Yttrium-and zirconium-decorated Mg 12 O 12–X (X= Y, Zr) nanoclusters as sensors for diazomethane (CH 2 N 2) gas
Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in
various adverse effects upon exposure. Consequently, there has been increasing concern in …
various adverse effects upon exposure. Consequently, there has been increasing concern in …
Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium
The unique physicochemical properties of ionic liquids (ILs) have positioned them as a
significant class of solvents, making them a subject of considerable interest. In this …
significant class of solvents, making them a subject of considerable interest. In this …
Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH 3, PH 3 and NH 3 gases
A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation
Collagen amino acids play a pivotal role as essential building blocks within diverse
biological structures. Exploring their interactions with composite materials holds the potential …
biological structures. Exploring their interactions with composite materials holds the potential …
Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for …
This present study focuses on designing five bithienothiophene (BTTI) central core-based
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide
Although Chlorpyrifos which is also called chlorpyrifos ethyl an organophosphate
insecticide, acaricide and miticide has been reported to have been primarily use in the …
insecticide, acaricide and miticide has been reported to have been primarily use in the …
Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach
The remarkable ability for gas sensors to detect pollutants makes the development of
sensors an interesting one. Employing the density functional theory at the DFT/ωB97XD/def2 …
sensors an interesting one. Employing the density functional theory at the DFT/ωB97XD/def2 …
[HTML][HTML] Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in
cancer treatment, has spurred significant attention within the research community over the …
cancer treatment, has spurred significant attention within the research community over the …
[HTML][HTML] Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: a computational study
Recent attention has been directed towards the role of greenhouse gases, including
methane (CH 4), carbon dioxide (CO 2), and ammonia (NH 3), in driving climate change and …
methane (CH 4), carbon dioxide (CO 2), and ammonia (NH 3), in driving climate change and …
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@ QD) nanostructured as sensors for SO2 trapping
H Louis, K Chukwuemeka, EC Agwamba… - Journal of Molecular …, 2023 - Elsevier
In view of the numerous environmental hazards and health challenges linked to sulfur (iv)
oxide (SO 2), an indirect greenhouse gas, and the resultant need to develop efficient gas …
oxide (SO 2), an indirect greenhouse gas, and the resultant need to develop efficient gas …