Volume 6 (2023)
Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Main Subjects = Computational Chemistry
Number of Articles: 5
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
Abstract
As the morpholine and morphine have been used all over the world as pain killer drugs even used in cancer treatment, so the morpholine is more demanding chemical molecule. In our work, ... Read More
The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry
Volume 2, Issue 3 , July 2019, , Pages 190-202
Abstract
Some thermophysical parameters of CBD and THC such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and chemical reactivity ... Read More
Study of Electrochemical and Electronical Properties on the Some Schiff Base Ni Complexes in DMSO Solvent by Computational Methods
Volume 2, Issue 1 , January 2019, , Pages 14-20
Abstract
Schiff bases, an aldehyde- or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine, are some of the most widely used organic compounds. In this study, ... Read More
DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone
Volume 1, Issue 2 , November 2018, , Pages 117-126
Abstract
In this research DFT calculations were used to investigate the neighboring effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone(1). Structural properties and stereoelectronic ... Read More
Prediction of Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry Retention Times of 160 Pesticides and 25 Environmental Organic Pollutants in Grape by Multivariate Chemometrics Methods
Volume 1, Issue 1 , September 2018, , Pages 12-31