Main Subjects = Computational Chemistry
Number of Articles: 43
1. 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


3. 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


4. 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


5. Investigation of [email protected] as drug carrier by nanocone and nanotube theoritically

Articles in Press, Accepted Manuscript, Available Online from 04 December 2021

10.30492/ijcce.2021.542408.5014

Zhila Nazarali; sayed ali Ahmadi; Dadkhoda Ghazanfari; Enayatollah Sheikhhosseini; Razieh Razavi


6. Molecular Dynamics Simulation of Mixed Surfactants Adsorption on Graphene Nano-sheets: Effects of Temperature, Electrolyte, and Alcohol

Articles in Press, Accepted Manuscript, Available Online from 30 April 2022

10.30492/ijcce.2022.538698.4927

Mahdiye Poorsargol; Masoomeh Poorgalavi; Hojat Samareh Delarami; Mahmood sanchooli; Pouya Karimi


7. Lipophilicity and Biological Activity Study Of Several Caspofungin Antifungal Drugs Using QSAR and Monte Carlo Methods

Articles in Press, Accepted Manuscript, Available Online from 30 April 2022

10.30492/ijcce.2022.535892.4880

Robabeh Sayyadikordabadi; Maria nikkar; Asghar Alizadehdakhel; Ghasem Ghasemi


8. A Density Functional Theory Study of Adsorption Ethionamide on the Surface of the Pristine, Si and Ga and Al-Doped Graphene

Volume 40, Issue 6, November and December 2021, Pages 1720-1736

10.30492/ijcce.2022.532176.4794

Esmail Vessally; Mahla Musavi; Mohammad Reza Poor Heravi


9. Molecular Docking and Computational Exploration of Isolated Drugs from Daphne Species Against COVID-19

Volume 40, Issue 6, November and December 2021, Pages 2019-2027

10.30492/ijcce.2021.136353.4331

Ahmad Irfan; Muhammad Imran; Muhammad Waseem Mumtaz; Muhammad Asim Raza Basra


10. Quantum Chemical and Experimental Exploration of Biological Activity and Inhibitory Potential of New Acylated Oligosaccharides from Pistacia integerrima J. L. Stewart ex Brandis

Volume 40, Issue 5, September and October 2021, Pages 1630-1641

10.30492/ijcce.2020.40536

Ahmad Irfan; Sajjad Hussain Sumrra; Muhammad Imran; Mohammed Ali Assiri; Noreen Khalid; Abdullah Ghodran Al-Sehemi


12. A Computational Study on the Some Small Graphene-Like Nanostructures as the Anodes in Na−Ion Batteries

Volume 40, Issue 3, May and June 2021, Pages 691-703

10.30492/ijcce.2020.122123.3987

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


14. 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


15. 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


16. 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


17. 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


20. 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


21. 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


22. 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


23. 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


25. 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