Volume 6 (2023)
Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = LUMO
Number of Articles: 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
The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study
Volume 2, Issue 4 , September 2019, , Pages 316-326