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Majidian, S.; Rashid, H. I.; Naghdi, Y.; Irani, M.; Samadi, S.* Copper-Catalyzed Simultaneous Dehydrogenation and Enantioselective Allylic Oxidation of Alkanes Using Chiral Heterogeneous Ligands to Produce Allylic Esters and Theoretical Investigation of the Mechanism. Appl. Organomet. Chem. 2024, e7857. https://doi.org/https://doi.org/10.1002/aoc.7857.

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Haji Dehabadi, M.; Saidi, H.; Zafari, F.; Irani, M.* Assessing the Accuracy and Efficacy of Multiscale Computational Methods in Predicting Reaction Mechanisms and Kinetics of S_N2 Reactions and Claisen Rearrangement. Sci. Rep. 2024, 14 (1), 16791. https://doi.org/10.1038/s41598-024-67468-x.

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Hoseyni, K.; Sepehri, B.; Irani, M.* Discovery of New Glyoxalase I Inhibitors by Repurposing of FDA-Approved Drugs: An in Silico Study. J. Mol. Struct. 2024, 1312 (P1), 138522. https://doi.org/10.1016/j.molstruc.2024.138522.

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Jafari, S.; Ryde, U.; Irani, M.* QM/MM Study of the Catalytic Reaction of Aphid Myrosinase. Int. J. Biol. Macromol. 2024, 262, 130089. https://doi.org/https://doi.org/10.1016/j.ijbiomac.2024.130089.

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Gupta, S.; Baweja, G. S.; Singh, S.; Irani, M.; Singh, R.; Asati, V.* Integrated Fragment-Based Drug Design and Virtual Screening Techniques for Exploring the Antidiabetic Potential of Thiazolidine-2,4-Diones: Design, Synthesis and in Vivo Studies. Eur. J. Med. Chem. 2023, 261, 115826. https://doi.org/https://doi.org/10.1016/j.ejmech.2023.115826.

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Jafari, S.; Ryde, U.; Irani, M.* Two Local Minima for Structures of [4Fe–4S] Clusters Obtained with Density Functional Theory Methods. Sci. Rep. 2023, 13 (1), 10832. https://doi.org/10.1038/s41598-023-37755-0.

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Shirazi, J.; Jafari, S.; Ryde, U.; Irani, M.* Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics Study. J. Phys. Chem. B 2023, 127 (20), 4480–4495. https://doi.org/10.1021/acs.jpcb.3c01495.

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Ahmadi Moghaddam, Y.;* Maroufi, A.; Zareei, S.; Irani, M. Computational Design of Fusion Proteins against ErbB2-Amplified Tumors Inspired by Ricin Toxin. Front. Mol. Biosci. 2023, 10, 1098365. https://doi.org/10.3389/FMOLB.2023.1098365.

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Hoseyni, K.; Farshidfar, B.; Irani, M.* Theoretical Study of the kinetic-isotope effect on the catalytic reaction of the Escherichia coli Glyoxalase I. Chem. Res. 2022, 4 (2), 103–107. http://www.chemistryresearches.ir/article_149759.html?lang=en.

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Sepehri, B.;* Ghavami, R.;* Mahmoudi, F.; Irani, M.; Ahmadi, R.; Moradi, D. Identifying SARS-CoV-2 Main Protease Inhibitors by Applying the Computer Screening of a Large Database of Molecules. SAR QSAR Environ. Res. 2022, 33 (5), 341–356. https://doi.org/10.1080/1062936X.2022.2050424.

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Ahmadi, R.; Sepehri, B.;* Irani, M.; Ghavami, R.* In-Silico Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Design New Anti-Cancer Agent. Comb. Chem. High Throughput Screen. 2023, 26 (4), 696–705. https://doi.org/10.2174/1386207325666220421104008.

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Jafari, S.; Santos, Y. A. T.: Bergmann, J.; Irani, M.; Ryde, U.* Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins. Inorg. Chem. 2022, 61 (16), 5991–6007. https://doi.org/10.1021/acs.inorgchem.1c03422. 

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Ahmadi, R.; Sepehri, B.;* Ghavami, R.;* Irani, M. Robust and Predictive QSAR Models for Predicting the D₂, 5-HT_1A, and 5-HT_2A Inhibition Activities of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives as Atypical Antipsychotic Drugs. J. Mol. Struct. 2022, 1259, 132753. https://doi.org/10.1016/j.molstruc.2022.132753.

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Ramezani Shabolaghi, K.; Irani, M.* Ethanol Adsorption in Cation-Exchanged Linde Type L Zeolite, Studied by Molecular Simulations. Comput. Theor. Chem. 2022, 1207, 113498. https://doi.org/10.1016/j.comptc.2021.113498.

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Jafari, S.; Ryde, U.;* Irani, M.* QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues. J. Chem. Theory Comput. 2021, 17 (3), 1822–1841. https://doi.org/10.1021/acs.jctc.0c01121. 

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Jafari, S.; Ryde, U.; Irani, M.* Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study. Inorg. Chem. 2021, 60 (1), 303–314. https://doi.org/10.1021/acs.inorgchem.0c02957. 

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Rasouli, Z.; Irani, M.; Jafari, S.; Ghavami, R.* Study of Interaction of Metal Ions with Methylthymol Blue by Chemometrics and Quantum Chemical Calculations. Sci. Rep. 2021, 11 (1), 6465. https://doi.org/10.1038/s41598-021-85940-w.

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Azarakhsh, M.; Irani, M.* Theoretical Study of Chemoselectivity of Acetylene Hydrates. Chem. Res. 2020, 3 (1), 21–28. https://doi.org/10.22036/ijc.2019.188246.1078.

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Parvaneh, S.; Parsa, H.; Irani, M.* Can a Quantum Mechanical Cluster Model Explain the Special Stereospecificity of Glyoxalase I? Comput. Theor. Chem. 2020, 1188, 112944. https://doi.org/https://doi.org/10.1016/j.comptc.2020.112944. 

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Irani, M.;* Abdollahi, Z.; Fatemi, E. S.; Mohebbi, S. Photocatalytic Degradation and Adsorption of Rhodamin B Dye on CdSe and CdS Nanoparticles. Appl. Chem. 2020, 56, 23–38. https://doi.org/10.22075/chem.2019.17813.1638. 

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Jafari, S.; Ryde, U.; Fouda, A. E. A.; Alavi, F. S.; Dong, G.; Irani, M.* Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I. Inorg. Chem. 2020, 59 (4), 2594–2603. https://doi.org/10.1021/acs.inorgchem.9b03621. 

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Jafari, S.; Ryde, U.; Irani, M.* QM/MM Study of the Stereospecific Proton Exchange of Glutathiohydroxyacetone by Glyoxalase I. Results Chem. 2019, 1, 100011. https://doi.org/10.1016/j.rechem.2019.100011. 

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Jafari, S.; Kazemi, N.; Ryde, U.; Irani, M.* Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase I. Inorg. Chem. 2018, 57 (9), 4944–4958. https://doi.org/10.1021/acs.inorgchem.7b03215. 

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Safaei, E.; Mohebbi, S.;* Irani, M. Selective Aerobic Photocatalytic Oxidation of Benzyl Alcohol over Spherical Structured WO₃/TiO₂ Nanocomposite under Visible Light Irradiation. J. Sol-Gel Sci. Technol. 2018, 87 (1), 170–182. https://doi.org/10.1007/s10971-018-4720-0.

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Irani, M.;* Mohammadi, T.; Mohebbi, S. Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study. J. Mex. Chem. Soc. 2016, 60 (4), 218–225. https://doi.org/https://doi.org/10.29356/jmcs.v60i4.115.

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Jafari, S.; Ryde, U.; Irani, M.* Catalytic Mechanism of Human Glyoxalase I Studied by Quantum-Mechanical Cluster Calculations. J. Mol. Catal. B Enzym. 2016, 131, 18–30. https://doi.org/10.1016/j.molcatb.2016.05.010. 

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Irani, M.;* Heydaryan, S. Enantioselectivity of Lipase B from Candida Antarctica in the Transesterification Reaction of (R, S)-1-Phenylethanol and S-Ethyl Thio-Octanoate; a Density Functional Study. Sci. Iran. 2015, 22 (6), 2309–2318. https://doi.org/10.1029/2005JE002426. 

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Irani, M.; Törnvall, U.; Genheden, S.; Larsen, M. W.; Hatti-Kaul, R.; Ryde, U.* Amino Acid Oxidation of Candida Antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis. Biochemistry 2013, 52 (7), 1280–1289. https://doi.org/10.1021/bi301298m. 

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Zardoost, M. R.;* Gholami, M. R.; Irani, M.; Siadati, S. A. A Density Functional Theory Study of Cyclization of Citronellal. Prog. React. Kinet. Mech. 2012, 37 (2), 173–182. https://doi.org/10.3184/146867812X13332734805828. 

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Irani, M.; Haqgu, M.; Talebi, A.; Gholami, M. R.* A Joint Experimental and Theoretical Study of Kinetic and Mechanism of Rearrangement of Allyl P-Tolyl Ether. J. Mol. Struct. THEOCHEM 2009, 893 (1–3), 73–76. https://doi.org/10.1016/j.theochem.2008.09.030.

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Irani, M.; Haqgu, M.; Gholami, M. R.* Theoretical Study of Protic Solvents Hydrogen Bonding Effect, on the Reaction of Cyclopentadiene and Vinyl Acetate; Apart from the Bulk Properties. J. Mol. Struct. THEOCHEM 2009, 909 (1–3), 86–90. https://doi.org/10.1016/j.theochem.2009.05.033. 

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Haqghu, M.; Irani, M.; Gholami, M. R.* Theoretical Study of Solvent and Substituent Effects on the Reactions of 1,4-Benzoquinone with Cyclopentadiene and Cyclohexadiene. Prog. React. Kinet. Mech. 2008, 33 (2), 191–206. https://doi.org/10.3184/146867808X315742.

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Haqghu, M.; Irani, M.; Gholami, M. R.* Theoretical Study of Kinetics and Mechanism of Reactions of Hydroxylamine and Amineoxide Anion with Methyl Iodide in Gas and Aqueous Phases. Prog. React. Kinet. Mech. 2007, 32 (1), 29–50. https://doi.org/10.3184/146867807X227462.

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