Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = DFT
Number of Articles: 3
1. Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of 2-(4-Fluorophenyl)-5-phenyl-1, 3,4-oxadiazole Using DFT Theory Calculations
Volume 4, Issue 3 , May and June 2021, , Pages 220-230
Abstract
In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of ... Read More
2. Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
Volume 3, Special Issue , Summer 2020, , Pages 740-749
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
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