ListarInstitute of Advanced Materials (INAM) 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 ... -
Activation and friction in enzymatic loop opening and closing dynamics
Springer Nature (2024-03-20)Protein loop dynamics have recently been recognized as central to enzymatic activity, specificity and stability. However, the factors controlling loop opening and closing kinetics have remained elusive. Here, we combine ... -
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 ...