Keywords = DFT
Number of Articles: 13
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

Nashrieh Shimi va Mohandesi Shimi Iran

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