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Host-guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil
(Springer Wien, 2021)
In this study, it has been reported the host-guest complex properties of calix[4]arene compounds (the 3rd generation supramolecule) against the 5-fluorouracil (5-FU) anticancer drug by density functional theory calculations ...
Removal of aniline from aqueous solution by activated kaolinite: Kinetic, equilibrium and thermodynamic studies
(Elsevier, 2019)
In this study, the adsorption kinetics, equilibrium and thermodynamics of aniline on native (NK) and acid activated (AK) kaolinites were examined. It was shown that modification of kaolinite with acid not only increases ...
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
(Elsevier, 2020)
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
(Elsevier, 2020)
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 ...
Functional nanoporous carbons from hydrothermally treated biomass for environmental purification
(Elsevier Science Bv, 2013)
Hydrothermal carbonization (HTC) was utilized as a pretreatment method to convert high oxygen content lignocellulosic biomass, otherwise invaluable renewable material, to a more condensed functional material for higher ...
Adsorption of hydrogen sulfide as initial step of H2S removal: A DFT study on metal exchanged ZSM-12 clusters
(Elsevier, 2016)
The molecular adsorption of hydrogen sulfide has been theoretically studied via DFT on additional framework with cations of metals (Fe, Co, Ni, Cu and Zn) in 14T-channel ZSM-12 zeolite cluster model. The method employed ...
A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B
(Elsevier B.V., 2021)
The molecular adsorption of hydrogen sulfide has been investigated theoretically by using Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4,0) single-walled carbon nanotubes (SWCNTs). The ...
The supramolecularly complexes of calix[4]arene 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 ...
