Integral equation theory of molecular liquids: Kirkwood hierarchy approach to diatomic and polyatomic liquids

Hikmat Farhat; Byung Chan Eu

doi:10.1063/1.470901

Integral equation theory of molecular liquids: Kirkwood hierarchy approach to diatomic and polyatomic liquids

The Journal of Chemical Physics ◽

10.1063/1.470901 ◽

1996 ◽

Vol 104 (1) ◽

pp. 300-313 ◽

Cited By ~ 6

Author(s):

Hikmat Farhat ◽

Byung Chan Eu

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Polyatomic Liquids

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Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids

Molecular Pharmaceutics ◽

10.1021/acs.molpharmaceut.5b00441 ◽

2015 ◽

Vol 12 (9) ◽

pp. 3420-3432 ◽

Cited By ~ 16

Author(s):

David S. Palmer ◽

Maksim Mišin ◽

Maxim V. Fedorov ◽

Antonio Llinas

Keyword(s):

Integral Equation ◽

Physicochemical Properties ◽

Integral Equation Theory ◽

Molecular Liquids ◽

General Method

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Dissipative Particle Dynamics with an Effective Pair Potential from Integral Equation Theory of Molecular Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp503981p ◽

2014 ◽

Vol 118 (41) ◽

pp. 12034-12049 ◽

Cited By ~ 7

Author(s):

Alexander E. Kobryn ◽

Dragan Nikolić ◽

Olga Lyubimova ◽

Sergey Gusarov ◽

Andriy Kovalenko

Keyword(s):

Integral Equation ◽

Dissipative Particle Dynamics ◽

Pair Potential ◽

Particle Dynamics ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Effective Pair Potential ◽

Effective Pair

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Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids

Procedia Computer Science ◽

10.1016/j.procs.2011.04.127 ◽

2011 ◽

Vol 4 ◽

pp. 1186-1192 ◽

Cited By ~ 6

Author(s):

O. Lyubimova ◽

X. Liu ◽

S. Gusarov ◽

A.E. Kobryn ◽

A. Kovalenko

Keyword(s):

Integral Equation ◽

Quantum Chemistry ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Solvation Structure

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Partial Molar Volume and Compressibility of Alkali−Halide Ions in Aqueous Solution: Hydration Shell Analysis with an Integral Equation Theory of Molecular Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp014504a ◽

2002 ◽

Vol 106 (29) ◽

pp. 7308-7314 ◽

Cited By ~ 29

Author(s):

Takashi Imai ◽

Hiroyasu Nomura ◽

Masahiro Kinoshita ◽

Fumio Hirata

Keyword(s):

Aqueous Solution ◽

Integral Equation ◽

Molar Volume ◽

Partial Molar Volume ◽

Alkali Halide ◽

Hydration Shell ◽

Integral Equation Theory ◽

Halide Ions ◽

Molecular Liquids ◽

Shell Analysis

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Self‐consistent integral‐equation theory of chain‐molecular liquids. II. Improved intermolecular equations

The Journal of Chemical Physics ◽

10.1063/1.472249 ◽

1996 ◽

Vol 105 (10) ◽

pp. 4323-4341 ◽

Cited By ~ 8

Author(s):

Hin Hark Gan ◽

Byung Chan Eu

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Self Consistent

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Integral equation theory of distributed partial wave basis: application to molecular liquids

Chemical Physics Letters ◽

10.1016/j.cplett.2003.12.053 ◽

2004 ◽

Vol 384 (4-6) ◽

pp. 376-381 ◽

Cited By ~ 12

Author(s):

Ayako Furuhama ◽

Seiichiro Ten-no

Keyword(s):

Integral Equation ◽

Partial Wave ◽

Integral Equation Theory ◽

Molecular Liquids

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A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids

The Journal of Chemical Physics ◽

10.1063/1.4733393 ◽

2012 ◽

Vol 137 (2) ◽

pp. 024106 ◽

Cited By ~ 14

Author(s):

Kentaro Kido ◽

Daisuke Yokogawa ◽

Hirofumi Sato

Keyword(s):

Integral Equation ◽

Free Energy ◽

Solvation Free Energy ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Accurate Evaluation

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Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.71.1483 ◽

1998 ◽

Vol 71 (7) ◽

pp. 1483-1499 ◽

Cited By ~ 51

Author(s):

Fumio Hirata

Keyword(s):

Integral Equation ◽

Chemical Processes ◽

Integral Equation Theory ◽

Molecular Liquids

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Multiscale modeling of active layer of hybrid organic-inorganic solar cells for photovoltaic applications by means of density functional theory and integral equation theory of molecular liquids

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.110997 ◽

2019 ◽

Vol 289 ◽

pp. 110997 ◽

Cited By ~ 3

Author(s):

Alexander E. Kobryn ◽

Sergey Gusarov ◽

Karthik Shankar

Keyword(s):

Density Functional Theory ◽

Integral Equation ◽

Solar Cells ◽

Multiscale Modeling ◽

Active Layer ◽

Density Functional ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Functional Theory ◽

Photovoltaic Applications

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ChemInform Abstract: Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids

ChemInform ◽

10.1002/chin.199836359 ◽

2010 ◽

Vol 29 (36) ◽

pp. no-no

Author(s):

F. HIRATA

Keyword(s):

Integral Equation ◽

Chemical Processes ◽

Integral Equation Theory ◽

Molecular Liquids

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