Volume 10 (2023)
Volume 9 (2022)
Volume 8 (2021)
Volume 7 (2020)
Volume 6 (2019)
Volume 5 (2018)
Volume 4 (2017)
Volume 3 (2016)
Volume 2 (2015)
Volume 1 (2014)
QSAR modeling and molecular docking of matrine derivatives as potential anticancer agents
Articles in Press, Accepted Manuscript, Available Online from 30 June 2023
Drug Properties, Chemical Reactivity and Docking Binding Energy of Cinnamon with Estrogen, Testosterone, Progesterone as Potential Drug: Theoretical Investigation
Volume 10, Issue 1, January 2023, Pages 17-26
The role of insertion of Li atom in C60-Porphyrin-Metalloporphyrin, M = (V, Cr, Ni, Cu) as dyes in the DSSC by using the theoretical outlook
Volume 9, Issue 2, March 2022, Pages 102-128
DFT Study, Physicochemical, Molecular Docking, and ADMET Predictions of some Modified Uridine Derivatives
Volume 8, Issue 1, January 2021, Pages 88-110
TATB Interaction with Carbon Nanocone and Nanocone Sheet: A Comprehensive Computational Study
Volume 7, Issue 1, January 2020, Pages 74-86
Reaction Between Thiouracil Derivatives and Chloroasetic Acid in Gas and Soluble Phases:A Theoretical Study
Volume 6, Issue 3, September 2019, Pages 178-189
Investigation of Nickle Nanoclusters Properties by Density Functional Theory
Volume 5, Issue 4, December 2018, Pages 188-196
Optimization of Enaminone Structures and Investigation of Substituent Effects on Molecular Stability Using HF and DFT Soft Computational Methods
Volume 5, Issue 2, April 2018, Pages 65-75
Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives
Volume 5, Issue 1, January 2018, Pages 33-39
A Comparative Study of the Carbonyl Positioning Mechanism in the Mn (CO) 5 CH2F and Mn (CO) 5CHF2 Complex through Quantum Chemistry
Volume 4, Issue 4, December 2017, Pages 125-134
Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water
Volume 4, Issue 3, September 2017, Pages 72-77
Comparison of Stability Cu(C7H3NO4)2 and Valance / Charge Ratio of Oxygen and Carbon atoms in the Complex by Changing the Vinyl, Acetylene, isopropil
Volume 4, Issue 2, April 2017, Pages 50-55
The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies
Volume 1, Issue 4, December 2014, Pages 166-171
Methyl Acetylene Detection by BN Nanotube: DFT Studies
Volume 1, Issue 3, September 2014, Pages 99-107
Hydroquinone Detection by BN Nanotube: DFT Studies
Volume 1, Issue 3, September 2014, Pages 115-125
Pyrrole Detection by BeO Nanotube: DFT Studies
Volume 1, Issue 3, September 2014, Pages 134-144
Ethyl Acetylene Adsorption on the Surface of a BN Nanotube: A Computational Study
Volume 1, Issue 2, April 2014, Pages 51-59
Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study
Volume 1, Issue 2, April 2014, Pages 68-76
Adsorption of Pyridine by Using BeO Nanotube: A DFT Study
Volume 1, Issue 2, April 2014, Pages 77-86
Theoretical Insight of Substituent Effect in Para Substituted Fe(CO)4–pyridine Complexes
Volume 1, Issue 2, April 2014, Pages 87-98
Aniline Adsorption on the Surface of a BN Nanotube: A Computational Study
Volume 1, Issue 1, January 2014, Pages 1-9
First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire
Volume 1, Issue 1, January 2014, Pages 10-21
Adsorption of Ethanol by Using BN Nanotube: A DFT Study
Volume 1, Issue 1, January 2014, Pages 22-29