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 …
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 site−site …
theories for the one-dimensional radial pair correlation function which were based on the site−site …
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 …
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 site−site radial distribution functions …
integral equation theory … The RISM theory focuses on site−site 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
equation… equation theory based on the expansion of interaction site diagrams.This class of …
equation… equation 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
… 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, …
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 …
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 …
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 …
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 …
develop an equation of state for square-well chains based on the site-site approach and compare …
相关搜索
- field theory interaction site
- integral equation theory
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- rism theory interaction site
- equation formulation interaction site formalism
- interaction site models
- central force model equation theory
- molecular liquids equation theory
- molecules in water interaction site
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- polar and nonpolar molecules interaction site
- mechanics method equation theory
- molecular solvation equation theory
- inhomogeneous molecular fluids equation theory