DFT modelling of the NO reduction process at the Cu-doped SrTiO3(1 0 0) stepped surface
Sign Up to like & getrecommendations! Published in 2020 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2020.119813
Abstract: Abstract Three-way catalytic converters are used to convert the toxic CO and NO automotive emissions into more environmentally sustainable products as CO2 and N2/N2O. In the recent years, the strict control of NOX emission has… read more here.
Keywords: reduction; process doped; reduction process; modelling reduction ... See more keywords
DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin
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DOI: 10.3390/ma15020649
Abstract: This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical… read more here.
Keywords: toxin; molecular structure; structure; dft modelling ... See more keywords
Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties
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DOI: 10.3390/nano13050841
Abstract: Diamanes are unique 2D carbon materials that can be obtained by the adsorption of light atoms or molecular groups onto the surfaces of bilayer graphene. Modification of the parent bilayers, such as through twisting of… read more here.
Keywords: like films; diamane like; films based; dft modelling ... See more keywords