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The concept of molecular scaffolds as defining core structures of organic molecules is utilised in many areas of chemistry and cheminformatics, e.g. drug design, chemical classification, or the analysis of high-throughput screening data. Here, we present Scaffold Generator, a comprehensive open library for the generation, handling, and display of molecular scaffolds, scaffold trees and networks. The new library is based on the Chemistry Development Kit (CDK) and highly customisable through multiple settings, e.g. five different structural framework definitions are available. For display of scaffold hierarchies, the open GraphStream Java library is utilised. Performance snapshots with natural products (NP) from the COCONUT (COlleCtion of Open Natural prodUcTs) database and drug molecules from DrugBank are reported. The generation of a scaffold network from more than 450,000 NP can be achieved within a single day.
Short Selling
(2022)
We propose a quantum-mechanical model to calculate the nonlinear differential conductance of a single molecular junction immersed in a solvent, either in pure form or as a binary mixture with varying volume fraction. The solvent mixture is captured by a dielectric continuum model for which the resulting spectral density is determined within the Gladstone-Dale approach. The conductance of the molecular junction is calculated by a real-time diagrammatic technique. We find a strong variation of the conductance maximum for varying volume fraction of the solvent mixture. Importantly, the calculated molecular nonlinear conductance shows a very good agreement with experimentally measured data for common molecular junctions in various polar solvent mixtures.
Supply-Chain-Angriffe sind eine akute Bedrohung für jedes Unternehmen. Einen Softwarelieferanten auszunutzen, um eine große Anzahl seiner Kunden zu erreichen, ist eine ausgeklügelte und erfolgreiche Methode aktueller Hacker. Die Spezialisierung der Unternehmen auf ihre Kernkompetenzen, die Globalisierung der Lieferketten (im folgendem wird Supply Chain und Lieferkette synonym verwendet), sowie die Digitalisierung entlang der Wertschöpfungskette sind nur einige Beispiele, wieso Angreifer vermehrt die Vertrauensbeziehung zwischen Kunden und Lieferanten verstärkt für Angriffe ausnutzen. Dieser Artikel erläutert Cyber-Angriffe in Bezug auf eine Supply Chain und zeigt Sicherheitsmechanismen für die erfolgreiche Verteidigung.
Damit die medizinische Versorgung weiterhin flächendeckend gewährleistet werden kann und den explodierenden Kosten Einhalt geboten wird, muss ein Gesundheitswesen der Zukunft auf digitalen Technologien basieren. Die Kritikalität der entsprechenden Health-Services ruft Cyber-Sicherheit auf den Plan – die Sensibilität der im Gesundheitswesen verarbeiteten Daten den Datenschutz. Ein zukunftsfähiges Gesundheitswesen braucht einen stringenten Rechtsrahmen, eine moderne cloudbasierte Telematikinfrastruktur, die je nach Sicherheitsbedarf in verschiedenen Modellen umgesetzt werden kann, einen restriktiven Umgang mit globalen Public-Cloud-Providern, eine besonders gesicherte, leistungsstarke Forschungsdateninfrastruktur – etwa zur Optimierung von KI-Fähigkeiten, sichere Gesundheitsanwendungen und einiges mehr. Hier ein Ausblick.
The printing variable least addressed in previous research aiming to reveal the effect of the FFF process parameters on the printed PLA part’s quality and properties is the filament color. Moreover, the color of the PLA, as well as its manufacturer, are rarely mentioned when the experimental conditions for the printing of the samples are described, although current existing data reveal that their influence on the final characteristics of the print should not be neglected. In order to point out the importance of this influential parameter, a natural and a black-colored PLA filament, produced by the same manufacturer, were selected. The dimensional accuracy, tensile strength, and friction properties of the samples were analyzed and compared for printing temperatures ranging from 200 C up to 240 C. The experimental results clearly showed different characteristics depending on the polymer color of samples printed under the same conditions. Therefore, the optimization of the FFF process parameters for the 3D-printing of PLA should always start with the proper selection of the type of the PLA material, regarding both its color and the fabricant.
For proton exchange membrane water electrolysis (PEMWE) to become competitive, the cost of stack components, such as bipolar plates (BPP), needs to be reduced. This can be achieved by using coated low-cost materials, such as copper as alternative to titanium. Herein we report on highly corrosion-resistant copper BPP coated with niobium. All investigated samples showed excellent corrosion resistance properties, with corrosion currents lower than 0.1 µA cm−2 in a simulated PEM electrolyzer environment at two different pH values. The physico-chemical properties of the Nb coatings are thoroughly characterized by scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS), X-ray photoelectron spectroscopy (XPS), and atomic force microscopy (AFM). A 30 µm thick Nb coating fully protects the Cu against corrosion due to the formation of a passive oxide layer on its surface, predominantly composed of Nb2O5. The thickness of the passive oxide layer determined by both EIS and XPS is in the range of 10 nm. The results reported here demonstrate the effectiveness of Nb for protecting Cu against corrosion, opening the possibility to use it for the manufacturing of BPP for PEMWE. The latter was confirmed by its successful implementation in a single cell PEMWE based on hydraulic compression technology.
Third-party tracking is a common and broadly used technique on the Web. Different defense mechanisms have emerged to counter these practices (e.g. browser vendors that ban all third-party cookies). However, these countermeasures only target third-party trackers and ignore the first party because the narrative is that such monitoring is mostly used to improve the utilized service (e.g. analytical services). In this paper, we present a large-scale measurement study that analyzes tracking performed by the first party but utilized by a third party to circumvent standard tracking preventing techniques. We visit the top 15,000 websites to analyze first-party cookies used to track users and a technique called “DNS CNAME cloaking”, which can be used by a third party to place first-party cookies. Using this data, we show that 76% of sites effectively utilize such tracking techniques. In a long-running analysis, we show that the usage of such cookies increased by more than 50% over 2021.