Main Subjects = Computational Chemistry
Number of Articles: 59
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,

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

Ab-Initio Study of Structural and Electronic Properties of HgTe in Different Phases

Volume 39, Issue 1, March 2020, Pages 53-63

Hamdollah Salehi; Zeinab Izadi; Peiman Amiri

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

Prediction of Melting Temperature of bis(trifluoromethylsulfonyl) Imide Anion Based Ionic Liquids Using QSPR Approach

Volume 39, Issue 1, March 2020, Pages 149-158

Sharbanoo Rahman Setayesh; Abdolhalim Torrik; Rahman Zobeydi

ReaxFF Force Field in Molecular Dynamic Simulation of Reactive Systems

Volume 38, Issue 4, November 2019, Pages 1-21

Mohammad Ebrahim Izadi; Hassan Sabzyan

Investigation of Ability of Graphene-Based Nanostructures as Sodium Ion Batteries

Volume 38, Issue 4, November 2019, Pages 23-30

Pouya Karimi; Mahmoud Sanchooli

Estimation of Langmuir Adsorption Isotherm Parameters Using Nonlinear Optimization Method

Volume 38, Issue 3, October 2019, Pages 211-218

Arezoo Merikhy; Amir Heydari

Prediction of the Transport Properties (Thermal Conductivity and Viscosity) of Nanofluids Using Artificial Neural Network (ANN) Method

Volume 38, Issue 3, October 2019, Pages 219-242

Majid Moosavi; Azadeh Daneshvar; Khadijeh Firoozi Rad

The Change of Energy of Atoms at the FOX-7 Isomerization

Volume 38, Issue 2, July 2019, Pages 145-152

Farrokh Roya Nikmaram; Jamshid Najafpour; Behzad Shaikh

Molecular Dynamic Simulation of Adsorption of tri-Bisphenol-A-Diglycidyl Ether on Montmorillonite

Volume 38, Issue 2, July 2019, Pages 173-182

Mohammad Khodadadi Moghaddam; Soheila Sarabi Aghbolagh

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

Theoretical Study of Axial Strain Effects on Aromaticity Factor in Single-Walled Zigzag Boron Nitride Nanotubes

Volume 37, Issue 4, December 2018, Pages 11-22

Sotoodeh Bagheri; Hamid Reza Masoodi; Ehsan Bahreyni Nejad

A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages

Volume 37, Issue 3, October 2018, Pages 109-118

Mehdi Esrafili; Nasibeh Saeidi; Roghaye Nurazar

Investigation of Structural, Electrical and Optical Properties of BaZrO3 with Density Functional Theory

Volume 37, Issue 2, July 2018, Pages 113-123

Hamdollah Salehi; Zohre Javdani; Soghra Bahrami

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

QSAR Study of Triazolopyridine Derivatives as PIM Inhibitors Using the Genetic Algorithm-Multiple Linear Regressions

Volume 37, Issue 2, July 2018, Pages 137-148

Eslam Pourbasheer; Zhila Mohajeri Avval; Mehdi Nekoei; Somayeh Hamidvand

Nashrieh Shimi va Mohandesi Shimi Iran

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