Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach

The Journal of Chemical Physics ◽

10.1063/1.1313388 ◽

2000 ◽

Vol 113 (17) ◽

pp. 7458-7470 ◽

Author(s):

Andriy Kovalenko ◽

Thanh N. Truong

Keyword(s):

Three Dimensional ◽

Interaction Site ◽

Self Consistent ◽

Reference Interaction Site ◽

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Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

The Journal of Chemical Physics ◽

10.1063/1.478883 ◽

1999 ◽

Vol 110 (20) ◽

pp. 10095-10112 ◽

Author(s):

Andriy Kovalenko ◽

Fumio Hirata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Three Dimensional ◽

Water Interface ◽

Functional Theory ◽

Interaction Site ◽

Consistent Description ◽

Self Consistent ◽

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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Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach

The Journal of Chemical Physics ◽

10.1063/1.481676 ◽

2000 ◽

Vol 112 (23) ◽

pp. 10391-10402 ◽

Author(s):

Andriy Kovalenko ◽

Fumio Hirata

Keyword(s):

Aqueous Solution ◽

Three Dimensional ◽

Interaction Site ◽

Potentials Of Mean Force ◽

Reference Interaction Site ◽

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Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations

The Journal of Chemical Physics ◽

10.1063/1.481677 ◽

2000 ◽

Vol 112 (23) ◽

pp. 10403-10417 ◽

Author(s):

Andriy Kovalenko ◽

Fumio Hirata

Keyword(s):

Aqueous Solution ◽

Three Dimensional ◽

Interaction Site ◽

Solvation Structure ◽

Potentials Of Mean Force ◽

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 ◽

Author(s):

Shinya Fujishige ◽

Yukio Kawashima ◽

Norio Yoshida ◽

Haruyuki Nakano

Keyword(s):

Aqueous Solution ◽

Electronic Structure ◽

Field Study ◽

Three Dimensional ◽

Interaction Site ◽

Consistent Field ◽

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 ◽

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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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 ◽

Author(s):

Chen Yang ◽

Yoshihiro Watanabe ◽

Norio Yoshida ◽

Haruyuki Nakano

Keyword(s):

Aqueous Solution ◽

Field Study ◽

Three Dimensional ◽

Coordination Structure ◽

Excitation Spectra ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Comparison of DNA hydration patterns obtained using two distinct computational methods, molecular dynamics simulation and three-dimensional reference interaction site model theory

The Journal of Chemical Physics ◽

10.1063/1.2904865 ◽

2008 ◽

Vol 128 (18) ◽

pp. 185102 ◽

Author(s):

Yoshiteru Yonetani ◽

Yutaka Maruyama ◽

Fumio Hirata ◽

Hidetoshi Kono

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Computational Methods ◽

Model Theory ◽

Three Dimensional ◽

Dynamics Simulation ◽

Interaction Site ◽

Dna Hydration ◽

Reference Interaction Site

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Solvation free-energy pressure corrections in the three dimensional reference interaction site model

The Journal of Chemical Physics ◽

10.1063/1.4935065 ◽

2015 ◽

Vol 143 (18) ◽

pp. 184116 ◽

Author(s):

Volodymyr Sergiievskyi ◽

Guillaume Jeanmairet ◽

Maximilien Levesque ◽

Daniel Borgis

Keyword(s):

Free Energy ◽

Three Dimensional ◽

Solvation Free Energy ◽

Interaction Site ◽

Reference Interaction Site

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Development of a solvent-polarizable three-dimensional reference interaction-site model theory

The Journal of Chemical Physics ◽

10.1063/5.0004173 ◽

2020 ◽

Vol 152 (11) ◽

pp. 114108 ◽

Author(s):

Norio Yoshida ◽

Tsuyoshi Yamaguchi

Keyword(s):

Model Theory ◽

Three Dimensional ◽

Interaction Site ◽

Reference Interaction Site

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