ListarINAM_Articles por tema "computational chemistry"
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A Frequency Domain Analysis of the Excitability and Bifurcations of the FitzHugh–Nagumo Neuron Model
American Chemical Society (2021-11-18)The dynamics of neurons consist of oscillating patterns of a membrane potential that underpin the operation of biological intelligence. The FitzHugh−Nagumo (FHN) model for neuron excitability generates rich dynamical ... -
Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting
(2017-11-01)The efficient integration of photoactive and catalytic materials is key to promoting photoelectrochemical water splitting as a sustainable energy technology built on solar power. Here, we report highly stable water splitting ... -
Level Alignment as Descriptor for Semiconductor/Catalyst Systems in Water Splitting: The Case of Hematite/Cobalt Hexacyanoferrate Photoanodes
(2017-11-23)The realization of artificial photosynthesis may depend on the efficient integration of photoactive semiconductors and catalysts to promote photoelectrochemical water splitting. Many efforts are currently devoted to the ... -
QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate
American Chemical Society (2021-06-04)The environmental problems derived from the generalized plastic consumption and disposal could find a friendly solution in enzymatic biodegradation. Recently, two hydrolases from Ideonella sakaiensis 201-F6 and the ...