Main Subjects = Computational Chemistry
Number of Articles: 27
1. 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


2. 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


3. 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


4. Quantitative Structure-Properties Relationship of Lubricating Oil Additives and Molecular Dynamic Simulations Studies of Diamond-Like-Carbon (DLC)

Articles in Press, Accepted Manuscript, Available Online from 02 March 2020

usman abdulfatai; uzairu Uzairu; sani uba; Gideon Adamu Shallangwa


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. 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


8. 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


9. Theoretical Vibrational Analysis of Bidentate and Unidentate Coordination of Carbonate, Nitrate, Sulfate and Perchlorate Ions to a Metal

Articles in Press, Accepted Manuscript, Available Online from 09 February 2020

Fatih Ucun; ahmet Tokatlı


10. 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


12. 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


13. 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


14. 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


16. 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


17. 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


18. 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


19. 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


22. 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


23. 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


24. 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


25. 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