| DFT study on the selective complexation of meso-2, 3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications S Kaviani, S Shahab, M Sheikhi, M Ahmadianarog Journal of Molecular Structure 1176, 901-907, 2019 | 42 | 2019 |
| Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study S Kaviani, S Shahab, M Sheikhi Physica E: Low-dimensional Systems and Nanostructures 126, 114473, 2021 | 40 | 2021 |
| A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox S Kaviani, S Shahab, M Sheikhi, V Potkin, H Zhou Computational and Theoretical Chemistry 1201, 113246, 2021 | 34 | 2021 |
| Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study S Kaviani, M Izadyar, MR Housaindokht Polyhedron 117, 623-627, 2016 | 24 | 2016 |
| Superalkali X3O (X= Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach M Sheikhi, S Kaviani, F Azarakhshi, S Shahab Computational and Theoretical Chemistry 1212, 113722, 2022 | 23 | 2022 |
| DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet S Kaviani, DA Tayurskii, OV Nedopekin, I Piyanzina Journal of Molecular Liquids 365, 120131, 2022 | 20 | 2022 |
| Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages M Sheikhi, Y Ahmadi, S Kaviani, S Shahab Structural Chemistry 32, 1181-1196, 2021 | 20 | 2021 |
| Investigation of adsorption of sulfanilamide drug on surfaces of the B12N12 and Al12N12 fullerenes: a DFT study F Azarakhshi, S Shahab, S Kaviani, M Sheikhi Letters in Organic Chemistry 18 (8), 640-655, 2021 | 19 | 2021 |
| A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+) S Kaviani, M Izadyar, MR Housaindokht Computational Biology and Chemistry 67, 114-121, 2017 | 18 | 2017 |
| A DFT study on the metal ion selectivity of deferiprone complexes S Kaviani, M Izadyar, MR Housaindokht Computational Biology and Chemistry 86, 107267, 2020 | 17 | 2020 |
| Investigation of adsorption tyrphostin AG528 anticancer drug upon the CNT (6, 6-6) nanotube: a DFT study M Sheikhi, S Shahab, R Alnajjar, M Ahmadianarog, S Kaviani Current Molecular Medicine 19 (2), 91-104, 2019 | 17 | 2019 |
| The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies S Kaviani, M Izadyar Journal of Molecular Structure 1166, 448-455, 2018 | 16 | 2018 |
| First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery S Kaviani, M Izadyar Materials Chemistry and Physics 276, 125375, 2022 | 15 | 2022 |
| Optimization, Spectroscopic (FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO analyses and electronic properties of two new pyrimidine derivatives S Shahab, M Sheikhi, L Filippovich, Z Ignatovich, A Muravsky, R Alnajjar, ... Chin J Struct Chem 38, 1615-1639, 2019 | 13 | 2019 |
| DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases S Kaviani, M Izadyar, MR Housaindokht Journal of Molecular Graphics and Modelling 80, 182-189, 2018 | 12 | 2018 |
| Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n= 5, 7, 10) clusters: A DFT benchmark study S Kaviani, II Piyanzina, OV Nedopekin, DA Tayurskii Materials Today Communications 33, 104851, 2022 | 11 | 2022 |
| Adsorption of doxepin drug on the surface of B 12N 12 and Al 12N 12 nanoclusters: DFT and TD-DFT perspectives E Balali, S Davatgaran, M Sheikhi, S Shahab, S Kaviani Main Group Chemistry 21 (1), 69-84, 2022 | 11 | 2022 |
| Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes M Sheikhi, F Azarakhshi, ES Tafreshi, S Kaviani, S Shahab, ... Bulletin of the Korean Chemical Society 42 (6), 878-888, 2021 | 11 | 2021 |
| A combined molecular dynamics and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease S Kaviani, M Izadyar, M Khavani, MR Housaindokht Journal of Molecular Liquids 317, 113933, 2020 | 11 | 2020 |
| Theoretical study of interaction between apalutamide anticancer drug and thymine by DFT method S Siyamak, S Masoome, K Mehrnoosh, S Shamsa, K Sadegh Jiegou Huaxue 38 (10), 1645-1663, 2019 | 11 | 2019 |
Siyamak Shahab (Сиямак Шахаб)International Sakharov Environmental University Minsk, BelarusVerified email at iseu.by
