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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 ...
A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster
(Pergamon-Elsevier Science Ltd, 2020)
In this study, hydrogen molecule adsorption was investigated on additional framework of Mg atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption enthalpy and adsorption energy, chemical potential, ...
Highly monodispersed palladium-ruthenium alloy nanoparticles assembled on poly(N-vinyl-pyrrolidone) for dehydrocoupling of dimethylamine-borane: An experimental and density functional theory study
(Academic Press Inc Elsevier Science, 2019)
This study reports on one of the best heterogeneous catalysts for the dehydrogenation of dimethylamineborane (DMAB). This new catalytic system consists of highly monodisperse Pd and Ru alloy nanoparticles supported by ...
Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide for the Dimethyl Amine Borane (DMAB) dehydrogenation at ambient conditions: An Experimental and Density Functional Theory Study
(Nature Publishing Group, 2019)
In this paper, we present the synthesis, characterization, catalytic and computational studies of Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide (PtIr@GO) for dimethylamine borane (DMAB) dehydrogenation. ...
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) ...
Bimetallic platinum-rhodium nanocomposites for dimethylamine borane dehydrogenation: an experimental and density functional theory study
(Royal Soc Chemistry, 2020)
In this study, bimetallic platinum-rhodium nanocomposites supported on graphene oxide (PtRh@GO) were synthesized and used as a catalyst in the dimethylamine borane (DMAB) dehydrogenation. The synthesized PtRh@GO catalyst ...
Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO
(Elsevier, 2020)
In present work, the Density-Functional-Theory computations were applied for the platinum, nickel and palladium doped (6,0) single-walled carbon nanotubes (SWCNTs) to investigate the utility for NO gas sensing at the ...
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 ...
