Main Subjects = Computational Chemistry
1. A theoretical approach to new triplet and quintet (nitrenoethynyl)alkylmethylenes, (nitrenoethynyl)alkylsilylenes, (nitrenoethynyl)alkylgermylenes

Articles in Press, Accepted Manuscript, Available Online from 06 August 2018

Somayeh Soleimani Amiri; Nasim Asadbeigi; Sahar Badragheh


2. Study of Electronic Effects on Normal vs. Abnormal Tetrazol-5-ylidenes at DFT

Articles in Press, Accepted Manuscript, Available Online from 07 August 2018

Mohamadzaman Kassaee; Neda Khorshidvand


3. A neural networks model for accurate prediction of the flash point of chemical compounds

Articles in Press, Accepted Manuscript, Available Online from 27 April 2019

hamidreza Mirshahvalad; ramin ghasemiasl; nahid raoufi; mehrdad malekzadehdirin


4. DOCKING AND BIOLOGICAL SCREENING OF BENZO[A]PHENOTHIAZINONES AS NOVEL INHIBITORS OF BACTERIAL PEPTIDOGLYCAN TRANSPEPTIDASE

Articles in Press, Accepted Manuscript, Available Online from 05 February 2019

Efeturi A. Onoabedje; Akachukwu Ibezim; Kovo Godfrey Akpomie


5. Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

Articles in Press, Accepted Manuscript, Available Online from 26 November 2018

Anoop Kumar Pandey; Vijay Narayan Mishra; Vijay Singh


6. Modeling of Removal of Chromium (VI) from Aqueous Solutions Using Artificial Neural Network

Articles in Press, Accepted Manuscript, Available Online from 26 November 2018

Abdullah Tümer; Serpil Edebali; Şaban Gülcü


7. Protonation of Propene on Silica-Grafted Hydroxylated Molybdenum and Tungsten Oxide Metathesis Catalysts: A DFT Study

Articles in Press, Accepted Manuscript, Available Online from 21 November 2018

Mohammad Ghashghaee; Mehdi Ghambarian


8. Theoretical study of 1,4-dioxane in aqueous solution and its experimental interaction with nano CuSO4

Articles in Press, Accepted Manuscript, Available Online from 01 May 2018

Essam Arafa Hassan Gomaa; Shimaa A Abdel Halim; Lailla Ibrahim Ali


9. Synthesis, x-rays analysis, docking study and cholinesterase inhibition activity of 2,3-dihydroquinazolin-4(1H)-one derivatives

Articles in Press, Accepted Manuscript, Available Online from 15 September 2018

Muhammad Sarfraz; Umer Rashid; Nargis Sultana; Muhammad Ilyas Tariq


11. Two and Three-Body Interactions between CO, H2O, and HClO4

Volume 37, Issue 6, November and December 2018, Page 169-177

Seyyedeh Marziyeh Hosseini; Abedien Zabardasti


13. Catalytic Oxidation of 4-Methylpyridine on Modified Vanadium Oxide Catalysts

Volume 37, Issue 3, May and June 2018, Page 81-89

Pavel Vorobyev; Tatyana Mikhailovskaya; Olga Yugay; Anna Serebryanskaya; Nikolay Chukhno; Aldan Imangazy


14. Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate

Volume 37, Issue 2, March and April 2018, Page 117-131

Bhuvanendra Singh; Rajeev Singh; Bhoop Singh; Dilip Kumar


15. DFT Study on the Possible Intramolecular Rearrangement of Four Monocyclic Monoterpenes

Volume 37, Issue 1, January and February 2018, Page 169-173

Li He; Wang Dong; Wang Chuanming


16. Adsorption of Phosphine on a BN Nanosurface

Volume 37, Issue 1, January and February 2018, Page 39-45

Sahar Mohajeri; Maziar Noei; Ali Akbar Salari; Zeynab Hoseini; Nastaran Ahmadaghaei; Nazanin Molaei


19. Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation

Volume 36, Issue 2, May and June 2017, Page 7-15

Elahe Rajaeian; Avat (Arman) Taherpour


20. Statistical Evaluation of the Pertinent Parameters in Bio-synthesis of Ag/MWf-CNT Composites Using Plackett-Burman Design and Response Surface Methodology

Volume 35, Issue 2, March and April 2016, Page 51-62

Naser Yousefi; Mohammad Pazouki; Fereydoon Alikhani Hesari; Mehdi Alizadeh


21. Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model

Volume 35, Issue 1, January and February 2016, Page 1-10

Seyed Mahmood Fatemi; Masumeh Foroutan


22. Design of a New Nano Hinge Molecular Machine Based on Nitrogen Inversion: Computational Investigation

Volume 35, Issue 1, January and February 2016, Page 11-15

Sara Soleimani Gorgani; Marjaneh Samadizadeh


23. Electronic Spectral Line Shape of a Diatomic Molecule

Volume 7, Issue 1, May and June 1988, Page 47-54

Reza Islampour; Ali Maghari


24. Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Volume 7, Issue 1, May and June 1988, Page 33-46

Mehran Ghiaci