Background: Alzheimer's disease (AD) and frontotemporal dementia (FTD) are both progressive neurological disorders that affect the elderly. Distinguishing between individuals suffering from these two diseases in the early stages can be quite challenging, and due to their different treatments, it has become an important problem. Machine learning (ML) algorithms can be helpful in this matter due to their high ability to manage large data and deliver high-quality diagnostic results.
View Article and Find Full Text PDFThe increasing demand for clean fuels and sustainable products has attracted much interest in the development of active and selective catalysts for CO conversion to desirable products. This review maps the theoretical progress of the different facets of most commercial catalysts, including Co, Fe, Ni, Rh, and Ru. All relevant elementary steps involving CO dissociation and hydrogenation and their dependence on surface structure, surface coverage, temperature, and pressure are considered.
View Article and Find Full Text PDFCarbon dioxide (CO) hydrogenation is an energetic process which could be made more efficient through the use of effective catalysts, for example transition metal carbides. Here, we have employed calculations based on the density functional theory (DFT) to evaluate the reaction processes of CO hydrogenation to methane (CH), carbon monoxide (CO), methanol (CHOH), formaldehyde (CHO), and formic acid (HCOOH) over the carbon-terminated niobium carbide (111) surface. First, we have studied the adsorption geometries and energies of 25 different surface-adsorbed species, followed by calculations of all of the elementary steps in the CO hydrogenation process.
View Article and Find Full Text PDFAs promising materials for the reduction of greenhouse gases, transition-metal carbides, which are highly active in the hydrogenation of CO , are mainly considered. In this regard, the reaction mechanism of CO hydrogenation to useful products on the Nb-terminated NbC (111) surface is investigated by applying density functional theory calculations. The computational results display that the formation of CH , CH OH, and CO are more favored than other compounds, where CH is the dominant product.
View Article and Find Full Text PDFWe investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport.
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