Nashrieh Shimi va Mohandesi Shimi Iran

Main Subjects = Computational Chemistry

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

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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

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Theoretical study on the strength and nature of metal-dichalcogenolate bond in homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II))

Articles in Press, Accepted Manuscript, Available Online from 13 February 2024

Yasin Gholiee; Elnaz Arzhangi

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Theoretical study of B12As12, Al12As12, and Ga12As12 nanocages and the effect of encapsulation of atoms of alkali metals Li and Na on their electronic structure and photocatalytic properties

Articles in Press, Accepted Manuscript, Available Online from 06 March 2024

Marziyeh Mohammadi

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Encapsulation of B6 Vitamin by Boron Nitride Nanotube using DFT Calculation

Volume 42, Issue 3, September 2024, Pages 151-167

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

Computational Study of the Antioxidant Properties of Vitamin E and Its Ability to Scavenge Alkyl Peroxide Radicals

Volume 42, Issue 3, September 2024, Pages 189-203

Mahnaz Rahmani; Farzaneh Zanjanchi; Mahboubeh Taherkhani

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

Volume 42, Issue 3, September 2024, Pages 255-273

Seyed Javad Hosseini

An Investigation of Structural ,Electronic and Pressure Characteristics Physical Properties of Gallium Phosphide in Different Phases

Volume 41, Issue 4, December 2022, Pages 41-51

Hamdollah Salehi; shiva Mokhavat; Peiman Amiri

Experimental and Computational Investigation of the Interaction of Various Derivatives from Imidazoacridine Heterocyclic System with Urease Enzyme

Volume 41, Issue 4, December 2022, Pages 67-79

Javad mohammadi; Mehdi Pordel; Mohammad Reza Bozorgmehr

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

Evaluation of the Effect of Doxy-Ribose and Phosphate Substituents on the Strength of Hydrogen Bonds between Adenine-Thymine base Pair

Volume 41, Issue 2, June 2022, Pages 283-297

Fahimeh Akbari; Alireza Nowroozi; Ali Ebrahimi

Investigation of Surface Energy, Stability and Structural Behaviors of Au-Ag Nanoclusters Formed in Gas Condensation Process Using MD Simulation

Volume 41, Issue 1, March 2022, Pages 1-14

Zahra Valizadeh; Mohsen Abbaspour; Hamed Akbarzadeh

Mechanistic Investigation of the Gallium-Catalyzed Hydrogenation Reaction of Alkenes; A DFT Study

Volume 41, Issue 1, March 2022, Pages 39-47

Maryam Asgari; Ali Reza Ariafard

Investigation of Structural, Electronic and Optical Properties of InN

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

Hamdollah Salehi; Nadiya Navaser

Development of Quantitative Structure-Property Relationship Models to Predict the upper Flammability Limit of Organic Compounds

Volume 41, Issue 1, March 2022, Pages 139-151

Elham Alkasir; Fatemeh Abbasitabar

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

Investigation of Electrochemical and Antioxidant Properties of Some Painkiller Drugs (Acetaminophen, Meloxicam, Tenoxicam, and Promethazine) by Computational and Cyclovoltammetry Methods

Volume 40, Issue 4, December 2021, Pages 33-42

Mohammad Hossein Fekri; Saman Farid; Behrouz Akbari-Adergani; Maryam Razavi Mehr

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

Investigation of the Sodium Dodecyl Sulfate Anionic Surfactant Effect on Interfacial Tension of Decane and Water as Experimentally and Molecular Simulation

Volume 40, Issue 1, March 2021, Pages 211-222

Kolsom Malekshahifar; Ehsan Alipanahi; Behrouz Bayati

Theoretical Study on the Structural and Optoelectronic Properties of Mix Diimine-Dithiolate Complexes with the Group VIII Metals for Application in DSSCs

Volume 40, Issue 1, March 2021, Pages 249-259

Sepideh Samiee; Samira Taghvaiean

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

A Computational Study about Reduction of Carbon Dioxide by Hydrogen Molecule over Graphene Surface Doped with Ni and N Atoms

Volume 39, Issue 4, December 2020, Pages 109-118

Mehdi Esrafili; Bahram Nejad Ebrahmi

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

Journal Archive

Volume 42 (2023)

Volume 41 (2022)

Volume 40 (2021)

Volume 39 (2020)

Volume 38 (2019)

Volume 37 (2018)

Volume 36 (2017)

Volume 35 (2016)

Volume 34 (2015)

Volume 33 (2014)

Volume 32 (2013)

Volume 31 (2012)

Volume 30 (2011)