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Interaction of small aromatic molecules: An ab initio studies on benzene and pyridine molecules
2011
Journal of Biophysical Chemistry
The use of appropriate level of theories for studying weak interactions such as stacking of aromatic molecules has been an important aspect, since the high level methods have limitations for application to large molecules. The differences in the stacking energies of various structures are found significant for identifying the most favored stacked benzene rings and the pyridine rings. The most favored structure of benzene rings obtained from various methods are similar, and also comparable with
doi:10.4236/jbpc.2011.21005
fatcat:vpfwf6lafnhfdpizsjofbujoxi