A comprehensive description of chemical association effects on second derivative properties of alcohols through a SAFT-VR approach
Article Abstract:
The study is conducted to explore the capability of the Wertheim theory within the statistical associating fluid sensory (SAFT-VR) approach to model vapor-liquid equilibria and second-order derivative properties of alcohols and 1-alcohol + n-alkane mixtures. This study is conducted by using a theory that uses the generalized Mie potential to model the unbonded sphere interactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Interactions between phosphate and water in solution: A natural bond orbital based analysis in a QM/MM framework
Article Abstract:
The interaction between mono-methyl phosphate-ester (MMP) and its solvation environment in a combined quantum mechanical /molecular mechanical (QM/MM) framework is analyzed on the basis of natural bond orbital (NBO) and natural energy decomposition analysis (NEDA). The significant charge transfer between MMP and adjacent water molecules.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Dominant role of C-BraN halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles
Article Abstract:
The synthesis and investigation of three Schiff-base-containing triazole derivatives by X-ray crystallography is described. The significant role of C-Br. . . N halogen bond interactions in molecular self-organization of studied compounds is also described.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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