مقالات در نشریات

#عنوان مقالهنویسندگاننشریهتاریخ انتشار
 
۲۱Evaluation 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 Liquids2017
۲۲DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules_MOLECULAR SIMULATION2017
۲۳A 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 Spectroscopy2018
۲۴Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study_Journal of Molecular Modeling2017
۲۵Solvent/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 Science2017
۲۶The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study_Journal of Molecular Modeling2017
۲۷DFT 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 Materials2017
۲۸The influence of nicotine on pioglitazone encapsulation into carbon nanotube the investigation of molecular dynamic and density functional theory_Journal of Biomolecular Structure and Dynamics2016
۲۹Molecular dynamics simulation and quantum chemical studies on the investigation of aluminum nitride nanotube as phosgene gas sensor_JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY2016
۳۰Theoretical 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 Chemistry2016
۳۱Solvent 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 Liquids2016
۳۲Investigation 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 CHEMISTRY2016
۳۳Quantum 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 Chemistry2015
۳۴Effects of the HCN adsorption on the structural and electronic parameters of the beryllium oxide nanotube_Structural Chemistry2015
۳۵The 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 Chemistry2015
۳۶Structural 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 Chemistry2015
۳۷Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles_Scientific Reports2021
۳۸The 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 Chemistry2012
۳۹Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes_Journal of Molecular Modeling2019
۴۰CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES_Journal of Theoretical and Computational Chemistry2013
نمایش ۲۱ تا ۴۰ مورد از کل ۱۵۱ مورد.