۸۱ | Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
۸۲ | DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules | _ | MOLECULAR SIMULATION | 2017 |
۸۳ | 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 |
۸۴ | 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 |
۸۵ | 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 |
۸۶ | 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 |
۸۷ | 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 |
۸۸ | Doped-SiCNT as a promising sensor for detection of CS2 molecule | _ | Journal of Sulfur Chemistry | 2017 |
۸۹ | 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 |
۹۰ | 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 |
۹۱ | 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 |
۹۲ | Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor | ,, | Journal of Molecular Liquids | 2016 |
۹۳ | 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 |
۹۴ | 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 |
۹۵ | 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 |
۹۶ | First-principles investigation of graphene sheet for sensing carbon dioxide | Farzad Farzaneh | International Journal of Advanced Biotechnology and Research | 2016 |
۹۷ | 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 |
۹۸ | A theoretical study on the structure of 2-amino-1 3 4-thiadiazole and its 5-substituted derivatives in the gas phase water THF and DMSO solutions | ,,, | Journal of Molecular Liquids | 2015 |
۹۹ | Structural QTAIM thermodynamic properties bonding aromaticity and NMR analyses of cation interactions of mono and divalent metal cations ( Li Na K Be2 | _ | Journal of Theoretical and Computational Chemistry | 2015 |
۱۰۰ | The analysis of electronic structures adsorption properties NBO QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube a DFT study | _ | Structural Chemistry | 2015 |