| 81 | 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 |
| 82 | The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 83 | 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 |
| 84 | Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 85 | DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules | _ | MOLECULAR SIMULATION | 2017 |
| 86 | 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 |
| 87 | 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 |
| 88 | 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 |
| 89 | 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 |
| 90 | 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 |
| 91 | Doped-SiCNT as a promising sensor for detection of CS2 molecule | _ | Journal of Sulfur Chemistry | 2017 |
| 92 | 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 |
| 93 | 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 |
| 94 | 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 |
| 95 | Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor | ,, | Journal of Molecular Liquids | 2016 |
| 96 | 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 |
| 97 | Molecular dynamics simulation and quantum chemical studies on the investigation of aluminum nitride nanotube as phosgene gas sensor | _ | JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2016 |
| 98 | DFT study of the adsorption of H2S H2Se and SO2 gas molecules on the surface of Fullerene | farzad Farzaneh | International Journal of Advanced Biotechnology and Research | 2016 |
| 99 | First-principles investigation of graphene sheet for sensing carbon dioxide | Farzad Farzaneh | International Journal of Advanced Biotechnology and Research | 2016 |
| 100 | The influence of nicotine on pioglitazone encapsulation into carbon nanotube the investigation of molecular dynamic and density functional theory | _ | Journal of Biomolecular Structure and Dynamics | 2016 |