A theoretical perspective on strategies for modeling high performance nonlinear optical materials
Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction
The hydrogen evolution reaction (HER) is a promising process to produce high purity
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …
Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)
The high over-potential associated with water splitting hinders the wide production of
hydrogen and oxygen gases. Recent advancements in this field are being made by …
hydrogen and oxygen gases. Recent advancements in this field are being made by …
DFT of 5-fluoro-2-oxo-1H-pyrazine-3-carboxamide (OPC) adsorption, spectroscopic, solvent effect, and SERS analysis
DFT calculations at the B3LYP/6-311G* level were used to study 5-Fluoro-2-Oxo-1H-
Pyrazine-3-Carboxamide (OPC) adsorption onto four X 12 Y 12 fullerene-like nanocages …
Pyrazine-3-Carboxamide (OPC) adsorption onto four X 12 Y 12 fullerene-like nanocages …
A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages
AS Rad, K Ayub - Journal of Alloys and Compounds, 2016 - Elsevier
Density functional theory (DFT) calculations have been performed for adsorption of guanine
(a nucleobase) on the surface of Al 12 N 12 (AlN), Al 12 P 12 (AlP), B 12 N 12 (BN), and B …
(a nucleobase) on the surface of Al 12 N 12 (AlN), Al 12 P 12 (AlP), B 12 N 12 (BN), and B …
Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X 12 Y 12 …
K Ayub - Journal of Materials Chemistry C, 2016 - pubs.rsc.org
Density functional theory calculations have been performed for alkali metal encapsulated
X12Y12 nano-cages (X= B, Al and Y= N, P) to evaluate their stability, boundary crossing …
X12Y12 nano-cages (X= B, Al and Y= N, P) to evaluate their stability, boundary crossing …
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory
The adsorption of alkali and alkaline earth ions onto the exterior surface of inorganic
nanocages X 12 Y 12 (X= B, Al, Ga and Y= N, P, As) was investigated by using the density …
nanocages X 12 Y 12 (X= B, Al, Ga and Y= N, P, As) was investigated by using the density …
C24 Fullerene and its derivatives as a viable glucose sensor: DFT and TD-DFT studies
The requirement of highly sensitive, selective and responsive sensor for biomolecules
remains a subject of great interest and under the development. We aimed to explore new 0D …
remains a subject of great interest and under the development. We aimed to explore new 0D …
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response
Three series of compounds Li2F@ B12P12, Li3O@ B12P12 and Li4N@ B12P12 are
theoretically designed and investigated for their nonlinear optical response using density …
theoretically designed and investigated for their nonlinear optical response using density …
Adsorption of adipic acid in Al/BN/P nanocages: DFT investigations
JS Al-Otaibi, YS Mary, YS Mary… - Journal of Molecular …, 2021 - Springer
Drug delivery clusters based on nanocages recently have been the most capable to study.
Adipic acid (ADPA) interaction mechanism over nanocages of X (Al/B) 12Y (N/P) 12 was …
Adipic acid (ADPA) interaction mechanism over nanocages of X (Al/B) 12Y (N/P) 12 was …