| How accurate is the CASPT2 method? Z Azizi, BO Roos, V Veryazov Physical Chemistry Chemical Physics 8 (23), 2727-2732, 2006 | 70 | 2006 |
| Conductivity tuning of charged triazine and heptazine graphitic carbon nitride (g-C3N4) quantum dots via nonmetal (B, O, S, P) doping: DFT calculations M Ghashghaee, Z Azizi, M Ghambarian Journal of Physics and Chemistry of Solids 141, 109422, 2020 | 67 | 2020 |
| Synthesis of 9H-furo [2, 3-f] chromene derivatives by promoting ZnO nanoparticles F Rostami-Charati, Z Hossaini, F Sheikholeslami-Farahani, Z Azizi, ... Combinatorial chemistry & high throughput screening 18 (9), 872-880, 2015 | 66 | 2015 |
| Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations M Ghambarian, Z Azizi, M Ghashghaee Physical Chemistry Chemical Physics 22 (17), 9677-9684, 2020 | 52 | 2020 |
| Phosphorene defects for high-quality detection of nitric oxide and carbon monoxide: A periodic density functional study M Ghambarian, Z Azizi, M Ghashghaee Chemical Engineering Journal 396, 125247, 2020 | 46 | 2020 |
| Adsorption of iron (II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights M Ghashghaee, Z Azizi, M Ghambarian Adsorption 26, 429-442, 2020 | 46 | 2020 |
| Hydrogen detection on black phosphorene doped with Ni, Pd, and Pt: Periodic density functional calculations M Ghambarian, Z Azizi, M Ghashghaee International Journal of Hydrogen Energy 45 (32), 16298-16309, 2020 | 44 | 2020 |
| Fe3O4@C@OSO3H as an efficient, recyclable magnetic nanocatalyst in Pechmann condensation: green synthesis, characterization, and theoretical study Z Samiei, S Soleimani-Amiri, Z Azizi Molecular Diversity 25, 67-86, 2021 | 43 | 2021 |
| Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration M Ghashghaee, Z Azizi, M Ghambarian International Journal of Hydrogen Energy 45 (33), 16918-16928, 2020 | 43 | 2020 |
| Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective M Ghambarian, M Ghashghaee, Z Azizi, M Balar Structural Chemistry 30, 137-150, 2019 | 43 | 2019 |
| Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters M Ghashghaee, M Ghambarian, Z Azizi Molecular Simulation 45 (2), 154-163, 2019 | 39 | 2019 |
| Characterization of nonsegregated C17Si3 heterofullerenic isomers using density functional theory method S Soleimani‐Amiri, M Koohi, Z Azizi Journal of the Chinese Chemical Society 65 (12), 1453-1464, 2018 | 39 | 2018 |
| Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: a hybrid density functional study M Ghambarian, Z Azizi, M Ghashghaee Computational Materials Science 118, 147-154, 2016 | 39 | 2016 |
| Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational study M Ghashghaee, M Ghambarian, Z Azizi Structural Chemistry 27, 467-475, 2016 | 39 | 2016 |
| Substitutional doping of black phosphorene with boron, nitrogen, and arsenic for sulfur trioxide detection: a theoretical perspective M Ghashghaee, Z Azizi, M Ghambarian Journal of Sulfur Chemistry 41 (4), 399-420, 2020 | 37 | 2020 |
| Coordination and siting of Cu+ ion adsorbed into silicalite-2 porous structure: A density functional theory study M Ghambarian, M Ghashghaee, Z Azizi Physical Chemistry Research 5 (1), 135-152, 2017 | 36 | 2017 |
| Theoretical insights into sensing of hexavalent chromium on buckled and planar polymeric carbon nitride nanosheets of heptazine and triazine structures M Ghashghaee, M Ghambarian, Z Azizi Molecular Simulation 46 (1), 54-61, 2020 | 35 | 2020 |
| Saturated N, X-Heterocyclic Carbenes (X= N, O, S, P, Si, C, and B): Stability, Nucleophilicity, and Basicity Z Azizi, M Ghambarian, MA Rezaei, M Ghashghaee Australian Journal of Chemistry 68 (9), 1438-1445, 2015 | 35 | 2015 |
| Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures: polymeric slab vs. quantum dot M Ghashghaee, Z Azizi, M Ghambarian Structural Chemistry 31, 1137-1148, 2020 | 34 | 2020 |
| Design of 3‐aminophenol‐grafted polymer‐modified zinc sulphide nanoparticles as drug delivery system M Abniki, Z Azizi, HA Panahi IET nanobiotechnology 15 (8), 664-673, 2021 | 33 | 2021 |
