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Infrared spectrum, NBO, HOMO–LUMO, MEP and molecular dockin..:

Panicker, C. Yohannan ; Varghese, Hema Tresa ; Nayak, Prakash S....
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.  148 (2015)  - p. 18-28 , 2015
Link: https://doi.org/10.1016/j.saa.2015.03.065