| 101 | DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug | Akbari Alireza,Mortazavifar Azam | Journal of Molecular Liquids | 2018 |
| 102 | Assessment of the chitosan-functionalized graphene oxide as a carrier for loading Thioguanine, an antitumor drug and effect of urea on adsorption process: Combination of DFT computational and Molecular Dynamics Simulation Studies | _ | Journal of Biomolecular Structure and Dynamics | 2018 |
| 103 | The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach | , | Journal of Biomolecular Structure and Dynamics | 2018 |
| 104 | Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands a theoretical study | Maasoumeh Jafarpour | RSC Advances | 2018 |
| 105 | DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle | _ | Journal of Inorganic and Organometallic Polymers and Materials | 2017 |
| 106 | The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 107 | Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier Density functional theory investigation and a molecular dynamics | _ | Applied Surface Science | 2017 |
| 108 | Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 109 | DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules | _ | MOLECULAR SIMULATION | 2017 |
| 110 | Evaluation of solvent and ion effects upon leflunomide adsorption characteristics on (60) zigzag single-walled carbon nanotube and immobilized dihydroorotate dehydrogenase activity A computational DFT and experimental study | _ | Journal of Molecular Liquids | 2017 |
| 111 | Assessment of DFT Calculations and Molecular Dynamics Simulation on the Application of Zinc Oxide Nanotube as Hydrogen Cyanide Gas Sensor | _ | Journal of Inorganic and Organometallic Polymers and Materials | 2017 |
| 112 | Screening of the structural topological and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method | _ | Journal of Biomolecular Structure and Dynamics | 2017 |
| 113 | Assessment of solvent effects on the interaction of Carmustine drug with the pristine and COOH-functionalized single-walled carbon nanotubes A DFT perspective | Khorram Rabeeh,Morsali Ali | Journal of Molecular Liquids | 2017 |
| 114 | Mechanistic energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine | Shaki Hosein,Morsali Ali,Hakimi Mohammad,Beyramabadi Ali | Journal of the Serbian Chemical Society | 2017 |
| 115 | Doped-SiCNT as a promising sensor for detection of CS2 molecule | _ | Journal of Sulfur Chemistry | 2017 |
| 116 | Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system | Kamel Maedeh,Morsali Ali | Journal of Molecular Liquids | 2017 |
| 117 | Investigation of the molecular structure electronic properties AIM NBO NMR and NQR parameters for the interaction of Sc Ga and Mg-doped (6 0) aluminum nitride nanotubes with COCl2 gas by DFT study | _ | JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2016 |
| 118 | Solvent effects on the structural electronic properties and intramolecular N H O hydrogen bond strength of 5-aminomethylene-pyrimidine-2 4 6 trion with DFT calculations | _ | Journal of Molecular Liquids | 2016 |
| 119 | Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor | ,, | Journal of Molecular Liquids | 2016 |
| 120 | Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2 4 6-cycloheptatrien-1-one in the gas phase and solution Substituent effects and their positions | _ | Journal of Theoretical and Computational Chemistry | 2016 |