| Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24) on the detection and adsorption of Tabun molecule: DFT and … P Fallahi, H Jouypazadeh, H Farrokhpour Journal of Molecular Liquids 260, 138-148, 2018 | 67 | 2018 |
| DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C 24, C 12 Si 12, Al 12 N 12, Al 12 P 12, Be 12 O 12, B 12 N 12 and Mg 12 O … H Jouypazadeh, H Farrokhpour Journal of Molecular Structure 1164, 227-238, 2018 | 63 | 2018 |
| Description of adenine and cytosine on Au (111) nano surface using different DFT functionals (PW91PW91, wB97XD, M06-2X, M06-L and CAM-B3LYP) in the framework of ONIOM scheme … H Farrokhpour, H Jouypazadeh Chemical Physics 488, 1-10, 2017 | 44 | 2017 |
| Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT, TD-DFT … H Farrokhpour, H Jouypazadeh, S Vakili Sohroforouzani Molecular Physics 118 (4), 1626506, 2020 | 30 | 2020 |
| Theoretical investigation of the water splitting photocatalytic properties of pristine, Nb and V doped, and Nb-V co-doped (1 1 1) TaON nanosheets H Jouypazadeh, H Farrokhpour, MM Momeni Applied Surface Science 541, 148572, 2021 | 13 | 2021 |
| What does shape a topological atom? H Joypazadeh, S Shahbazian Foundations of Chemistry 16, 63-75, 2014 | 13 | 2014 |
| Theoretical insights into the electron affinity of manganese superhalogen compounds; NBO, QTAIM and energy decomposition analysis H Farrokhpour, M Yousefvand, H Hadadzadeh, H Jouypazadeh Molecular Physics 118 (15), e1718791, 2020 | 12 | 2020 |
| Chemisorption of pyrimidine nucleotide onto exterior surface of pristine B12N12 nanocluster: a theoretical study M Solimannejad, S Kamalinahad, M Noormohammadbeigi, ... Physical Chemistry Research 6 (1), 1-14, 2018 | 11 | 2018 |
| van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu (111) nanosurface H Farrokhpour, H Hadadzadeh, K Eskandari, M Movahedi, ... Applied Surface Science 422, 372-387, 2017 | 11 | 2017 |
| Directional affinity of a spherical Gold nanoparticle for the adsorption of DNA bases H Farrokhpour, S Abedi, H Jouypazadeh Colloids and Surfaces B: Biointerfaces 173, 493-503, 2019 | 10 | 2019 |
| A DFT study of the water-splitting photocatalytic properties of pristine, Nb-doped, and V-doped Ta3N5 monolayer nanosheets H Jouypazadeh, H Farrokhpour, MM Momeni Surfaces and Interfaces 26, 101379, 2021 | 9 | 2021 |
| ADSORPTION OF F-, CL-, LI+ AND NA+ ON THE EXTERIOR SURFACE OF MG12O12 NANO CAGE IN THE GAS PHASE AND WATER MEDIA: A DFT STUDY M Solimannejad, H Jouypazadeh, S Kamalinahad, ... PHYSICAL CHEMISTRY RESEARCH 4 (4), 591-605, 2016 | 9 | 2016 |
| Ab initio intermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes M Solimannejad, H Jouypazadeh, H Farrokhpour Molecular Physics 112 (22), 2924-2932, 2014 | 8 | 2014 |
| Pd/Cu-free cobalt-catalyzed suzuki and heck using green bio-magnetic hybrid and DFT-based theoretical study AR Hajipour, Z Khorsandi, M Ahmadi, H Jouypazadeh, B Mohammadi, ... Catalysis Letters, 1-9, 2021 | 7 | 2021 |
| New potential energy surface and rovibrational spectra of Ar⋯ HCl complex: An ab initio study H Jouypazadeh, M Solimannejad, H Farrokhpour Computational and Theoretical Chemistry 1083, 64-71, 2016 | 7 | 2016 |
| Water-vapochromic behavior of a mononuclear Pd (II) complex of piroxicam: A DFT and TD-DFT study H Jouypazadeh, H Farrokhpour, M Karbasizadeh, H Hadadzadeh Journal of Molecular Graphics and Modelling 102, 107773, 2021 | 5 | 2021 |
| Electron affinities of X12O12 (X = Be, Mg, and Ca), X12N12 (X = B, Al, and Ga), and X12P12 (X = B, Al, and Ga) nanocages: NBO calculations and energy … H Farrokhpour, M Yousefvand, H Jouypazadeh, H Hadadzadeh The European Physical Journal Plus 135, 1-14, 2020 | 5 | 2020 |
| Ab initio intermolecular potential energy surface of Ne··· NCCN van der Waals complex: effect of the place of midbond function on the interaction M Solimannejad, H Jouypazadeh, H Farrokhpour Molecular Physics 113 (21), 3303-3311, 2015 | 5 | 2015 |
| Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study H Jouypazadeh, S Arshadi, BC Panduro, A Kumar, S Habibzadeh, ... Journal of Molecular Graphics and Modelling 122, 108481, 2023 | 3 | 2023 |
| Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes H Jouypazadeh, H Farrokhpour, M Solimannejad Journal of molecular modeling 23, 1-7, 2017 | 3 | 2017 |
Mohammad SolimannejadProfessor of Computational Quantum Chemistry, Arak Universityaraku.ac.ir의 이메일 확인됨
