| ۸۱ | Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug | ,, | Adsorption | 2019 |
| ۸۲ | Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation | , | Adsorption | 2019 |
| ۸۳ | Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier | Ali Arab,Najme Dastani, | Adsorption | 2019 |
| ۸۴ | The effects of electrolyte on the capacitive behavior of nanostructured molybdenum oxides | Hossein Farsi,Shokufeh Moghiminia,Andrew Riley,Zhihai Li | JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY | 2019 |
| ۸۵ | Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes | _ | Journal of Molecular Modeling | 2019 |
| ۸۶ | A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit 67 urils Analysis of electronic structure | _ | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2018 |
| ۸۷ | Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping A DFT Investigation of Electronic Structure AIM NMR NQR and NBO Analysis | _ | Journal of Cluster Science | 2018 |
| ۸۸ | Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous medium as well as under controlled pH conditions | _ | Journal of Molecular Liquids | 2018 |
| ۸۹ | 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 |
| ۹۰ | Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle An alternative theoretical approach based on DFT and MD | Kamel Maedeh,Morsali Ali | Applied Surface Science | 2018 |
| ۹۱ | 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 |
| ۹۲ | 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 |
| ۹۳ | 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 |
| ۹۴ | 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 |
| ۹۵ | 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 |
| ۹۶ | 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 |
| ۹۷ | 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 |
| ۹۸ | 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 |
| ۹۹ | 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 |
| ۱۰۰ | The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach | , | Journal of Biomolecular Structure and Dynamics | 2018 |
