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

S. Nishihara; M. Otani

doi:10.1103/physrevb.96.115429

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) ◽

Cited By ~ 48

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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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 ◽

Site Model ◽

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 ◽

Cited By ~ 437

Author(s):

Andriy Kovalenko ◽

Fumio Hirata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Three Dimensional ◽

Water Interface ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

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 ◽

Site Model ◽

Hydration Effect ◽

Standard Redox Potential ◽

Reference Interaction Site

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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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On calculating reorganization energies for electrochemical reactions using density functional theory and continuum solvation models

Electrochimica Acta ◽

10.1016/j.electacta.2013.09.045 ◽

2013 ◽

Vol 113 ◽

pp. 536-549 ◽

Cited By ~ 7

Author(s):

Mihai Buda

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electrochemical Reactions ◽

Continuum Solvation ◽

Functional Theory ◽

Solvation Models ◽

Reorganization Energies

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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 ◽

Site Model ◽

Free Energy Functional ◽

Correction Terms

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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 ◽

Cited By ~ 14

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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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 ◽

Cited By ~ 12

Author(s):

Tomonari Sumi ◽

Fumio Hirata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Polymer Liquids

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Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

Theoretical Chemistry Accounts ◽

10.1007/s00214-004-0614-z ◽

2005 ◽

Vol 113 (2) ◽

pp. 107-131 ◽

Cited By ~ 23

Author(s):

Jason D. Thompson ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Organic Solvents ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Continuum Solvation ◽

Functional Theory ◽

Hartree Fock ◽

Solvation Models ◽

Hybrid Density Functional

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pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKa Values of Weak and Strong Acids

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c06298 ◽

2020 ◽

Vol 124 (43) ◽

pp. 9061-9074

Author(s):

Roshni W. Pereira ◽

Raghunath O. Ramabhadran

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Black Box ◽

Implicit Solvation ◽

Functional Theory ◽

Pka Values ◽

Solvation Models ◽

Aqueous Pka ◽

Box Method ◽

Strong Acids

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