Iranian Journal of Chemistry and Chemical Engineering - Articles List

Keywords = DFT

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

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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

Quantum Computational, Structural Characterization, Hirshfeld Surface, Electronic Properties and Molecular Docking Studies on N-(2,3,5,6-TetraFluoropyridin-4-yl) Formamide

Volume 42, Issue 8, August 2023, Pages 2438-2450

10.30492/ijcce.2023.1971367.5673

Alpaslan Bayrakdar

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

Theoretical Study on the Interaction of O2 over the 110 Surface of Au and Its Effect on the Reaction of CN-

Volume 42, Issue 2, February 2023, Pages 381-387

10.30492/ijcce.2022.551038.5251

Hossein Nourmohamadi; Bahram Rezaei

Hg(II) Complexes Constructed from Indazole Ligands as New Heterogeneous Catalyst for the Biginelli/Transesterification Reaction: Synthesis and Quantum-Chemical Investigations

Volume 41, Issue 10, October 2022, Pages 3323-3332

10.30492/ijcce.2021.537711.4906

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

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

Graphitic Carbon Nitride Nanosheet as an Excellent Compound for the Adsorption of Calcium and Magnesium Ions: Theoretical and Experimental Studies

Volume 41, Issue 5, May 2022, Pages 1512-1527

10.30492/ijcce.2021.139841.4428

Mahdieh Chegeni; Mehrnoosh Enjedani

Synthesis, Characterization, and DFT Calculation of some New Pyrimidine Derivatives and Theoretical Studies on the Corrosion Inhibition Performance

Volume 41, Issue 5, May 2022, Pages 1643-1656

10.30492/ijcce.2021.521495.4479

Esvet Akbas; Adem Ruzgar; Akbas Cagla; Sahin Ertan

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

Possible Sensing Ability of Boron Nitride Nanosheet and Its Al– and Si–Doped Derivatives for Methimazole Drug by Computational Study

Volume 40, Issue 4, September and October 2021, Pages 1001-1011

10.30492/ijcce.2021.141635.4498

Esmail Vessally; Parya Farajzadeh; Ezzatollah Najafi

Theoretical Vibrational Analysis of Bidentate and Unidentate Coordination of Carbonate, Nitrate, Sulfate, and Perchlorate Ions to a Metal

Volume 40, Issue 3, May and June 2021, Pages 881-887

10.30492/ijcce.2020.38180

Fatih Ucun; Ahmet Tokatlı

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

Novel Schiff Bases of Pyrrole: Synthesis, Experimental and Theoretical Characterizations, Fluorescent Properties and Molecular Docking

Volume 37, Issue 6, November and December 2018, Pages 59-72

10.30492/ijcce.2018.29358

Maryam Khashi; Safar Ali Beyramabadi; Azar Gharib

The Crystallographic, Spectroscopic and Theoretical Studies on (E)-2-[((4-fluorophenyl)imino)methyl]-4-nitrophenol and (E)-2-[((3-fluorophenyl)imino)methyl]-4-nitrophenol Compounds

Volume 37, Issue 5, September and October 2018, Pages 55-65

10.30492/ijcce.2018.35424

Güneş Demirtaş; Necmi Dege; Erbil Ağar; Songül Şahin

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

Cyanogen, Methylacetylene, Hydroquinone, Ethylacetylene, Aniline, Pyrrole, and Ethanol Detection by Using BNNT: DFT Studies

Volume 36, Issue 5, October 2017, Pages 89-98

10.30492/ijcce.2017.24715

Sahar Mohajeri; Maziar Noei; Nazanin Molaei

Iranian Journal of Chemistry and Chemical Engineering

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