Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Main Subjects = Physical chemistry
Number of Articles: 7
The drug delivery appraisal of Cu and Ni decorated B12N12 nanocage for an 8-hydroxyquinoline drug: A DFT and TD-DFT computational study
Volume 5, Issue 3 , September 2022, , Pages 196-210
Abstract
In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the ... Read More
A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
Volume 2, Issue 4 , October 2019, , Pages 399-412
Abstract
In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga‒doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory ... Read More
A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT
Volume 2, Issue 4 , October 2019, , Pages 439-447
Abstract
Cannabicyclol, also called CBL, is one of the least known and studied isomer of cannabinoids in the cannabis plant, and it is the precursor of the different cannabinoids found in marijuana ... Read More
Conductometric study on the benzoic acid in water+methanol systems at different solution temperatures
Volume 2, Issue 3 , July 2019, , Pages 350-355
Abstract
This research article explores the results of the ion-solvent interaction with the aid of electrical conductivity law of benzoic acid in triple distilled water and different amounts ... Read More
TD-DFT Calculations, Electronic Structure, NBO , NLO Analysis, Biological Activity, and Electronic Absorption Spectra of Some Novel Schiff base Derivatives
Volume 2, Issue 2 , April 2019, , Pages 159-185
Abstract
The electronic structure and spectra of schiff base derivatives compounds are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all ... Read More
Host-guest interaction in chitosan– MX (3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone) complexes in water solution: Density Functional Study
Volume 2, Issue 1 , January 2019, , Pages 49-65
Abstract
The present study is an attempt to provide an insight into the stability, in terms of interaction energy and thermodynamic parameter, and reactivity, quantified by reactivity descriptors, ... Read More
Thermodynamic Parameters for solvation of Copper sulphate in (ethanol-water) mixed solvent at different temperatures
Volume 1, Issue 2 , May 2018, , Pages 81-89