Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M= Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin …
ZM Shabavi, E Shakerzadeh, T Yadav… - Diamond and Related …, 2024 - Elsevier
The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C 17 H
18 FN 3 O 3), levofloxacin (C 18 H 20 FN 3 O 4), moxifloxacin (C 21 H 24 FN 3 O 4) …
18 FN 3 O 3), levofloxacin (C 18 H 20 FN 3 O 4), moxifloxacin (C 21 H 24 FN 3 O 4) …
Cu-modified B12N12 nanocage as a chemical sensor for nitrogen monoxide gas: a density functional theory study
This work studied the adsorption of nitrogen monoxide gas on Cu-modified B12N12
nanocage as a chemical sensor application. We performed quantum chemical calculations …
nanocage as a chemical sensor application. We performed quantum chemical calculations …
MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study
ALP Silva, JJG Varela Júnior - Journal of Inorganic and Organometallic …, 2024 - Springer
The development of sensors for hazardous gases based on metal-modified B12N12
nanocages has attracted the attention of researchers. In this theoretical study, the …
nanocages has attracted the attention of researchers. In this theoretical study, the …
Sensitivity of pure and Ni-decorated boron nitride B12N12 nanocages toward CH4, H2S, and N2 biogases: A DFT study
The sensitivity of pure and Ni-decorated boron nitride (B 12 N 12) nanocages toward CH 4,
H 2 S, and N 2 biogases was adequately unveiled by employing versatile density functional …
H 2 S, and N 2 biogases was adequately unveiled by employing versatile density functional …
A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters
In this industrial era, the use of low-dimensional nanomaterials as gas sensors for
environmental monitoring has received enormous interest. To develop an effective sensing …
environmental monitoring has received enormous interest. To develop an effective sensing …
Determining the binding mechanism of B12N12 (Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 gases
KW Qadir, MD Mohammadi, NJ Ridha… - Microporous and …, 2024 - Elsevier
In this study, an exploration of molecular interactions between CH 4, CO, CO 2, H 2 O, N 2,
NH 3, NO, NO 2, O 2, SO 2 gas molecules and B 12 N 12 (Zn) nanocage is conducted using …
NH 3, NO, NO 2, O 2, SO 2 gas molecules and B 12 N 12 (Zn) nanocage is conducted using …
DFT study of TM (Sc–Zn) modified B12N12 nanocage as sensor for N2O gas selective detection
N de Sousa Sousa, WCL do Nascimento… - Sensors and Actuators A …, 2024 - Elsevier
Nitrous oxide (N 2 O) is a toxic gas which has worrying environmental effects. In addition to
its role as a greenhouse gas, N 2 O can also contribute to the destruction of the ozone layer …
its role as a greenhouse gas, N 2 O can also contribute to the destruction of the ozone layer …
Boron-nitride nanostructures for the detection of harmful gases (CO, CO2, H2S, N2O, and SO2)
L Palomino-Asencio, E García-Hernández… - Computational and …, 2024 - Elsevier
Boron-nitride (BN) structures are considered materials with several applications, including
sensing platforms. Through density functional theory calculations based on the PBE-D3/6 …
sensing platforms. Through density functional theory calculations based on the PBE-D3/6 …
Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and …
The electron-spin duality and propagation of the active sites of free electrons are of interest
for adsorbing the guests and fixing them with strong hydrogen bonds (HB). The coherence of …
for adsorbing the guests and fixing them with strong hydrogen bonds (HB). The coherence of …
Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A …
N de Sousa Sousa, R Pereira Silva… - Langmuir, 2024 - ACS Publications
This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine
(Cad) detection using advanced density functional theory (DFT) calculations. The study …
(Cad) detection using advanced density functional theory (DFT) calculations. The study …