Main Subjects = Computational Chemistry
Number of Articles: 38
3. Quantum chemical study of Hydroxychloroquine and Chloroquine drugs used as a treatment of COVID-19

Articles in Press, Accepted Manuscript, Available Online from 22 September 2020

10.30492/ijcce.2020.127740.4132

Nadjib CHAFAI; Khalissa Benbouguerra; Salah Chafaa


4. A computational study on the some small graphene-Like nanostructures as the anodes in Na−ion Batteries

Articles in Press, Accepted Manuscript, Available Online from 04 October 2020

10.30492/ijcce.2020.122123.3987

Esmail Vessally; Mirzaagha Babazadeh; Fatemeh Alipour; Akram Hosseinian; Parvaneh Delir Kheirollahi Nezhad


5. Computational study of the mechanism and reactivity of -himachalene in presence of carbenes using DFT

Articles in Press, Accepted Manuscript, Available Online from 01 November 2020

10.30492/ijcce.2020.120822.4119

Adil Jaafar; Redouan Hammal; Jaouad Badry; Sanaa El Hamidi; Ould Aitouna Abdelhak; Mohamed Abdennouri; Ahmed Benharref; Ahmed Chekroun


6. A New Model for Methane Viscosity Based on the Theory of Averaged Intermolecular Potential Field

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

10.30492/ijcce.2020.91046.3208

Xiaohong Yang; Weiling Zhu


8. Optimization of adsorption parameters using central composite design for the removal of organosulfur in diesel fuel by bentonite-supported nanoparticle NiO-WO3

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

10.30492/ijcce.2021.127866.4143

Toktam Pedram; Zarrin Es'haghi; Ali Ahmadpour; Ahmad Nakhaei


9. Molecular Dynamics, Biological Study and Extractive Spectrophotometric Determination of Vanadium (V) - 2-methyl-8-quinolinol Complex

Volume 40, Issue 1, January and February 2021, Pages 207-214

10.30492/ijcce.2020.93050.3273

Shiwani Singh; Nivedita Agnihotri; Parveen Rathi; Rajesh Agnihotri; Vikas Kumar


10. Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics

Volume 40, Issue 1, January and February 2021, Pages 215-230

10.30492/ijcce.2019.36702

Collins Ugochukwu Ibeji; Ujam Oguejiofo; Charles Chukwuma Chime; Kovo Godfrey Akpomie; Chigozie John Onyinye Anarado; Olufemi Abiola Odewole; Maria Grishina; Valdimir Potemkin


11. A DFT study on Sumanene, Corannulene and Nanosheet as the Anodes in Li−Ion Batteries

Volume 39, Issue 6, November and December 2020, Pages 51-62

10.30492/ijcce.2020.106867.3568

Fatehmeh Gharibzadeh; Esmail Vessally; Ladan Edjlali; Musa Es haghi; Robab Mohammadi


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

Volume 39, Issue 6, November and December 2020, Pages 63-74

10.30492/ijcce.2018.32000

Mohamad Zaman Kassaee; Neda Khorshidvand


15. A Neural Networks Model for Accurate Prediction of the Flash Point of Chemical Compounds

Volume 39, Issue 4, July and August 2020, Pages 297-304

10.30492/ijcce.2019.35001

Hamid Reza Mirshahvalad; Ramin Ghasemiasl,; Nahid Raufi; Mehrdad Malekzadeh Dirin


16. Radiation and Mixed Convection Effects on Chemically Reactive Sisko Fluid Flow over a Curved Stretching Surface

Volume 39, Issue 4, July and August 2020, Pages 339-354

10.30492/ijcce.2020.89211.3174

Latif Ahmad; Ali Saleh Alshomrani; Masood Khan


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

Volume 39, Issue 1, January and February 2020, Pages 163-175

10.30492/ijcce.2020.33257

Abdullah Erdal Tümer; Serpil Edebali; Şaban Gülcü


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

Volume 39, Issue 1, January and February 2020, Pages 233-242

10.30492/ijcce.2020.33260

Anoop Kumar Pandey; Vijay Narayan Mishra; Vijay Singh


20. Synthesis, X-Rays Analysis, Docking Study and Cholinesterase Inhibition Activity of 2,3-dihydroquinazolin-4(1H)-one Derivatives

Volume 38, Issue 6, November and December 2019, Pages 213-227

10.30492/ijcce.2019.32440

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


21. Docking and Biological Screening of Bezo[A]phenothiazinones as Novel Inhibitors of Bacterial Peptidogloycan Transpeptidase

Volume 38, Issue 6, November and December 2019, Pages 243-250

10.30492/ijcce.2019.34223

Akachukwu E. Ibezim; Efeturi Onoabedje A.; Kovo G. Akpomie


23. 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

10.30492/ijcce.2019.30935

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


24. Adsorption of Aniline Toxic Gas on a BeO Nanotube

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

10.30492/ijcce.2019.30042

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


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

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

10.30492/ijcce.2018.29355

Seyyedeh Marziyeh Hosseini; Abedien Zabardasti