Main Subjects = Computational Chemistry
Budesonide solubility in 2-propanol+ water mixtures at T = (293.2 to 313.2) K: Experimental measurement, thermodynamic analysis and mathematical modeling

Articles in Press, Accepted Manuscript, Available Online from 03 May 2023

10.30492/ijcce.2023.1983268.5770

Esmail Mohamadian; Sanaz Zargar Balaye Jame; Fazlollah Shokri; Mostafa Rostamnezhad; Seyed Hesam Sharifnia


Computational analysis of electrochemical behavior and fullerene-based adsorbents for extraction of acetamiprid

Articles in Press, Accepted Manuscript, Available Online from 27 June 2023

10.30492/ijcce.2023.1986687.5795

Razieh Razavi; moslem basij


RReversible Thermochromism and Halochromism of a Homoleptic Copper(II) complex containing Aminoethylethanolamine ligand, and DFT study

Articles in Press, Accepted Manuscript, Available Online from 11 July 2023

10.30492/ijcce.2023.1999863.5959

Hamid Golchoubian; Rezvaneh Rezaee; Atie Shirvan


Theoretical study of adsorption of alprazolam on functionalized fullerene as a nano drug carrier

Articles in Press, Accepted Manuscript, Available Online from 05 September 2023

10.30492/ijcce.2023.2007988.6148

Ala Safamanesh; Sayed Ali Ahmadi; Enayatollah Sheikhhosseini; Dadkhoda Ghazanfari


A computational study on stabilization trends of the adsorption complexes of C1-C4 primary alcohols on modified acidic zeolites.

Articles in Press, Accepted Manuscript, Available Online from 04 October 2023

10.30492/ijcce.2023.2004562.6078

Demetrios K Papayannis; Agni M Kosmas; Christina Gioti


Structural, Optical and Simulation Studies of Hybrid Perovskite CH3NH3PbI3 using Al doped ZnO as an ETL and CuSbS2 as a HTL for Solar Applications

Articles in Press, Accepted Manuscript, Available Online from 09 December 2023

10.30492/ijcce.2023.2006205.6107

Hajar Benali; Bouchaib Hartiti; Fatima Lmai; Abdelkrim Batan; Salah Fadili; Philippe Thevenin


Bioanalytical and Theoretical Studies of the Spectrophotometrically Investigated Iridium (III)-3-Hydroxy-2-(4-Methoxyphenyl)-4H-Chromen-4-one Complex

Volume 42, Issue 10, October 2023, Pages 3382-3397

10.30492/ijcce.2023.1971068.5678

Masrat Mohmad; Nivedita Agnihotri; Vikas Kumar; Ujjawal Sharma; Omkar Bains; Raj Kamal Sharma; Saleem Javed; S. Muthu


Synthesis and in Silico Studies of Novel Potent Kinase Inhibitors: 3-Indoloylquinoline Alkaloid

Volume 42, Issue 8, August 2023, Pages 2505-2514

10.30492/ijcce.2022.559177.5475

M. Vijayarathinam; A. Kannan; P. Akilan; V. Chanrasekaran; T. Gunasekaran


The Interaction of a Novel Drug with β-secretase-1 and Acetylcholinesterase: A Computational Investigation from Both Dynamics and Thermodynamics Viewpoints

Volume 42, Issue 5, May 2023, Pages 1447-1462

10.30492/ijcce.2022.554082.5347

Sara Roosta; Seyed Majid Hashemianzadeh; Sajjad Gharaghani; Mohammad Hossein Karimi Jafari


In Silico Study of Sensing Performance Functionalized and Decorated Nanocone Toward H2S Gas

Volume 42, Issue 3, March 2023, Pages 704-721

10.30492/ijcce.2023.1974192.5734

Esmail Vessally; Seyed Omid Musavi; Issa Amini; Ezzatollah Najafi; Mohammad Reza Poor Heravi


A DFT Request for the Band Gap, NBO Analysis, and Global Reactivity of the Doped Metallofullerenes and their Complexes with H2 Molecules

Volume 42, Issue 3, March 2023, Pages 835-852

10.30492/ijcce.2023.560042.5519

Mustafa M. Kadhim; Sarvin Mohammadi Aghdam; Bayan Azizi; Sheida Ahmadi; Mohammad Reza Poor Heravi; Abdol Ghaffar Ebadi; Zahra Rahmani


Hetero-Diels–Alder Ligation (HDAL) of C20 Nanocage and Anti-Tumor Oxoindoline in Gas Phase and Solvent Phase, Using Density Functional Theory (DFT)

Volume 42, Issue 2, February 2023, Pages 369-380

10.30492/ijcce.2023.559384.5492

Mohammad Reza Poor Heravi; Sepideh Habibzadeh; Seyed Mohammad Shoaei; Zahra Rahmani; Abdol Ghaffar Ebadi; Nihat Mert; Handan Mert


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

Volume 41, Issue 12, December 2022, Pages 4064-4079

10.30492/ijcce.2022.538698.4927

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


Lipophilicity and Biological Activity Study of Several Caspofungin Antifungal Drugs Using QSAR and Monte Carlo Methods

Volume 41, Issue 12, December 2022, Pages 4132-4150

10.30492/ijcce.2022.535892.4880

Maria Nikkar; Robabeh Sayyadi Kordabadi; Omid Alizadeh; Ghasem Ghasemi


Investigation of Flutamide@Ethyleneimine as Drug Carrier by Nanocone and Nanotube Theoretically

Volume 41, Issue 10, October 2022, Pages 3275-3281

10.30492/ijcce.2021.542408.5014

Zhila Nazar Ali; Sayed Ali Ahmadi; Dadkhoda Ghazanfari; Enayatollah Sheikhhosseini; Razieh Razavi


Density Functional Theory Study of Anticancer/Nanocone in Biological Interaction

Volume 41, Issue 8, August 2022, Pages 2628-2634

10.30492/ijcce.2022.131624.4261

Yasaman Najibzadeh Vameghabadi; Enayatollah Sheikhhosseini; Mohammad Reza Akhgar; Sayed Ali Ahmadi


A Density Functional Theory Study on Possible Sensing of Boron Nitride Nanosheet and Its Doped Derivatives over the Amantadine Drug

Volume 41, Issue 7, July 2022, Pages 2213-2221

10.30492/ijcce.2022.561979.5587

Ebrahim Saedi Khosroshahi; Ladan Edjlali; Farnaz Behmagham; Mirzaagha Babazadeh; Elnaz Ghasemi


Computational Study of the Mechanism and Reactivity of -Himachalene in Presence of Carbenes Using DFT

Volume 41, Issue 2, February 2022, Pages 410-416

10.30492/ijcce.2020.120822.4119

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


Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19

Volume 41, Issue 1, January 2022, Pages 27-36

10.30492/ijcce.2020.127740.4132

Nadjib Chafai; Khalissa Benbouguerra; Salah Chafaa; Abdelkader Hellal