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CheSweet: An application to predict glycan's chemicals shifts
(Journal of Open Source Software, 2018-01)
The knowledge of the tridimensional structure of glycans is necessary to understand in detail, at atomic level, the molecular processes in which they are involved. Chemical Shifts (CS) are observables obtained from Nuclear ...
Classification of RNA backbone conformations into rotamers using 13C' chemical shifts: Exploring how far we can go
(PeerJ Inc., 2019-10)
The conformational space of the ribose-phosphate backbone is very complex as it is defined in terms of six torsional angles. To help delimit the RNA backbone conformational preferences, 46 rotamers have been defined in ...
Why downfield proton chemical shifts are not reliable aromaticity indicators
(American Chemical Society, 2005-12)
(Chemical Equation Presented) Traces of magnetizability, traces of magnetic shielding at the hydrogen nuclei, and nucleus-independent chemical shift are not reliable aromaticity quantifiers for planar conjugated hydrocarbons. ...
Bias dependent response reversal in chemically sensitive metal oxide semiconductor capacitors
(American Institute of Physics, 2008-12)
Conditions for reversal of the voltage shift in chemically sensitive metal oxide semiconductor capacitors are surveyed with the pulsed illumination technique in SiSi O2 Me0 capacitors, with annular Pd and Au gates under ...
A Multi-standard Approach for GIAO 13C NMR Calculations
(American Chemical Society, 2009-12)
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After ...
Single Ni Sites Supported on CeO 2 (111) Reveal Cooperative Effects in the Water-Gas Shift Reaction
(American Chemical Society, 2019-04)
Density functional theory (DFT) calculations have been performed to study the water-gas shift (WGS) reaction mechanism via the formation of a carboxyl (COOH) intermediate over a low-loaded Ni/CeO 2 (111) model catalyst for ...
Pelletized Cu-Ni/CePr5 catalysts for H2 purification via Water Gas Shift reaction
(Elsevier, 2020-07-01)
Water Gas Shift (WGS) reaction recently gained attraction as a purifying method to remove CO in H2 stream produced from bio-alcohols reforming for fuel cells applications. In previous works, we tested Cu-Ni samples supported ...
Bioinspired integrated nanosystems based on solid-state nanopores: “iontronic” transduction of biological, chemical and physical stimuli
(Royal Society of Chemistry, 2017-03)
The ability of living systems to respond to stimuli and process information has encouraged scientists to develop integrated nanosystems displaying similar functions and capabilities. In this regard, biological pores have ...
Spectral signatures of canthaxanthin translocation in the orange carotenoid protein
(American Chemical Society, 2020-12)
The orange carotenoid protein (OCP) is involved in the photoprotective processes in cyanobacteria via nonphotochemical quenching. Triggered by blue-green light absorption, the carotenoid chromophore undergoes translocation, ...