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Orchestrated mass transport for quantitative liquid-phase transmission electron microscopy
(2023-11-03)
This doctoral thesis was realized at the frontier between Liquid-Phase Transmission Electron Microscopy (LP-TEM) and Microfluidics. It contributes to the elevation of LP-TEM to a quantitative experimental technique for the ...
Fast correction of errors in the DFT-calculated energies of gaseous nitrogen-containing species
(Wiley, 2021-03-03)
Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from the inaccurate description of the ...
Enantioselective transannular reactions by palladium-catalysed conjugate addition of aryl boronic acids
(Royal Society of Chemistry, 2022-05-12)
A palladium-catalyzed asymmeric conjugate addition of aryl boronic acids to medium-sized cycloalkenones followed by intramolecular aldol trapping is reported. The use of in situ formed [Pd/(QuinoxP*)] as the catalyst enables ...
Sonochemical oxidation of technical lignin to obtain nanoparticles with enhanced functionality
(RSC, 2023-11)
Kraft lignin (KL) was treated by employing mild oxidation conditions enhanced by ultrasound irradiation (US) for obtaining more functionalized particles, avoiding the undesired side reactions of degradation and depolymerization. ...
Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations
(Nature, 2023-12)
The Calcium Silicate Hydrate (C-S-H) nucleation is a crucial step during cement hydration and determines to a great extent the rheology, microstructure, and properties of the cement paste. Recent evidence indicates that ...
Pottery making tradition in Logroño: an archaeometric approach to the Late Medieval workshops
(Springer, 2021-04-23)
This paper deals with the findings of Hospital Viejo site of Logroño (La Rioja, Spain), which yielded the largest evidence of local pottery production, comprising three kilns and a potters’ dump (13th–15th centuries). The ...
CNN-based flow field prediction for bus aerodynamics analysis
(Nature, 2023-10)
The aim of this article is to evaluate the ability of a convolutional neural network (CNN) to predict velocity and pressure aerodynamic fields in heavy vehicles. For training and testing the developed CNN, various CFD ...
Seeing a talking face matters: Infants' segmentation of continuous auditory-visual speech
(WILEY, 2023)
Visual speech cues from a speaker's talking face aid speech
segmentation in adults, but despite the importance of
speech segmentation in language acquisition, little is known
about the possible influence of visual speech ...
Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations
(RSC, 2023-10)
Transition metals directly contribute to the neurotoxicity of the aggregates of the amyloid-forming Aβ peptide. The understanding and rationalization of the coordination modes of metals to Aβ amyloid is, therefore, of ...
The Debye’s model for the dielectric relaxation of liquid water and the role of cross-dipolar correlations. A MD-simulations study
(AIP, 2023-10)
By means of massive (more than 1.2 · 106 molecules) molecular dynamics simulations at 300 K we have disentangled self- and cross-dipolar contributions to the dielectric relaxation of liquid water that cannot be experimentally ...