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 …
Zinc‐Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2
Adsorption of SO2 on pure B12P12 and Zn‐doped B12P12 is investigated through density
functional theory methods. Zn adsorption on BP delivers four optimized geometries: B‐Top …
functional theory methods. Zn adsorption on BP delivers four optimized geometries: B‐Top …
Transport and recombination properties of group-III doped SiCNTs
P Gong, YY Yang, WD Ma, XY Fang, XL Jing… - Physica E: Low …, 2021 - Elsevier
Silicon carbide nanotubes (SiCNTs) have attracted extensive scientific and commercial
interest due to their excellent properties. Based on the first principles, the lattice and energy …
interest due to their excellent properties. Based on the first principles, the lattice and energy …
Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials
Gas sensing materials have been widely explored recently owing to their versatile
environmental and agriculture monitoring applications. The present study advocates the …
environmental and agriculture monitoring applications. The present study advocates the …
Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT …
MRSA Janjua - Inorganic Chemistry, 2021 - ACS Publications
Emission of harmful pollutants from different sources into the environment is a major
problem nowadays. Organochlorine pesticides such as DDT (C14H9Cl5) are toxic, bio …
problem nowadays. Organochlorine pesticides such as DDT (C14H9Cl5) are toxic, bio …
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
The gas sensing applications of nanocages find intense attention in environmental
monitoring. In this research, the adsorption of nitrogen and sulfur-containing gaseous …
monitoring. In this research, the adsorption of nitrogen and sulfur-containing gaseous …
Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis
Tetragonal graphene nano-capsule (TGC), a novel stable carbon allotrope of sp2
hybridization is designed and doped with phosphorus (P) to study the O3 and SO2 gas …
hybridization is designed and doped with phosphorus (P) to study the O3 and SO2 gas …
Adsorption of thiophene on the surfaces of X12Y12 (X= Al, B, and Y= N, P) nanoclusters; A DFT study
AS Rad, K Ayub - Journal of Molecular Liquids, 2017 - Elsevier
Density functional theory (DFT) calculations are performed to study the response of X 12 Y
12 nanoclusters (Al 12 N 12, Al 12 P 12, B 12 N 12, and B 12 P 12) towards adsorption of …
12 nanoclusters (Al 12 N 12, Al 12 P 12, B 12 N 12, and B 12 P 12) towards adsorption of …
Is it possible to use X12Y12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug
R Padash, A Sobhani-Nasab, M Rahimi-Nasrabadi… - Applied Physics A, 2018 - Springer
For the first time, the adsorption of 4-aminopyridine (4-AP) drug onto four X 12 Y 12 fullerene-
like nanocages (Al 12 N 12, Al 12 P 12, B 12 N 12, and B 12 P 12) was investigated using …
like nanocages (Al 12 N 12, Al 12 P 12, B 12 N 12, and B 12 P 12) was investigated using …
Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3–A DFT study
Gas sensors are instruments that detects and monitors the presence of harmful and toxic
gases in the atmosphere. They are an essential tool for maintaining environmental health …
gases in the atmosphere. They are an essential tool for maintaining environmental health …