Nanoporous triangulene-based frameworks for the separation of petroleum hydrocarbons: Electronic, magnetic, optical, and adsorption properties
Triangulene-based nanostructures have been recently synthesized in great variety,
demonstrating exceptional physics and chemistry. Herein we investigate triangulene-based …
demonstrating exceptional physics and chemistry. Herein we investigate triangulene-based …
Exploring the structural, electronic, and hydrogen storage properties of hexagonal boron nitride and carbon nanotubes: insights from single-walled to doped double …
This study investigates the structural intricacies and properties of single-walled nanotubes
(SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) …
(SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) …
Highly efficient spin field-effect transistor based on nanographene and hBN heterostructures: spintronic and quantum transport properties
Intense efforts are being undertaken to design atomic-scale nanodevices in response to the
demand for novel electronic/spintronic devices to address the problems facing the current …
demand for novel electronic/spintronic devices to address the problems facing the current …
Tailoring TiO2 finite nanotubes: Do**-induced modulation of electronic, optical, and hydrogen storage properties
In this study, we employ density functional theory calculations to investigate the properties of
finite single walled TiO 2 finite nanotubes (TiO 2 NTs). The constructed nanotubes …
finite single walled TiO 2 finite nanotubes (TiO 2 NTs). The constructed nanotubes …
[HTML][HTML] Electronic and gas sensing properties of ultrathin TiO2 quantum dots: A first-principles study
Clean air is essential for a sustainable and healthy human settlement. Hazardous gases
produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods …
produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods …
MXenes quantum dots for efficient pesticide adsorbents: A first principal study of the adsorption capability
In the quest for environmental preservation, illness prevention, and food safety, the
development of highly sensitive pesticide sensors is crucial. This study delves into the …
development of highly sensitive pesticide sensors is crucial. This study delves into the …
2D biphenylene-based nanostructures as prospective drug delivery carriers of carvedilol and levosim: DFT study
Drug delivery using 2D biphenylene-based nanostructures is investigated using DFT
calculations. The explored nanostructures are energetically and dynamically stable with …
calculations. The explored nanostructures are energetically and dynamically stable with …
Peculiar trap** behavior of porous organic nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective
The current study explores the trap** of harmful gases using porous organic cage CC1, a
covalently bound imine cage with accessible voids. Using WB97XD/6-311G (d, p) theory …
covalently bound imine cage with accessible voids. Using WB97XD/6-311G (d, p) theory …
Harnessing the Potential of Graphene Quantum Dots for Multifunctional Biomedical Applications
Y Han, H Hao, H Zeng, H Li, X Niu, W Qi… - The Chemical …, 2024 - Wiley Online Library
The existing and emerging demand for materials for life and health has contributed to the
cultivation and development of respective markets. Nevertheless, the current generation of …
cultivation and development of respective markets. Nevertheless, the current generation of …
[HTML][HTML] Chemically functionalized AlN quantum dots for effective sensing and removal of methanol, ethanol, and formaldehyde: A first principle study
In this study, we delve into the structural and electronic intricacies of 2D aluminum nitride
quantum dots (AlN-QDs) and their derivatives. Through detailed analysis, we uncover …
quantum dots (AlN-QDs) and their derivatives. Through detailed analysis, we uncover …