| 101 | The computational study of the -Fe2O3 nanoparticle as Carmustine drug delivery system DFT approach | Khorram Rabeeh,Morsali Ali | Journal of Biomolecular Structure and Dynamics | 2018 |
| 102 | Theoretical Prediction of Adsorption Properties of Carmustine Drug on Various Sites of the Outer Surface of the Single-Walled Boron Nitride Nanotube and Investigation of Urea Effect on Drug Delivery by DFT and MD | Mortazavifar Azam | Journal of Cluster Science | 2018 |
| 103 | Comprehensive theoretical prediction of the dynamics and stability properties of Tegafur pharmaceutical agent on the Graphene based nanostructures in aqueous environment | _ | Applied Surface Science | 2018 |
| 104 | Covalent organic framework as smart and high efficient carrier for anticancer drug delivery a DFT calculations and molecular dynamics simulation study | _ | Journal of Physics D: Applied Physics | 2018 |
| 105 | Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles | _ | Journal of Molecular Liquids | 2018 |
| 106 | A density functional theory-based analysis of the structural topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube | Bakhtiari Akbar,Moradnia Heidar | Journal of Biomolecular Structure and Dynamics | 2018 |
| 107 | Analysis of the structures energetics and vibrational frequencies for the hydrogen-bonded interaction of nucleic acid bases with Carmustine pharmaceutical agent a detailed computational approach | Khorram Rabeeh | Structural Chemistry | 2018 |
| 108 | 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 |
| 109 | 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 |
| 110 | The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach | , | Journal of Biomolecular Structure and Dynamics | 2018 |
| 111 | Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands a theoretical study | Maasoumeh Jafarpour | RSC Advances | 2018 |
| 112 | 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 |
| 113 | The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 114 | 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 |
| 115 | Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 116 | DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules | _ | MOLECULAR SIMULATION | 2017 |
| 117 | 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 |
| 118 | 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 |
| 119 | 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 |
| 120 | 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 |
