Terminal Group‐Oriented Self‐Assembly to Controllably Synthesize a Layer‐by‐Layer SnSe2 and MXene Heterostructure for Ultrastable Lithium Storage
Heterostructured materials integrate the advantages of adjustable electronic structure, fast
electron/ions transfer kinetics, and robust architectures, which have attracted considerable …
electron/ions transfer kinetics, and robust architectures, which have attracted considerable …
Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular …
M Mohammadzaheri, S Jamehbozorgi… - Physical Chemistry …, 2023 - pubs.rsc.org
We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …
Theoretical assessment of the solvent effect on the functionalization of Au32 and C60 nanocages with fluorouracil drug
M Sabet, S Tanreh, A Khosravi, M Astaraki… - Diamond and Related …, 2022 - Elsevier
We studied the interaction of 5-Fluorouracil (5-FU) with Au 32 and C 60 fullerene nanocage
by Density Functional Theory (DFT). From its different active sites, 5-FU was approached to …
by Density Functional Theory (DFT). From its different active sites, 5-FU was approached to …
Glycine: The gift that keeps on giving
E Boldyreva - Israel Journal of Chemistry, 2021 - Wiley Online Library
Glycine is a small molecule. It cannot change its conformation and is achiral. Despite the
apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It …
apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It …
Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5
M Mostafavi, S Tanreh, M Astaraki, B Farjah… - Physica B: Condensed …, 2022 - Elsevier
The emerging field of nanobiotechnology has recently paid great deals of attention to the
interface at which biomolecules interact with the surface of nanostructures to fabricate …
interface at which biomolecules interact with the surface of nanostructures to fabricate …
Janus XSSe/SiC (X= Mo, W) van der Waals heterostructures as promising water-splitting photocatalysts
Z Cui, K Bai, Y Ding, X Wang, E Li, J Zheng - Physica E: Low-dimensional …, 2020 - Elsevier
The stability, electronic, and optical behaviours of XSSe/SiC (X= Mo, W) vdWs
heterostructures have been investigated by first-principles calculations. The observed …
heterostructures have been investigated by first-principles calculations. The observed …
Theoretical assessments on the interaction between amino acids and the g-Mg 3 N 2 monolayer: dispersion corrected DFT and DFT-MD simulations
The interaction of a few amino acids (AAs) with the graphene-like magnesium nitride (g-
Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations …
Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations …
Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and …
In this present study, we have theoretically scrutinized the interaction mechanism of
Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets …
Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets …
The effect of oxygen-containing functional groups on formaldehyde adsorption in solution on carbon surface: A density functional theory study
X Yang, H Zhao, Z Qu, M He, Z Tang, S Lai… - Journal of Environmental …, 2021 - Elsevier
High-concentration formaldehyde-based wastewater causes a serious hazard to the human
body and ecosystem. Electro-Fenton technology can be used for the pre-treatment of high …
body and ecosystem. Electro-Fenton technology can be used for the pre-treatment of high …
Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution
Nanostructured materials with potent physicochemical behaviors have received remarkable
attention for drug delivery applications. Efficiency of a drug can be improved by increasing …
attention for drug delivery applications. Efficiency of a drug can be improved by increasing …