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 …
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 …
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 …
Design and synthesis of novel 1, 2, 3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors
Abstract Novel 1, 2, 3-triazole linked coumarin and cinnamic acid analogs were designed,
synthesized, characterized, and evaluated for their ability to inhibit the α-amylase enzyme in …
synthesized, characterized, and evaluated for their ability to inhibit the α-amylase enzyme in …
Combined experimental and computational study of V-substituted lindqvist polyoxotungstate: screening by docking for potential antidiabetic activity
A Maalaoui, EC Agwamba, H Louis… - Inorganic …, 2023 - ACS Publications
In the current work, a novel vanadotungstate compound,(C6H9N2) 4 [V2W4O19]· 2H2O (1),
is isolated by a simple stepwise synthesis method and characterized by a combined …
is isolated by a simple stepwise synthesis method and characterized by a combined …
Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga12X12 (X …
Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and
Ge)(Ga 1 2 X 1 2, where X= N, O) as proficient adsorbents for 2, 4-dichloropropionic acid …
Ge)(Ga 1 2 X 1 2, where X= N, O) as proficient adsorbents for 2, 4-dichloropropionic acid …
[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 …