Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = NBO
Number of Articles: 3
1. Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
Articles in Press, Accepted Manuscript, Available Online from 21 May 2020
Abstract
In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) ... Read More
2. Spectroscopic Behavior, FMO, NBO Analysis of Pethidine and Diclofenac Drugs by Theoretical Approach
Volume 3, Issue 4 , July and August 2020, , Pages 391-407
Abstract
In this work, the complete structural, vibrational, electronic, and spectroscopic properties (1H, 13C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital ... Read More
3. DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone
Volume 1, Issue 2 , Autumn 2018, , Pages 117-126