[HTML][HTML] Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS 2 for NH 3 gas detection
2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …
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 …
[HTML][HTML] Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH 3, PH 3 and NH 3 gases
EC Agwamba, H Louis, PO Olagoke, TE Gber… - RSC …, 2023 - pubs.rsc.org
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 …
Molecular modeling of the spectroscopic, structural, and bioactive potential of tetrahydropalmatine: insight from experimental and theoretical approach
Tetrahydropalmatine have been experimentally reported to have promising biological
applications, although detailed theoretical investigation on its structural activities regarding …
applications, although detailed theoretical investigation on its structural activities regarding …
[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 …
Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations
IJ Ikot, PO Olagoke, H Louis, DE Charlie… - International Journal of …, 2023 - Elsevier
In this work, adsorption of molecular hydrogen on five different metals: Aluminum, Calcium,
Magnesium, Nickel and Zinc decorated phosphorus-doped graphene have been …
Magnesium, Nickel and Zinc decorated phosphorus-doped graphene have been …
[HTML][HTML] Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
The need for novel antiviral drug particularly for hepatitis B (HBV) and C (HCV) virus cannot
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
Antibacterial potential of trihydroxycyclohexa-2, 4-diene-1-carboxylic acid: Insight from DFT, molecular docking, and molecular dynamic simulation
Abstract In this study,(z)-5-((3-(2, 3-dihydroxyphenyl) acryloyl) oxy)-1, 3, 4-
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation
In this study p-synephrine, a catecholamines that has sympathomimetic potency especially
for hypotension management was investigated for the effect of dielectric constant on non …
for hypotension management was investigated for the effect of dielectric constant on non …
Synthesis, characterization and theoretical investigations on the molecular structure, electronic property and anti-trypanosomal activity of benzenesulphonamide …
Sulfonamide-based carboxamide drugs have multiple active sites that confers them with a
variety of chemical and pharmacological activities. The combination of structural …
variety of chemical and pharmacological activities. The combination of structural …