| Photocatalytic degradation of methylene blue with ZnO nanoparticles; a joint experimental and theoretical study M Irani, T Mohammadi, S Mohebbi Journal of the Mexican Chemical Society 60 (4), 218-225, 2016 | 108 | 2016 |
| Benchmark study of redox potential calculations for Iron–Sulfur clusters in proteins S Jafari, YA Tavares Santos, J Bergmann, M Irani, U Ryde Inorganic Chemistry 61 (16), 5991-6007, 2022 | 37 | 2022 |
| 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 S Gupta, GS Baweja, S Singh, M Irani, R Singh, V Asati European Journal of Medicinal Chemistry 261, 115826, 2023 | 27 | 2023 |
| Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis M Irani, U Tornvall, S Genheden, MW Larsen, R Hatti-Kaul, U Ryde Biochemistry 52 (7), 1280-1289, 2013 | 26 | 2013 |
| QM/MM study of the catalytic reaction of myrosinase; importance of assigning proper protonation states of active-site residues S Jafari, U Ryde, M Irani Journal of Chemical Theory and Computation 17 (3), 1822-1841, 2021 | 18 | 2021 |
| Catalytic mechanism of human glyoxalase I studied by quantum-mechanical cluster calculations S Jafari, U Ryde, M Irani Journal of Molecular Catalysis B: Enzymatic 131, 18-30, 2016 | 16 | 2016 |
| A joint experimental and theoretical study of kinetic and mechanism of rearrangement of allyl p-tolyl ether M Irani, M Haqgu, A Talebi, MR Gholami Journal of Molecular Structure: THEOCHEM 893 (1-3), 73-76, 2009 | 16 | 2009 |
| Higher flexibility of Glu-172 explains the unusual stereospecificity of glyoxalase I S Jafari, N Kazemi, U Ryde, M Irani Inorganic Chemistry 57 (9), 4944-4958, 2018 | 15 | 2018 |
| Selective aerobic photocatalytic oxidation of benzyl alcohol over spherical structured WO3/TiO2 nanocomposite under visible light irradiation E Safaei, S Mohebbi, M Irani Journal of Sol-Gel Science and Technology 87 (1), 170-182, 2018 | 14 | 2018 |
| Ethanol adsorption in cation-exchanged linde type L zeolite, studied by molecular simulations KR Shabolaghi, M Irani Computational and Theoretical Chemistry 1207, 113498, 2022 | 12 | 2022 |
| Quantum mechanics/molecular mechanics study of the reaction mechanism of glyoxalase I S Jafari, U Ryde, AEA Fouda, FS Alavi, G Dong, M Irani Inorganic Chemistry 59 (4), 2594-2603, 2020 | 10 | 2020 |
| Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods S Jafari, U Ryde, M Irani Scientific Reports 13 (1), 10832, 2023 | 8 | 2023 |
| Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations Z Rasouli, M Irani, S Jafari, R Ghavami Scientific Reports 11 (1), 6465, 2021 | 7 | 2021 |
| QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I S Jafari, U Ryde, M Irani Results in Chemistry 1, 100011, 2019 | 7 | 2019 |
| Theoretical study of protic solvents hydrogen bonding effect, on the reaction of cyclopentadiene and vinyl acetate; apart from the bulk properties M Irani, M Haqgu, MR Gholami Journal of Molecular Structure: THEOCHEM 909 (1-3), 86-90, 2009 | 7 | 2009 |
| Catalytic reaction mechanism of glyoxalase II: a quantum mechanics/molecular mechanics study J Shirazi, S Jafari, U Ryde, M Irani The Journal of Physical Chemistry B 127 (20), 4480-4495, 2023 | 6 | 2023 |
| Computational design of fusion proteins against ErbB2-amplified tumors inspired by ricin toxin Y Ahmadi Moghaddam, A Maroufi, S Zareei, M Irani Frontiers in Molecular Biosciences 10, 1098365, 2023 | 6 | 2023 |
| Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations MH Dehabadi, M Irani, U Ryde Inorganic Chemistry 64 (8), 3917-3929, 2025 | 5 | 2025 |
| Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study S Jafari, U Ryde, M Irani Inorganic Chemistry, 2020 | 5 | 2020 |
| A density functional theory study of cyclization of citronellal MR Zardoost, MR Gholami, M Irani, SA Siadati Progress in Reaction Kinetics and Mechanism 37 (2), 173-182, 2012 | 5 | 2012 |
Ulf RydeProfessor in Computational Chemistry, Lund UniversityVerified email at compchem.lu.se
