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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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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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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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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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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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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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 ◽

Author(s):

Shohei Yamazaki ◽

Shigeki Kato

Keyword(s):

Free Energy ◽

Field Study ◽

Polar Solvent ◽

Conical Intersection ◽

Interaction Site ◽

Energy Point ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

The Journal of Chemical Physics ◽

10.1063/1.4962062 ◽

2016 ◽

Vol 145 (9) ◽

pp. 094101 ◽

Author(s):

D. Yokogawa

Keyword(s):

Electron Density Distribution ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Consistent Field ◽

Td Dft ◽

Self Consistent ◽

Self Consistent Field

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Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/5.0046730 ◽

2021 ◽

Vol 154 (15) ◽

pp. 154101

Author(s):

Naoki Negishi ◽

Daisuke Yokogawa

Keyword(s):

Perturbation Theory ◽

Electron Density Distribution ◽

Interaction Site ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Toward Accurate Solvation Free Energy Calculation with the Reference Interaction Site Model Self-Consistent Field: Introduction of a New Bridge Function

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00314 ◽

2018 ◽

Vol 14 (6) ◽

pp. 3272-3278 ◽

Author(s):

D. Yokogawa

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Interaction Site ◽

Bridge Function ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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