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 …
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 …
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 …
Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells
R Sharafat, A Basharat, U Salma, J Iqbal… - Journal of Physics and …, 2024 - Elsevier
Hole-transporting materials (HTMs) could boost the proficiency of third generation-
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives
DO Odey, H Louis, DK Ita, HO Edet… - …, 2023 - Wiley Online Library
Abstract 3, 4, 5‐trihydroxybenzlic acid (gallic acid) and its derivatives exist mostly as
secondary metabolites of the phenol family found in plants. Herein, the interaction of gallic …
secondary metabolites of the phenol family found in plants. Herein, the interaction of gallic …
Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n= 1–4)
Despite the fact that n-corannulene oligomers (n= 1–4) have a variety of electronic and
optical properties, including the ability to be tuned and the potential to be used as light …
optical properties, including the ability to be tuned and the potential to be used as light …
[HTML][HTML] Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV …
Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the
body's immune defense—has captured increased interest from modern researchers. This …
body's immune defense—has captured increased interest from modern researchers. This …
Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug
EU Ejiofor, JE Ishebe, I Benjamin, GA Okon, TE Gber… - Heliyon, 2023 - cell.com
In recent years, scientists have been actively exploring and expanding biosensor
technologies and materials to meet the growing societal demands in healthcare and other …
technologies and materials to meet the growing societal demands in healthcare and other …
[HTML][HTML] Nano-enhanced drug delivery of dacarbazine using heteroatoms (B, N, P, S) doped Ag-functionalized silicene nanomaterials: Insight from density functional …
Cancer remains a major global health concern, necessitating the development of novel and
more effective treatment strategies. This research focused on exploring the potential of …
more effective treatment strategies. This research focused on exploring the potential of …
Modeling of anthranilhydrazide (HL1) salicylhydrazone and its copper complexes Cu (I) and Cu (II) as a potential antimicrobial and antituberculosis therapeutic …
Antimicrobial and antituberculosis activities of transition metal complex Cu (I) and Cu (II)
from salicylhydrazone of anthranihydrazide (HL1) have been theoretically investigated using …
from salicylhydrazone of anthranihydrazide (HL1) have been theoretically investigated using …