Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model

Electrochimica Acta ◽

10.1016/j.electacta.2021.138121 ◽

2021 ◽

pp. 138121

Author(s):

Koichi Kano ◽

Satoshi Hagiwara ◽

Takahiro Igarashi ◽

Minoru Otani

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Corrosion Potential ◽

Nacl Solution ◽

Functional Theory ◽

Free Corrosion Potential ◽

Interaction Site ◽

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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Analysis of hydration effect based on standard redox potential of metals calculated by density functional theory combined with the reference interaction site model

MRS Advances ◽

10.1557/s43580-021-00096-z ◽

2021 ◽

Author(s):

Yuta Tanaka ◽

Koji Moriguchi

Keyword(s):

Density Functional Theory ◽

Redox Potential ◽

Density Functional ◽

Functional Theory ◽

Interaction Site ◽

Hydration Effect ◽

Standard Redox Potential ◽

Reference Interaction Site

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Correction terms for the solvation free energy functional of three-dimensional reference interaction site model based on the reference-modified density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111160 ◽

2019 ◽

Vol 291 ◽

pp. 111160

Author(s):

Yutaka Maruyama

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

Three Dimensional ◽

Energy Functional ◽

Functional Theory ◽

Interaction Site ◽

Free Energy Functional ◽

Correction Terms

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A density-functional theory for polymer liquids based on the interaction site model

The Journal of Chemical Physics ◽

10.1063/1.1533784 ◽

2003 ◽

Vol 118 (5) ◽

pp. 2431-2442 ◽

Author(s):

Tomonari Sumi ◽

Fumio Hirata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Interaction Site ◽

Polymer Liquids

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Time-Dependent Density Functional Theory Formulated Using the Interaction-Site Model

Journal of the Physical Society of Japan ◽

10.1143/jpsj.80.034801 ◽

2011 ◽

Vol 80 (3) ◽

pp. 034801 ◽

Author(s):

Akira Yoshimori

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Dependent Density

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Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory

Physical Review B ◽

10.1103/physrevb.96.115429 ◽

2017 ◽

Vol 96 (11) ◽

Author(s):

S. Nishihara ◽

M. Otani

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Interaction Site ◽

Solvation Models ◽

Reference Interaction Site

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Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/5.0036289 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044504

Author(s):

Tsuyoshi Yamaguchi ◽

Norio Yoshida

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Three Dimensional ◽

Time Dependent ◽

Theoretical Treatment ◽

Solvation Dynamics ◽

Functional Theory ◽

Interaction Site ◽

Dependent Density

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Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

The Journal of Chemical Physics ◽

10.1063/5.0022568 ◽

2020 ◽

Vol 153 (16) ◽

pp. 164102

Author(s):

Tomoaki Yagi ◽

Hirofumi Sato

Keyword(s):

Density Functional Theory ◽

Correlation Functions ◽

Density Functional ◽

Pair Correlation ◽

Molecular Liquids ◽

Functional Theory ◽

Interaction Site ◽

Self Consistent ◽

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Low-Cost Computing of the Thermophysical Properties of Organic–Inorganic Halide Perovskites by Density Functional Theory Combined with the Three-Dimensional Reference Interaction Site Method

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c01171 ◽

2021 ◽

Author(s):

Tomoyasu Yokoyama ◽

Satoru Ohuchi ◽

Taisuke Matsui ◽

Yukihiro Kaneko ◽

Takao Sasagawa

Keyword(s):

Density Functional Theory ◽

Thermophysical Properties ◽

Density Functional ◽

Low Cost ◽

Three Dimensional ◽

Functional Theory ◽

Interaction Site ◽

Halide Perovskites ◽

Reference Interaction Site

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Interaction site preference between carbon nanotube and nifedipine: A combined density functional theory and classical molecular dynamics study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.01.021 ◽

2009 ◽

Vol 901 (1-3) ◽

pp. 163-168 ◽

Author(s):

Huichun Liu ◽

Yuxiang Bu ◽

Yunjie Mi ◽

Yixuan Wang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Site Preference ◽

Functional Theory ◽

Interaction Site ◽

Classical Molecular Dynamics

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