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.

Gibbs' free energy, Integral equations

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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.

Monomers, Molecular orbitals, Euclidean geometry, Geometry, Solid

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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.

Alkanes, Binding energy, Structure, Chemical properties

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