Author(s):

Daisuke Yokogawa ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Interaction Site ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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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 ◽

Author(s):

D. Yokogawa

Keyword(s):

Free Energy ◽

Density Distribution ◽

Electron Density ◽

Linear Response ◽

Electron Density Distribution ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Coupled Cluster Theory Combined with Reference Interaction Site Model Self-Consistent Field Explicitly Including Spatial Electron Density Distribution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00168 ◽

2018 ◽

Vol 14 (5) ◽

pp. 2661-2666 ◽

Author(s):

D. Yokogawa

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20180179 ◽

2018 ◽

Vol 91 (10) ◽

pp. 1540-1545 ◽

Author(s):

Daisuke Yokogawa

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Field Method ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/5.0067248 ◽

2021 ◽

Author(s):

Daisuke Yokogawa ◽

Kayo Suda

Keyword(s):

Free Energy ◽

Density Distribution ◽

Electron Density Distribution ◽

Interaction Site ◽

Consistent Field ◽

Second Derivatives ◽

Self Consistent ◽

Self Consistent Field ◽

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New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory

The Journal of Chemical Physics ◽

10.1063/1.2742380 ◽

2007 ◽

Vol 126 (24) ◽

pp. 244504 ◽

Author(s):

Daisuke Yokogawa ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Distribution ◽

Electron Density Distribution ◽

Field Method ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

New Generation ◽

Solvation Theory

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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 ◽

Author(s):

Kazunari Naka ◽

Akihiro Morita ◽

Shigeki Kato

Keyword(s):

Polarization Effect ◽

Electronic Transitions ◽

Electronic Polarization ◽

Interaction Site ◽

Field Approach ◽

Consistent Field ◽

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 ◽

Author(s):

Kazuhiro Ohmiya ◽

Shigeki Kato

Keyword(s):

Reaction Path ◽

Field Method ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Solution Reaction ◽

Reference Interaction Site ◽

Reaction Path Hamiltonian

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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 ◽

Author(s):

Hirofumi Sato ◽

Fumio Hirata ◽

Shigeki Kato

Keyword(s):

Aqueous Solution ◽

Field Method ◽

Interaction Site ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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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 ◽

Author(s):

Noriyuki Minezawa ◽

Shigeki Kato

Keyword(s):

Three Dimensional ◽

Field Method ◽

Efficient Implementation ◽

Solvatochromic Shift ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

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