Now showing items 1-5 of 5
Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory study
(Pergamon-Elsevier Science Ltd, 2019)
In this study, it has been investigated the use of Pt doped carbon nanotube for the hydrogen gas sensor at room temperature and compared with available experimental literature data. The WB97XD method with 6-31G(d,p) and ...
Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol
Density functional theory calculations have been carried out to investigate the adsorption of methanol on the surface of Ga and Ge-doped graphene clusters and in order to explore the potential of doped graphene as a gas ...
Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene
(Pergamon-Elsevier Science Ltd, 2020)
In this study, the Al-doped graphene structure was investigated as a sensor for the detection of acetaldehyde molecules at room temperature using density functional theory (DFT). The hybrid B3LYP method with 6-31G (d, p) ...
A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing
In this study, Density Functional Theory calculations have been utilized for the platinum doped (4,0) single walled carbon nanotube (SWCNT) in order to investigate the use of the CO gas sensor at room temperature. Hybrid ...
The supramolecularly complexes of calixarene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing
(Springer Science and Business Media B.V., 2021)
While the world is in search of a vaccine that can cure COVID-19 disease, favipiravir is the most commonly used antiviral drug in the treatment of patients during the pandemic process. In this study, we investigated the ...