Keywords = DFT
Hg(II) complexes constructed from indazole ligands as new heterogeneous catalyst for the Biginelli/Transesterification reaction: Synthesis and quantum-chemical investigations

Articles in Press, Accepted Manuscript, Available Online from 22 December 2021

10.30492/ijcce.2021.537711.4906

Elaheh Alikhani; Mehdi Pordel; Safar Ali Beyramabadi; Abolghasem Davoodnia


Theoretical study on the interaction of O2 over the 110 surface of Au and its effect on the reaction of CN-

Articles in Press, Accepted Manuscript, Available Online from 08 June 2022

10.30492/ijcce.2022.551038.5251

Hossein Nourmohamadi; Bahram Rezaei


Density functional theory study of anticancer/nanocone in biological interaction

Articles in Press, Accepted Manuscript, Available Online from 24 July 2022

10.30492/ijcce.2022.131624.4261

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


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


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


Quantum Chemical Investigations on C14C10-Branched-Chain Glucoside Isomers Towards Understanding Self-Assembly

Volume 39, Issue 3, May and June 2020, Pages 257-269

10.30492/ijcce.2020.34563

Imene Bayach; Teng Yong Tan; Vijay Manickam Achari; Rauzah Hashim


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, Spectral Characterization and DFT Calculations of New Co(II) Complexes Derived from Benzimidazoles

Volume 38, Issue 5, September and October 2019, Pages 111-120

10.30492/ijcce.2019.32274

Zahra Safavi Rad; Mehdi Pordel; Abolghasem Davoodnia


Synthesis, Physico-Chemical, Hirschfield Surface and DFT/B3LYP Calculation of Two New Hexahydropyrimidine Heterocyclic Compounds

Volume 38, Issue 4, July and August 2019, Pages 59-68

10.30492/ijcce.2019.31715

Ismail Khalil Warad; Mohammed Al-Nuri; Oraib Ali; Ibrahim M. Abu-Reidah; Assem Barakat; Taibi Ben Hadda; Abdelkader Zarrouk; Smaail Radi; Rachid Touzani; Elmsellem Hicham


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


Computational Evaluation of Corrosion Inhibition of Four Quinoline Derivatives on Carbon Steel in Aqueous Phase

Volume 38, Issue 1, January and February 2019, Pages 185-200

10.30492/ijcce.2019.29776

Shirin Elmi; Mohammad Mehdi Foroughi; Maryam Dehdab; Mehdi Shahidi-Zandi


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


Adsorption of Phosphine on a BN Nanosurface

Volume 37, Issue 1, January and February 2018, Pages 39-45

10.30492/ijcce.2018.26372

Sahar Mohajeri; Maziar Noei; Ali Akbar Salari; Zeynab Hoseini; Nastaran Ahmadaghaei; Nazanin Molaei