Nashrieh Shimi va Mohandesi Shimi Iran

Main Subjects = Computational Chemistry

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

Articles in Press, Accepted Manuscript, Available Online from 07 September 2020

Mehdi Shakourian-Fard; Hamid Reza Ghenaatian; Morteza Golmohammadi

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

Articles in Press, Accepted Manuscript, Available Online from 05 December 2020

maryam anafcheh; sara Hossein Ghanemi

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Evaluation of the effect of real substituents on the strength of hydrogen bonds between adenine-thymine base pair

Articles in Press, Accepted Manuscript, Available Online from 15 August 2020

Fahimeh Akbari; Alireza Nowroozi; Ali Ebrahimi

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An investigation of structural ,electronic and pressure characteristics physical properties of Gallium Phosphide in different phases

Articles in Press, Accepted Manuscript, Available Online from 09 August 2021

shiva Mokhavat; Peiman Amiri

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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

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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

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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

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Experimental and computational investigation of the interaction of various derivatives of imidazoacridine heterocyclic system with urease enzyme

Articles in Press, Accepted Manuscript, Available Online from 01 February 2023

Javad mohammadi; Mehdi Pordel; Mohammad Reza Bozorgmehr

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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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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

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,

A Theoretical Study of Solvent Effects on 5-Fluorouracil Anticancer Drug Interaction with Adenine and Guanine

Volume 39, Issue 3, September 2020, Pages 119-129

Leila Hokmabady; Heidar Raissi,

Molecular Structural Study and Solvent Effects on Menthol and Carvacrol Compounds: DFT Studies

Volume 39, Issue 3, September 2020, Pages 131-140

Zahra Javanshir; Maryam Razavi Mehr

Journal Archive

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)