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4 results for “solvation shell”
The solvation shell probed by resonant intermolecular Coulombic decay - data
<p>Dataset pertaining to the article "The solvation shell probed by resonant intermolecular Coulombic decay", accepted for publication in Nature Communications. Here, we show how a resonant variant of intermolecular Coulombic decay can be used to selectively infer information on the electronic structure of solvent shell molecules around a metal ion in aqueous solution. Experiments were done using a liquid microjet.</p> <p>Files with extension .nxs 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>In each NeXus file-entry, two types of spectra are shown:<br>1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data').<br>2. As-measured data ('raw').</p> <p>Files with extension .txt are tab-separated ascii-files. Files with exension .zip are zipped archives of several .txt-files.</p> <p><br>The following files are provided:</p> <p>Photoemission data pertaining to all figures in the article's main text and supplementary information, including all relevant metadata:<br>CaICD_dataset.nxs</p> <p>Numeric representations of the traces shown in the article's and supplementary information's figures, one zipped archive per figure:<br>FigN.zip</p> <p>Version history<br>1: initial upload</p> <p>Contact persons for questions regarding this data set: Rémi Dupuy, remi.dupuy@sorbonne-universite.fr; Uwe Hergenhahn, uhe@fhi.mpg.de. If you use these data for your scientific work we are curious to learn about it.</p>
The coupling of the hydrated proton to its first solvation shell
<p>This repository contains tabulated raw data for figures 1, 2, and 4 for the manuscript entitled "The coupling of the hydrated proton to its first solvation shell". Also, all necessary inputs and instructions to reproduce the data are provided.</p>
Data from: Experimental measurements of water molecule binding energies for the second and third solvation shells of [Ca(H2O)n]2+ complexes
Further understanding of the biological role of the Ca2+ ion in an aqueous environment requires quantitative measurements of both the short- and long-range interactions experienced by the ion in an aqueous medium. Here, we present experimental measurements of binding energies for water molecules occupying the second and, quite possibly, the third solvation shell surrounding a central Ca2+ ion in [Ca(H2O)n]2+ complexes. Results for these large, previously inaccessible, complexes have come from the application of finite heat bath theory to kinetic energy measurements following unimolecular decay. Even at n = 20, the results show water molecules to be more strongly bound to Ca2+ than would be expected just from the presence of an extended network of hydrogen bonds. For n > 10, there is very good agreement between the experimental binding energies and recently published density functional theory calculations. Comparisons are made with similar data recorded for [Ca(NH3)n]2+ and [Ca(CH3OH)n]2+ complexes.
Data from: Experimental measurements of water molecule binding energies for the second and third solvation shells of [Ca(H2O)n]2+ complexes
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