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7 results for “Photoemission spectroscopy”
Dataset of "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C"
<p>Liquid-jet photoemission spectroscopy (LJ-PES) directly probes the electronic structure of solutes<br>and solvents. It also emerges as a novel tool to explore chemical structure in aqueous solutions, yet<br>the scope of the approach has to be examined. Here, we present a pH-dependent liquid-jet photoelectron<br>spectroscopic investigation of ascorbic acid (vitamin C). We combine core-level photoelectron<br>spectroscopy and ab initio calculations, allowing us to site-specifically explore the acid-base chemistry<br>of the biomolecule. For the first time, we demonstrate the capability of the method to simultaneously<br>assign two deprotonation sites within the molecule. We show that a large change in chemical shift<br>appears even for atoms distant several bonds from the chemically modified group. Furthermore, we<br>present a highly efficient and accurate computational protocol based on a single structure using the<br>maximum overlap method for modeling core-level photoelectron spectra in aqueous environments.<br>This work poses a broader question: To what extent can LJ-PES complement established structural<br>techniques such as nuclear magnetic resonance? Answering this question is highly relevant in view<br>of the large number of incorrect molecular structures published.</p>
Data for: Autonomous Micro-Focus Angle-Resolved Photoemission Spectroscopy
<p>This repository contains the data related to the publication</p> <p>Steinn Ýmir Ágústsson, Alfred J. H. Jones, Davide Curcio, Søren Ulstrup, Jill Miwa, Davide Mottin, Panagiotis Karras, Philip Hofmann; <strong>Autonomous micro-focus angle-resolved photoemission spectroscopy</strong>. <em>Rev. Sci. Instrum.</em> 1 May 2024; <strong>95</strong> (<em>5</em>): 055106.<em> DOI: <a href="https://doi.org/10.1063/5.0204663" target="_blank" rel="noopener">10.1063/5.0204663</a></em></p> <p>Please cite the paper above in case of re-use of these data in a scientific publication.</p> <p>The data were acquired at the SGM4 beamline of the ASTRID2 synchrotron in Arhus, DK as part of the development of an autonomous data acquisition software "SmartScan". Such software, together with all scripts necessary to load the present data, is available on GitHub at <a href="https://github.com/ARPES-ASTRID/smartscan">github.com/ARPES-ASTRID/smartscan</a></p>
Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C
<p>Dataset pertaining to the article "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C", submitted to Physical Chemistry Chemical Physics. Here, we demonstrate how liquid-jet photoemission spectroscopy can be systematically used for chemical analysis, probing tautomeric forms and deprotonation sites in aqueous vitamin C. We also present a fast and reliable computational protocol to model the spectra.</p> <p> </p> <p>Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see<br>https://www.nexusformat.org/<br>https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br>NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br>* nexpy (distributed with python)<br>* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)</p> <p><br>The following files are provided:</p> <p><strong>Photoemission data pertaining to vitamin C PES measurements:</strong></p> <p>vitamin-C.h5</p> <p> </p> <p><strong>Computational data for Figures 3, 5, and 6: binding energy values (plain text) from which the spectra were modeled, optimized molecular geometries (XYZ coordinates, distances in angstroms) used in the calculations, and a sample input for the binding energy calculation. All data for each figure are packed in a zip file.</strong></p> <p>COMPUTATIONAL-DATA-Fig3.zip<br>COMPUTATIONAL-DATA-Fig5.zip<br>COMPUTATIONAL-DATA-Fig6.zip<br><br><br></p> <p><strong>Numeric representations of the traces shown in the article's figures (space-separated or comma-separated ascii-files):</strong></p> <p><strong>Figure 3:</strong><br>EXPT.dat<br>TAUTOMER-A.dat<br>TAUTOMER-B.dat<br>C2.dat<br>C3.dat<br>C5.dat<br>C6.dat<br>C2+C3.dat<br>C2+C5.dat<br>C2+C6.dat<br>C3+C5.dat<br>C3+C6.dat<br>C5+C6.dat</p> <p><strong>Figure 5:</strong><br>EXPT.dat<br>TAUTOMER-A.dat<br>C3.dat<br>C2+C3.dat</p> <p><strong>Figure 6:</strong><br>EXPT.dat<br>C3.dat<br>C3-UFF-ensemble.dat<br>C3-Bondi-single.dat<br>C3-Bondi-ensemble.dat<br>TAUTOMER-A.dat<br>TAUTOMER-A-ensemble.dat<br>C2+C3.dat<br>C2+C3-ensemble.dat</p> <p><strong>Figure S1:</strong><br>EXPT.dat<br>EXPT-850eV.dat</p> <p> </p> <p>Version history:<br>4: Data from version 2 reuploaded<br>3: Experimental NeXus-data added<br>2: Computational data and figure traces added<br>1: Initial upload</p> <p>Contact person for questions regarding this data set: Lukas Tomanik, tomanikl@vscht.cz . If you use these data for your scientific work we are curious to learn about it.</p>
Time- and angle-resolved photoemission spectroscopy data and time-resolved X-ray diffraction data of TbTe3
<p>Time- and angle-resolved photoemission spectroscopy data of bulk terbium tritelluride (TbTe3, unidirectional charge-density-wave phase, T=100K) using a laser-based femtosecond XUV source and a hemispherical analyzer for photoelectron detection at the Fritz-Haber-Institute, Berlin, Germany. The 3D (angle, energy, pump-probe-delay) datasets include the photoemission intensities for various pump-laser fluences.</p> <p>The time-resolved X-ray diffraction data were obtained at the Femto hard X-ray slicing source at the Swiss Light Source, and include the charge-density-wave superlattice (2 10 1+q_CDW) peak intensities as functions of pump-probe-delay for various pump-laser fluences.</p> <p>The data and associated metadata are stored in the NeXus data format (https://www.nexusformat.org/).</p>
Datasets for the computational workflow of multidimensional photoemission spectroscopy
<p>Recorded single-electron event data of bulk 2H-WSe<sub>2</sub> photoemission from a commercial momentum microscope (SPECS METIS 1000).These data are used for demonstration of the computational workflow explained in the following publication.<br> <br> <strong>R. P. Xian, Y. Acremann, S. Y. Agustsson, M. Dendzik, K. Bühlmann, D. Curcio, D. Kutnyakhov, F. Pressacco, M. Heber, S. Dong, T. Pincelli, J. Demsar, Wilfried Wurth, Ph. Hofmann, M. Wolf, M. Scheidgen, L. Rettig, R. Ernstorfer, An open-source, end-to-end workflow for multidimensional photoemission spectroscopy, Scientific Data 7, 442 (2020). DOI: 10.1038/s41597-020-00769-8</strong><br> <br> The zip files are not directly usable for running the computational workflow, but requires first to unzip into HDF5 format (.h5).</p>
Time- and angle-resolved photoemission spectroscopy data of bismuthene
<p>Time- and angle-resolved photoemission spectroscopy data of bismuthene on a SiC substrate at room temperature using a laser-based XUV source and a hemispherical analyzer and time-of-flight momentum microscope for photoelectron detection. The experiments were performed at the Fritz-Haber-Institute of the Max-Planck Society, Berlin, Germany. The bismuthene samples were prepared and characterized at the University of Würzburg, Germany.</p> <p>The photoemission data and associated metadata are stored in the NeXus data format (see <a href="https://mpes.science/">https://mpes.science/</a> and <a href="https://www.nexusformat.org/">https://www.nexusformat.org/</a>), which is based on the HDF5 file format.</p> <p>The scanning tunneling microscopy data are stored in the native Gwyddion data format (<a href="http://gwyddion.net/">http://gwyddion.net/</a>).</p> <p>A description of the content of each file can be found in the spreadsheet summary_files.xlsx.</p>
Multidimensional XUV Photoemission Spectroscopy of 1T-TiTe2 for different crystal orientations
<p>We performed extreme ultraviolet (21.7 eV) multidimensional angle-resolved photoemission spectroscopy for two different crystal orientations linked to each other by mirror symmetry, we isolate and identify the role of orbital texture in photoemission from the transition metal dichalcogenide 1T-TiTe$_2$. By comparing these experimental results with theoretical calculations based on both a quantitative one-step model of photoemission and an intuitive tight-binding model, we unambiguously demonstrate the link between the momentum-dependent orbital orientation and the emergence of strong intrinsic linear dichroism in the photoelectron angular distributions.</p>
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