Universität Innsbruck - Data Repository
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271 research outputs found
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Transition-path sampling for run-and-tumble particles
No full text<p>We elaborate and validate a generalization of the renowned transition-path-sampling algorithm for a paradigmatic model of active particles, namely, the run-and-tumble particles. Notwithstanding the nonequilibrium character of these particles, we show how the consequent lack of the microscopical reversibility property, which is usually required by transition-path sampling, can be circumvented by identifying reasonable backward dynamics with a well-defined path-probability density. Our method is then applied to characterize the structure and kinetics of rare transition pathways undergone by run-and-tumble particles having to cross a potential barrier in order to find a target.</p>
Total Syntheses of (+)-Waixenicin A, (+)-9-Deacetoxy-14,15- deepoxyxeniculin, and (−)-Xeniafaraunol A
No full textDataset Stability of selected exhaled breath volatiles stored in Tenax® TA adsorbent tubes at -80 °C
No full text<p>Agilent GC/MS records</p>
Spectral Data for "Application of MALDI TOF and DART Mass Spectrometry as Novel Tools for the Classification of Anaerobic Gut Fungi Strains "
No full text<p>Spectral Data are stored in 5 folders. The MALDI folder contains all MALDI files. The DART data is split into positive and negative ion mode and two Batches for the core Data set of one week old samples and an additional Batch called Robust for the 72h and > 3-week old samples. The continous numbering starts at 1 for both 1 week old batches, which means that spectrum 1 in the second Batch corresponds to spectrum 13, spectrum 2 to spectrum 14 etc. DART spectra are stored as triplicate measurements which were averaged for analysis.<br><br>The labels are structured with the first entry denoting the age of the culture: 1M and 3W correspond to > 3-week old samples, 72 to 72 h old samples and no additional number to 1 week old samples. The letters P,Y and V stand for the strains: P - Pecoramyces ruminantium, V - ViSuPo = Ceacomyces communis, Y - Yodo3a = Anaeromyces mucronatus. The continous numbers represent the replicates of each strain. </p>
<p>Unfortunately some files for Pecoramyces Batch1 have been corrupted and are not available anymore. </p>
ReMIGRA: Return Migration as an Interdisciplinary Research Area Using the Example of the South Tyrolean 'Return Option
No full text<p>Return migration, also termed remigration or repatriation, is still an all too frequently neglected topic within migration studies and migration history. This is also true for those South Tyrolean migrants who left their home during the "voluntary" expatriation that came to be known as the "Option" during the Second World War. In 1939, the so called "option agreement" between the two dictators, Adolf Hitler and Benito Mussolini, was announced: The German-speaking inhabitants of the South Tyrol were allowed to opt for an emigration to the German Reich and thus become German citizens or they could opt to stay in Italy and consequently accept the Italian language and culture. Until 1943, around 75.000 people left their homeland to find an uncertain future in the German Reich. Only after 1948 could those who had moved abroad apply for the reacquisition or retention of Italian citizenship and legally return to their native country. Historical research so far suggests that about one third of those who had emigrated finally returned to South Tyrol.</p>
Emergence of Band Structure in a Two-Dimensional Metal–Organic Framework upon Hierarchical Self-Assembly
No full text<p>Two-dimensional metal−organic frameworks (2D-MOFs) rep-resent a category of atomically thin materials that combine the structural tunability of molecular systems with the crystalline structure characteristic of solids. The strong bonding between the organic linkers and transition metal centers is expected to result in delocalized electronic states. However, itr emains largely unknown how the band structure in 2D-MOFs emerges through the coupling of electronic states in the building blocks. Here, we demonstrate the on-surface synthesis of a 2D-MOF exhibiting prominent π-conjugation. Through a combined experimental and theoretical approach, we provide direct evidence of band structure formation upon hierarchical self-assembly, going from metal−organic complexes to a conjugated two-dimensional framework. Additionally, we identify the robustly dispersive nature of the emerging hybrid states, irrespective of the metallic support type, highlighting the tunability of the band structure through charge transfer from the substrate. Our findings encourage the exploration of band-structure engineering in 2D-MOFs for potential applications in electronics and photonics</p>
Surface Chemistry of WC Powder Electrocatalysts Probed In-Situ with NAP-XPS
No full text<p>Raw data for the publication DOI: https://doi.org/10.1002/anie.202500965</p><p>Tungsten carbide (WC) is a renowned compound catalyst material for electrochemical water splitting, and its high electrocatalytic activity towards the hydrogen evolution reaction (HER) has been repeatedly reported. However, its susceptibility to oxidation raises the fundamental question of the underlying reason for its high activity, especially since passivation and thus potential deactivation can occur not only in air but also during reaction. Hence, the investigation of the surface chemistry under true operating conditions is crucial for a fundamental understanding of the electrocatalytic process. </p><p>In this work, we use electrochemical X-ray photoelectron spectroscopy (EC-XPS) to revisit the surface chemistry of WC powder electrodes in alkaline electrolyte in situ and under full potential control. Our results show that although the surface is initially covered with oxide, this passive film dissolves in the electrolyte under electrochemical reaction conditions. This clarifies the active surface termination during the HER and highlights the potential of a laboratory-based EC XPS to study applied energy conversion materials.</p>
