۲۱ | 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 |
۲۲ | DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules | _ | MOLECULAR SIMULATION | 2017 |
۲۳ | 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 |
۲۴ | Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
۲۵ | 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 |
۲۶ | The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
۲۷ | 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 |
۲۸ | 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 |
۲۹ | 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 |
۳۰ | 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 |
۳۱ | 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 |
۳۲ | 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 |
۳۳ | Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state | _ | Structural Chemistry | 2015 |
۳۴ | Effects of the HCN adsorption on the structural and electronic parameters of the beryllium oxide nanotube | _ | Structural Chemistry | 2015 |
۳۵ | 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 |
۳۶ | 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 |
۳۷ | Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles | _ | Scientific Reports | 2021 |
۳۸ | The effect of substitution on structure intramolecular hydrogen bonding strength electron density and resonance in 3-amino 2-iminomethyl acryl aldehyde | _ | Journal of Theoretical and Computational Chemistry | 2012 |
۳۹ | 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 |
۴۰ | CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES | _ | Journal of Theoretical and Computational Chemistry | 2013 |