Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach

Thomas Kloss; Jochen Heil; Stefan M. Kast

doi:10.1021/jp710680m

Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach

The Journal of Physical Chemistry B ◽

10.1021/jp710680m ◽

2008 ◽

Vol 112 (14) ◽

pp. 4337-4343 ◽

Cited By ~ 55

Author(s):

Thomas Kloss ◽

Jochen Heil ◽

Stefan M. Kast

Keyword(s):

Integral Equation ◽

Quantum Chemistry ◽

Integral Equation Theory

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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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Selective Ion Binding by Protein Probed with the Statistical Mechanical Integral Equation Theory

The Journal of Physical Chemistry B ◽

10.1021/jp0685535 ◽

2007 ◽

Vol 111 (17) ◽

pp. 4588-4595 ◽

Cited By ~ 34

Author(s):

Norio Yoshida ◽

Saree Phongphanphanee ◽

Fumio Hirata

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Ion Binding ◽

Statistical Mechanical

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Integral equation theory of biaxial liquid crystalline system

10.1063/5.0052787 ◽

2021 ◽

Author(s):

Sahire Azam Ansary ◽

Pankaj Mishra

Keyword(s):

Integral Equation ◽

Liquid Crystalline ◽

Integral Equation Theory ◽

Crystalline System ◽

Liquid Crystalline System

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Comparison of atomic force microscopy force curve and solvation structure studied by integral equation theory

The Journal of Chemical Physics ◽

10.1063/5.0046600 ◽

2021 ◽

Vol 154 (16) ◽

pp. 164702

Author(s):

Kota Hashimoto ◽

Ken-ichi Amano ◽

Naoya Nishi ◽

Hiroshi Onishi ◽

Tetsuo Sakka

Keyword(s):

Integral Equation ◽

Atomic Force Microscopy ◽

Integral Equation Theory ◽

Force Curve ◽

Force Microscopy ◽

Atomic Force ◽

Solvation Structure

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Self‐consistent polymer integral equation theory: Comparisons with Monte Carlo simulations and alternative closure approximations

The Journal of Chemical Physics ◽

10.1063/1.463221 ◽

1992 ◽

Vol 97 (2) ◽

pp. 1455-1464 ◽

Cited By ~ 45

Author(s):

Arun Yethiraj ◽

Kenneth S. Schweizer

Keyword(s):

Integral Equation ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Integral Equation Theory ◽

Closure Approximations ◽

Self Consistent

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Integral equation theory for molecular fluids: effect of quadrupolar interactions

Physica A Statistical Mechanics and its Applications ◽

10.1016/s0378-4371(99)00582-8 ◽

2000 ◽

Vol 278 (3-4) ◽

pp. 447-468 ◽

Cited By ~ 8

Author(s):

Sushma Gupta ◽

Jokhan Ram ◽

Ram Chandra Singh

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Molecular Fluids

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Comparative Study on Solvation Free Energy Expressions in Reference Interaction Site Model Integral Equation Theory

The Journal of Physical Chemistry B ◽

10.1021/jp053259i ◽

2005 ◽

Vol 109 (36) ◽

pp. 17290-17295 ◽

Cited By ~ 31

Author(s):

Kazuto Sato ◽

Hiroshi Chuman ◽

Seiichiro Ten-no

Keyword(s):

Integral Equation ◽

Free Energy ◽

Comparative Study ◽

Solvation Free Energy ◽

Integral Equation Theory ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Thermodynamic and structural properties of repulsive hard-core Yukawa fluid: Integral equation theory, perturbation theory and Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.1759616 ◽

2004 ◽

Vol 121 (3) ◽

pp. 1480-1486 ◽

Cited By ~ 16

Author(s):

T. W. Cochran ◽

Y. C. Chiew

Keyword(s):

Integral Equation ◽

Monte Carlo ◽

Perturbation Theory ◽

Monte Carlo Simulations ◽

Structural Properties ◽

Hard Core ◽

Integral Equation Theory ◽

Yukawa Fluid

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Structural Organization of Water-Containing Nafion: The Integral Equation Theory

Macromolecular Theory and Simulations ◽

10.1002/1521-3919(20020601)11:5<566::aid-mats566>3.0.co;2-0 ◽

2002 ◽

Vol 11 (5) ◽

pp. 566 ◽

Cited By ~ 57

Author(s):

Pavel G. Khalatur ◽

Sergei K. Talitskikh ◽

Alexei R. Khokhlov

Keyword(s):

Integral Equation ◽

Structural Organization ◽

Integral Equation Theory

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Thermodynamics and structure of a two-dimensional electrolyte by integral equation theory

The Journal of Chemical Physics ◽

10.1063/1.4875346 ◽

2014 ◽

Vol 140 (18) ◽

pp. 184509 ◽

Cited By ~ 2

Author(s):

Jana Aupic ◽

Tomaz Urbic

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Two Dimensional

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