Keywords = DFT
Kinetic Study of reactions between Nitrile Oxides, Nitrile sulfides and Triazoles with simple cycloalkynes with DFT method

Articles in Press, Accepted Manuscript, Available Online from 16 June 2019

elahe rajaeian; Avat (Arman) Taherpour

Computational study of the antioxidant properties of vitamin E and its ability to scavenge alkyl peroxide radicals

Articles in Press, Accepted Manuscript, Available Online from 02 July 2022

Farzaneh Zanjanchi; Mahnaz Rahmani; Mahboubeh Taherkhani

Theoretical Investigation of Stereochemistry of Halogen Addition to Alkenes

Volume 39, Issue 3, September 2020, Pages 111-117

Razieh Razavi,; Mahbobeh Zahedifar; Seyed Ali Ahmadi,

Geometry and Electronic Structure of Di-phenyl-amino Benzene Derivatives and Their Applications on OLED Devices

Volume 39, Issue 1, March 2020, Pages 73-90

Reza Omidyan; Gholamhassan Azimi; Maryam Abbasi

Investigation of Structural and Electronic Properties of AgGaX2(X=S,Se,Te) and CuSbX2(X=S,Se,Te) Compounds Using Density Functional Theory

Volume 38, Issue 1, April 2019, Pages 195-211

Hamdollah Salehi; Elham Gordanian; Rohollah Zare HassanAbad

Experimental and Theoretical Studies, Spectral (FT-IR, NMR) and NBO Analysis of 4-(3-2,4-Dichlorophenyl)Triaz-1-enyl) Benzamide

Volume 37, Issue 2, July 2018, Pages 125-136

Akram Hosseinian; Somayeh Soleimani Amiri; Saeideh Yahyaei; Mirza Agha Babazadeh; Ladan Edjlali

Impact of Structural Defects in the Functionalized Graphene with –COOH on the Efficiency of Graphene-Based Supercapacitors

Volume 35, Issue 3, October 2016, Pages 33-42

Ehsan Targholi; Seyed Morteza Mousavi Khoshdel; Mohammadsafi Rahmanifar