Main Subjects = Computational Chemistry
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


Encapsulation of B-complex Vitamins by Boron Nitride Nanotube Using DFT Quantum Mechanical Calculation

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

Forough Jafari; Shadab Shahsavari; َAli Akbar Safekordi; ّFatemeh Azarakhshi


Using Implicit and Explicit Salvation Models on Theoretical Study Tautomerization of 3,4-dihydropyrimidin-2(1H)-imine

Articles in Press, Accepted Manuscript, Available Online from 03 December 2022

Seyed Javad Hosseini


Investigation of structural, electronic and optical properties of HgO using perturbation density functional theory

Articles in Press, Accepted Manuscript, Available Online from 09 April 2023

Hamdollah salehi; K. Gharbavi K. Gharbavi; N Mousavinezhad


Theoretical investigation on the antioxidant activity of Cistanche tubulosa chemical compounds: A DFT study

Articles in Press, Accepted Manuscript, Available Online from 29 November 2023

Mina KhajariGaplghi; Marjan Jebeli-Javan; یوسف تبار میری Youseftabar-Miri


Theoretical Study on the Nature and Strength of Interaction of Methylated DNA Nucleobases with Ionic Liquids

Volume 41, Issue 2, June 2022, Pages 247-271

Mehdi Shakourian-Fard; Hamid Reza Ghenaatian; Morteza Golmohammadi


Design of Pincer Fullerene Ligands thorough [2+3] cycloaddition

Volume 41, Issue 2, June 2022, Pages 273-281

maryam anafcheh; sara Hossein Ghanemi


Investigation of Structural, Electronic and Optical Properties of InN

Volume 41, Issue 1, March 2022, Pages 131-138

Hamdollah Salehi; Nadiya Navaser


Application of Furan-Functionalized MCM-41 for the Removal of Cu(II) from Water, Experimental Study, and Mont Carlo Simulation

Volume 41, Issue 1, March 2022, Pages 193-206

Goldasteh Zarei; Farrokh Roya Nikmaram; Mahdis Mokhlesian


Molecular Dynamics Simulation of Diffusion of Hydrogen and Oxygen in Polystyrene

Volume 40, Issue 3, September 2021, Pages 165-173

Farkhondeh Mozaffari


Investigation of Structural, Electronic, and Optical Properties of Strontium Chalcogenides

Volume 40, Issue 2, June 2021, Pages 209-218

Hamdollah Salehi; Mojdeh Behroozi Nejad; Yaser Hajati


Theoretical Study on Enantioselectivity of α - and γ –cyclodextrin Towards Baclofen Enantiomers

Volume 39, Issue 4, December 2020, Pages 97-107

Tahereh Hosseini; Effat Jamalizadeh; Leila ZeidabadiNejad


Investigation of the Physical and Thermodynamic Properties of Polymer Lactic Acid (PLA) Biodegradable Polymer

Volume 39, Issue 4, December 2020, Pages 261-273

Homa Iesavand; Mahmoud Rahmati; Dariush Afzali,; Sina Modiri


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,