Volume 7 (2024)
Volume 6 (2023)
Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Main Subjects = Theoretical
Number of Articles: 10
Adsorption of Transition Metal Cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+ and Au+) on Boron Nitride Nanotube: Structural Analysis and Electronic Properties
Articles in Press, Accepted Manuscript, Available Online from 18 February 2024
Abstract
This work uses the density functional theory (DFT) method to investigate the adsorption of transition metal cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+, and Au+) on a single-walled boron nitride ... Read MoreMolecular Modeling Insights into Bioactivities of Head-to-Tail Cyclic Peptides: Potential Sedoheptulose-7-Phosphate Isomerase Inhibitors
Volume 7, Issue 2 , March and April 2024, , Pages 146-162
Abstract
The biological activity and properties of fourteen cyclic peptides were investigated using in silico approach. The predicted features for the studied compounds using 6-31G* via Spartan ... Read MoreEmpowering Therapeutic Strategies against Methicillin-Resistant Staphylococcus Aureus Riboswitch: Unveiling the Potential of Small Molecules and Antisense Oligonucleotides through In Silico Analysis
Volume 7, Issue 1 , January and February 2024, , Pages 15-26
Abstract
Methicillin-resistant Staphylococcus aureus (MRSA) poses an increasingly alarming threat to global public health, characterized by its escalating antibiotic resistance and heightened ... Read MoreManipulation of 2-[2-(10H-phenothiazin-3-yl)thiophen-3-yl]-10H-phenothiazine Based D-A-π -A Dyes for Effective Tuning of Optoelectronic Properties and Intramolecular Charge Transfer in Dye Sensitized Solar Cells: A DFT/TD-DFT Approach
Volume 7, Issue 1 , January and February 2024, , Pages 41-58
Abstract
Due to continuous growing in energy consumption brought on by economic development and population growth around the world, solar energy has emerged as one of the most important sources ... Read MoreIsotopic Effects on the Structure and Spectroscopy of Thioformaldehyde, Dihydrogen and Water
Volume 6, Issue 4 , October 2023, , Pages 366-379
Abstract
This research presents a comprehensive computational study of deuterated molecular species, namely SCH2, H2, and H2O, focusing on the impact of deuteration on their spectroscopic properties. ... Read MoreThe 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 MoreThe 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 MoreStudy 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 MoreDFT 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 MorePrediction 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