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 …
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 …
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
NS Venkataramanan, A Suvitha, R Sahara - ACS omega, 2024 - ACS Publications
The adsorption of 5-fluorouracil (5FU) on Watson–Crick (WC) base pairs and Hoogsteen
(HT) base pairs has been studied using the dispersion-corrected density functional theory …
(HT) base pairs has been studied using the dispersion-corrected density functional theory …
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 …
Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules
MD Mohammadi, U Jethawa, A Chaudhari - Colloids and Surfaces A …, 2024 - Elsevier
We examined the gas sensing abilities of Li-decorated B 12 C 6 N 6 (B 12 C 6 N 6 Li) hybrid
nanocage, introducing B 12 C 6 N 6 for the first time in sensing applications. The toxic gas …
nanocage, introducing B 12 C 6 N 6 for the first time in sensing applications. The toxic gas …
DFT Analysis of Structural, Energetic and Electronic Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 1
The present study explores the modification of B12N12 nanocages with first-row transition
metals (3d TM atoms) in the configurations: doped (TMB11N12, B12N11TM), decorated …
metals (3d TM atoms) in the configurations: doped (TMB11N12, B12N11TM), decorated …
DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2
Due to its distinctive properties and semiconducting characteristics, B12N12 has been the
subject of many studies in the field of nanoscience, as it is a promising material for various …
subject of many studies in the field of nanoscience, as it is a promising material for various …
Teoria do funcional da densidade aplicada ao estudo da interação entre nanogaiolas B12 N12 puras e dopadas com cobre e níquel com os gases tóxicos CO e CNCl
ALP SILVA - 2023 - tedebc.ufma.br
Esta tese apresenta um estudo da adsorção de CO e CNCl em superfícies de B12N12
puras e dopadas com cobre e níquel usando cálculos baseados na teoria do funcional da …
puras e dopadas com cobre e níquel usando cálculos baseados na teoria do funcional da …