Main Subjects = Computational Chemistry
Number of Articles: 25
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. 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


3. 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


4. 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


5. 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


6. 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


7. 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


8. 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


10. Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with Nano-CuSO4

Volume 38, Issue 3, May and June 2019, Pages 43-60

Lailla L. Ali; Shimaa A. Abdel Halim; Essam A. Hassan Gomaa; Sameh G. Sanad


11. Adsorption of Aniline Toxic Gas on a BeO Nanotube

Volume 38, Issue 1, January and February 2019, Pages 43-48

Sahar Mohajeri; Mina Kamani; Ali Akbar Salari; Maziar Noei; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Nazanin Molaei


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

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

Seyyedeh Marziyeh Hosseini; Abedien Zabardasti


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

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

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


15. Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate

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

Bhuvanendra Singh; Rajeev Singh; Bhoop Singh; Dilip Kumar


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

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

Li He; Wang Dong; Wang Chuanming


17. Adsorption of Phosphine on a BN Nanosurface

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

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


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

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

Elahe Rajaeian; Avat (Arman) Taherpour


21. 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, Pages 51-62

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


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

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

Sara Soleimani Gorgani; Marjaneh Samadizadeh


23. 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, Pages 1-10

Seyed Mahmood Fatemi; Masumeh Foroutan


24. Electronic Spectral Line Shape of a Diatomic Molecule

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

Reza Islampour; Ali Maghari


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

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

Mehran Ghiaci