Comparative study on solvation free energy expression in reference interaction site model integral equation theory
Article Abstract:
The performance of the partial wave (PW) free energy was compared with Gaussian fluctuation (GF) and hypernetted chain (HNC), within the reference interaction site model framework. The applications to the calculations of ambient and supercritical water, solvation free energies of organic molecules, and partition coefficients clearly showed that the PW and GF free energy expressions provided more reliable results than the HNC functional.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Ab initio MO studies on electronic states of DCNQI molecules
Article Abstract:
Research was conducted to examine the electronic and geometrical structures of DR-DCNQI molecules using ab initio molecular orbital calculations at the HF/DZP level. CNQI monomer calculations revealed that the optimized structures were close to experimental measurements within errors of 0.04 angstrom in a six-membered ring. Results indicate that the transfer integrals correlate well with lattice parameters of the c axis.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Understanding solvation in hydrofluoroalkanes: Ab initio calculations and chemical force microscopy
Article Abstract:
A combination of microscopic and computational and experimental approach which was used to understand solvation in hydrofluoroalkanes (HFAs) suggests that fluorinated tails are better HFA-philes than methyl-based moieties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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