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

D. Yokogawa

doi:10.1021/acs.jctc.8b00314

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 ◽

Cited By ~ 8

Author(s):

D. Yokogawa

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Interaction Site ◽

Bridge Function ◽

Site Model ◽

Consistent Field ◽

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 ◽

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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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 ◽

Site Model ◽

Consistent Field ◽

Second Derivatives ◽

Self Consistent ◽

Self Consistent Field ◽

Derivatives Of

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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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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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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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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 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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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 ◽

Cited By ~ 4

Author(s):

D. Yokogawa

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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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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Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

The Journal of Physical Chemistry B ◽

10.1021/jp9621991 ◽

1997 ◽

Vol 101 (6) ◽

pp. 1051-1057 ◽

Cited By ~ 157

Author(s):

Claudio Amovilli ◽

Benedetta Mennucci

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Pauli Repulsion ◽

Polarizable Continuum

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