147 related articles for article (PubMed ID: 37540109)
1. Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation.
Mohammadzaheri M; Jamehbozorgi S; Ganji MD; Rezvani M; Javanshir Z
Phys Chem Chem Phys; 2023 Aug; 25(32):21492-21508. PubMed ID: 37540109
[TBL] [Abstract][Full Text] [Related]
2. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO.
Rössler N; Kotsis K; Staemmler V
Phys Chem Chem Phys; 2006 Feb; 8(6):697-706. PubMed ID: 16482309
[TBL] [Abstract][Full Text] [Related]
3. Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation.
Kamel M; Raissi H; Hashemzadeh H; Mohammadifard K
Amino Acids; 2020 Oct; 52(10):1465-1478. PubMed ID: 33098474
[TBL] [Abstract][Full Text] [Related]
4. Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF
Flores EM; Moreira ML; Piotrowski MJ
J Phys Chem A; 2020 May; 124(19):3778-3785. PubMed ID: 32329619
[TBL] [Abstract][Full Text] [Related]
5. Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers.
Larijani HT; Jahanshahi M; Ganji MD; Kiani MH
Phys Chem Chem Phys; 2017 Jan; 19(3):1896-1908. PubMed ID: 28004048
[TBL] [Abstract][Full Text] [Related]
6. Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study.
Wakhare SY; Deshpande MD
J Mol Graph Model; 2020 Dec; 101():107753. PubMed ID: 32979658
[TBL] [Abstract][Full Text] [Related]
7. Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.
Mahmood WK; Dakhal GY; Younus D; Issa AA; El-Sayed DS
J Mol Model; 2024 May; 30(6):165. PubMed ID: 38735975
[TBL] [Abstract][Full Text] [Related]
8. Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study.
Flores EM; Gouvea RA; Piotrowski MJ; Moreira ML
Phys Chem Chem Phys; 2018 Feb; 20(7):4953-4961. PubMed ID: 29387858
[TBL] [Abstract][Full Text] [Related]
9. Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results.
grosse Holthaus S; Köppen S; Frauenheim T; Ciacchi LC
J Chem Phys; 2014 Jun; 140(23):234707. PubMed ID: 24952560
[TBL] [Abstract][Full Text] [Related]
10. 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.
Hasanzade Z; Raissi H
J Biomol Struct Dyn; 2019 Jul; 37(10):2487-2497. PubMed ID: 30052134
[TBL] [Abstract][Full Text] [Related]
11. Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations.
Vatanparast M; Shariatinia Z
J Mol Graph Model; 2019 Jun; 89():50-59. PubMed ID: 30870649
[TBL] [Abstract][Full Text] [Related]
12. CO2 adsorption on polar surfaces of ZnO.
Farias SA; Longo E; Gargano R; Martins JB
J Mol Model; 2013 May; 19(5):2069-78. PubMed ID: 23093390
[TBL] [Abstract][Full Text] [Related]
13. Screening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method.
Shahabi M; Raissi H
J Biomol Struct Dyn; 2018 Aug; 36(10):2517-2529. PubMed ID: 28758844
[TBL] [Abstract][Full Text] [Related]
14. Photoelectron spectroscopic and electronic structure studies of CH(2)O bonding and reactivity on ZnO surfaces: steps in the methanol synthesis reaction.
Jones PM; May JA; Reitz JB; Solomon EI
Inorg Chem; 2004 May; 43(11):3349-70. PubMed ID: 15154797
[TBL] [Abstract][Full Text] [Related]
15. First-principle study of shear deformation effect on Mg adsorption by monolayer SnS
Ma M; Liu G; Ran W; Su D; Yang Z; Zhang G
J Mol Model; 2023 Nov; 29(12):390. PubMed ID: 38032390
[TBL] [Abstract][Full Text] [Related]
16. Modeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation.
Shaki H; Raissi H; Mollania F; Hashemzadeh H
J Biomol Struct Dyn; 2020 Mar; 38(5):1322-1334. PubMed ID: 31002028
[TBL] [Abstract][Full Text] [Related]
17. A computational study on the mercaptopurine drug interaction with aluminum nitride nanostructures: analyzed by Marcus theory of electron-transfer.
Hadi Kzar M; Al-Dolaimy F; Mujasam Batoo K; Hussain S; Sabah Ghnim Z; Hanoon Haroon N; Hussien Alawadi A; Alsalamy A; Soleymanabadi H
J Biomol Struct Dyn; 2023 Nov; ():1-9. PubMed ID: 37909481
[TBL] [Abstract][Full Text] [Related]
18. Chemical functionalization of the ZnO monolayer: structural and electronic properties.
Chen L; Cui Y; Xiong Z; Zhou M; Gao Y
RSC Adv; 2019 Jul; 9(38):21831-21843. PubMed ID: 35518889
[TBL] [Abstract][Full Text] [Related]
19. Experimental and first-principles study of guanine adsorption on ZnO clusters.
Chandraboss VL; Karthikeyan B; Senthilvelan S
Phys Chem Chem Phys; 2014 Nov; 16(42):23461-75. PubMed ID: 25266048
[TBL] [Abstract][Full Text] [Related]
20. Effect of the adsorption of oxygen on electronic structures and geometrical parameters of armchair single-wall carbon nanotubes: a density functional study.
Rafati AA; Hashemianzadeh SM; Nojini ZB
J Colloid Interface Sci; 2009 Aug; 336(1):1-12. PubMed ID: 19394629
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]