A complete integral equation formulation in the interaction site formalism

PJ Rossky, RA Chiles - Molecular Physics, 1984 - Taylor & Francis
… advantage that analytically based theories can be formulated in terms of spherically
symmetric site-site interactions arid site-site correlations. The graphical theory for the equilibrium …

Solvation free energy of polar and nonpolar molecules in water: an extended interaction site integral equation theory in three dimensions

Q Du, D Beglov, B Roux - The Journal of Physical Chemistry B, 2000 - ACS Publications
… energy density functional theory formulated by Chandler… interaction site model (RISM)
theories for the one-dimensional radial pair correlation function which were based on the sitesite

An integral equation theory for inhomogeneous molecular fluids: The reference interaction site model approach

R Ishizuka, SH Chong, F Hirata - The Journal of chemical physics, 2008 - pubs.aip.org
interaction site model. The most fundamental quantity characterizing inhomogeneous liquids
is the one-molecule density, or the density profile. The molecular density profile at position …

Comparative study on solvation free energy expressions in reference interaction site model integral equation theory

K Sato, H Chuman, S Ten-no - The Journal of Physical Chemistry …, 2005 - ACS Publications
… The best feature of the theory is that free energies are … reference interaction site model (RISM)
integral equation theory … The RISM theory focuses on sitesite radial distribution functions …

On the connection between the reference interaction site model integral equation theory and the partial wave expansion of the molecular Ornstein–Zernike equation

S Ten-no, S Iwata - The Journal of chemical physics, 1999 - pubs.aip.org
equation theory based on the partial wave expansion of the molecular Ornstein–Zernike OZ
equationequation theory based on the expansion of interaction site diagrams.This class of …

Aqueous interaction site integral-equation theory that exactly takes into account intramolecular correlations

SH Chong, S Ham - The Journal of Chemical Physics, 2012 - pubs.aip.org
… Here, we develop a three-dimensional integral-equation theory that … our theory builds upon
the interaction site formalism, it has a distinctive structure compared to the 3D-RISM equation, …

Solution of three‐dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in …

A Kovalenko, S Ten‐no, F Hirata - Journal of Computational …, 1999 - Wiley Online Library
… in the integral equation theory of liquids. We update … interaction site model equation together
with the hypernetted chain closure, as well as their 1-D version. We calculated the 3-D site

… interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation …

K Imamura, D Yokogawa, H Sato - The Journal of Chemical Physics, 2024 - pubs.aip.org
… that combines the integral equation theory of molecular liquids … Because the RISM theory
explicitly considers the solvent … methods involving integral equation theories. Furthermore, we …

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

A Kovalenko, F Hirata - The Journal of chemical physics, 1999 - pubs.aip.org
… With this initial vector, we solve the RISM equations at once for a given temperature and the
full site charges.We thus avoid the so-called ‘‘cooling’’ and ‘‘charging’’ procedures of solving …

Equation of state for chain molecules using a site-interaction model: theory, simulation, and correlation of experimental data

A Thomas, MD Donohue - Industrial & engineering chemistry …, 1993 - ACS Publications
… In the following sections, we first review equations of state for hard chains, andthen we
develop an equation of state for square-well chains based on the site-site approach and compare …