Main Subjects = Computational Chemistry
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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


Catalytic Oxidation of 4-Methylpyridine on Modified Vanadium Oxide Catalysts

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

10.30492/ijcce.2018.30920

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


Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate

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

10.30492/ijcce.2018.32904

Bhuvanendra Singh; Rajeev Singh; Bhoop Singh; Dilip Kumar