Find research datasets worth reusing

opencc-by-4.0Jan 2024View details →

Collective Strong Coupling Modifies Aggregation and Solvation - Dataset

Dataset to complement "Collective Strong Coupling Modifies Aggregation and Solvation" - includes output and cube files obtained using the <a href="https://etprogram.org/">eT program</a>, an open source electronic (and molecular-polaritonic) structure program. See the paper at <a title="DOI URL" href="https://doi.org/10.1021/acs.jpclett.3c03506">https://doi.org/10.1021/acs.jpclett.3c03506</a>

opencc-by-4.0Aug 2024View details →

From Gas to Solution: The Changing Neutral Structure of Proline Upon Solvation - data

Data set pertaining to the manuscript "From Gas to Solution: The Changing Neutral Structure of Proline Upon Solvation", submitted for peer review. In this work, Liquid-jet photoelectron spectroscopy (LJ-PES) and electronic-structure theory were employed to investigate the chemical and structural properties of the amino acid L-proline in aqueous solution for its three ionized states (protonated, zwitterionic, deprotonated). Experimental data were recorded by photoemission spectroscopy from a liquid jet source using synchrotron radiation. The data set documents the experimentally recorded spectra, including the proline photoelectron spectra and spectra of the zero energy cut-off, that were used to calibrate the binding energy scale. Files with extension .h5 are hdf5-files structured according to the NeXus standard, see the NeXus Data Format definition (v2024.02), https://manual.nexusformat.org/index.html NXmpes expansion for FAIRmat data (v.2024.07), https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXmpes.html NXmpes_liquid expansion to NXmpes (v.2024.07), https://fairmat-nfdi.github.io/nexus_definitions/mpes-liquid/classes/contributed_definitions/NXmpes_liquid.html 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: * nexpy (distributed with python) * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are shown: 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data').  2. As-measured data ('raw'). If you use these data for your scientific work we kindly ask you to send us an electronic version or the citation of your work. Contact: Uwe Hergenhahn, uhe@fhi.mpg.de .

opencc-by-4.0Jan 2024View details →

The conception of a solvated electron: X-ray-induced attosecond electron dynamics of aqueous ions - data

Data set pertaining to the article "Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique", published in <a href="https://doi.org/10.1038/s41467-024-52740-5" target="_blank" rel="noopener">Nature Communications</a>. Here we describe the time-evolution of core level excited electronic states of metal ions in aqueous solution on an ultrashort time scale. Extensive simulations towards this project were carried out. Simulated data include geometries for solvated metal ion complexes and their X-Ray absorption spectra. Experimental data were recorded by photoemission spectroscopy from a liquid jet source using synchrotron radiation.  Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see https://www.nexusformat.org/ https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html 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: * nexpy (distributed with python) * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are shown: 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data') if applicable. 2. As-measured data ('raw'). Files with extension .csv or .txt are comma-separated ascii-files, designed to be opened with a spreadsheet programme. The following files are provided: <table> <tbody> <tr> <td>Filename</td> <td>Content</td> </tr> <tr> <td> </td> <td>Experimental Data:</td> </tr> <tr> <td><a href="../api/records/10600583/draft/files/na_mg_al_1s-resonance_cfs.h5/content" target="_blank" rel="noopener noreferrer">na_mg_al_1s-resonance_cfs.h5</a></td> <td>Series of experimental photoemission spectra recorded over the 1s - val resonances, for NaCl, MgCl2 andAlCl3 metallic salt solutions</td> </tr> <tr> <td><a href="https://zenodo.org/api/records/13862194/draft/files/SI-Fig6.zip/content" target="_blank" rel="noopener noreferrer">SI-Fig6.zip</a></td> <td>Ascii representation of the data and fit curves used to determine in 1s lifetime broadening, shown in Fig. 6 of the Supplementary Information.</td> </tr> <tr> <td> </td> <td>Theoretical Data:</td> </tr> <tr> <td><a href="../api/records/10600583/draft/files/th.geometries.zip/content" target="_blank" rel="noopener noreferrer">th.geometries.zip</a></td> <td>Cartesian coordinates of the constituents of metal-water clusters containing 6 water molecules and containing 18 water molecules. Unit of length is Ångström.</td> </tr> <tr> <td><a href="../api/records/10600583/draft/files/th.excitation_energy.zip/content" target="_blank" rel="noopener noreferrer">th.excitation_energy.zip</a></td> <td>Excitation energies for metal-water clusters containing 6 water molecules and containing 18 water molecule, at various levels of approximation. tddft-src2: at the SRC2-R2 level with a cc-pCVTZ basis set on the cations and a cc-pVTZ basis set on the water molecules in a polarizable continuum; eomccsd: at the EOM-EE-CCSD level with a cc-pCVTZ basis set on the cations and a cc-pVTZ basis set on the water molecules. For the purpose of spectra construction in Figure 1, each calculated spectral point was broadened by a phenomenological value of 0.2 eV. Energies are in eV, transition dipole moment components in e*bohr.</td> </tr> <tr> <td><a href="../api/records/10600583/draft/files/th.spektrum.pade.zip/content" target="_blank" rel="noopener noreferrer">th.spektrum.pade.zip</a></td> <td>Excitation energies for metal-water clusters containing 6 water molecules calculated at the RT-TDDFT level with a cc-pVTZ basis set. For each cation, 3 trajectories were run. Energies are in eV.</td> </tr> <tr> <td><a href="../api/records/10600583/draft/files/th.excitation_energy.zip/content" target="_blank" rel="noopener noreferrer">th.excitation_energy.zip</a></td> <td>Exciton analysis of the wave function (RMS electron size) for a set of 50 geometries of clusters containing 6 water molecules (small) or 18 water molecules (large) calculated at the SRC2-R2/cc-pVTZ level. The oscillator strengths are in a.u., the size of the electron is in Ångström.</td> </tr> <tr> <td><a href="../api/records/10600583/draft/files/description_zenodo.pdf/content" target="_blank" rel="noopener noreferrer">description_zenodo.pdf</a></td> <td>More detailed description of the theoretical data sets.</td> </tr> </tbody> </table>   Version history v2: fixed incorrect choice of data file for Na scan. Data for lifetime-figure in SI added. v1: initial upload If you use part or all of these data in your scientific work we kindly ask you to provide us a copy. Contact: Uwe Hergenhahn, uhe@fhi.mpg.de .

opencc-by-4.0Jul 2023View details →

DATASET: Protein Binding Leads to Reduced Stability and Solvated Disorder in the Polystyrene Nanoparticle Corona

This dataset contains the DLS, CD, fluorescence, ITC, TEM, and ANS raw data used for the manuscript.

opencc-by-4.0Dec 2020View details →

Solvation Procedures Assessment of Borohydride Reduction of Carbon Dioxide

Pathways, structures, gas-phase and solvation energies of aqueous borohydride reduction of carbon dioxide. Contents data Computational chemistry output files for gas-phase electronic energies, solvation energies, and QM/MM MD simulations are provided. They are organized by the method used to seek the reaction pathway. <ul> <li>neb: contains computations involved with the g-SSNEB pathway from <a href="https://doi.org/10.1021/acs.jpcb.6b07606">Groenenboom and Keith</a>.</li> <li>gsm: contains computations either in preparation or execution of <a href="https://github.com/ZimmermanGroup/molecularGSM">growing string method (GSM)</a> calculations. The lego module of <a href="https://www.zhjun-sci.com/software-abcluster-download.php">ABCluster</a> was used to generate candidate starting structures.</li> <li>other: contains miscellaneous computations for additional analyses.</li> <li>scripts: contains all Python code used to generate <a href="https://github.com/OpenChemistry/chemicaljson">Chemical JSON</a> and CSV files.</li> <li>qmmm: contains <a href="https://www.msg.chem.iastate.edu/gamess/">GAMESS</a> QM/MM MD trajectories and <a href="http://membrane.urmc.rochester.edu/?page_id=126">WHAM</a> analyses.</li> </ul> Note: the QM/MM MD data is in the zip with the "qmmm" suffix. Everything else is in the other zip. figures Contains Python scripts and figures made with matplotlib. Python files are named according to the data they use; for example, figure-neb.py is the code for figures that plot the various g-SSNEB pathways. Figures are organized according to where they appear: directly in the article (article/) or as supplemental information (si/). structures XYZ files relevant to this study organized by the chain-of-states method.

opencc-by-4.0Apr 2024View details →

Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design

This dataset presents molecular properties critical for battery electrolyte design, specifically solvation energies, ionization potentials, and electron affinities. The dataset is intended for use in machine learning model testing and algorithm validation. The properties calculated include solvation energies using the COSMO-RS method [1] and ionization potentials and electron affinities using various high-accuracy computational methods as implemented in MOLPRO [2]. Computational details can be found in Ref. [3], with scripts used to generate the data mostly uploaded to our github repository [4]. Molecular Datasets Considered: <ul> <li> QM9 Dataset: Contains small organic molecules broadly relevant for quantum chemistry [5] </li> <li> Electrolyte Genome Project (EGP): Focuses on materials relevant to electrolytes.[6] </li> <li> GDB17 and ZINC databases: Offer a broad chemical diversity with potential application in battery technologies. [7, 8] </li> </ul> <h2>Data structure</h2> How to Load the Data: All files can be loaded with <code>import json</code> <code>with open("file.json", "r") as f:</code> <code>    data_dict = json.load(f)</code> and the filestructure can be explored with <code>data_dict.keys()</code> We have also added an example script in python that shows how to extract all data from the JSON files following this link <a href="https://github.com/chemspacelab/VienUppDa/blob/main/SolQuest/BIG_MAP_DATA/load_db.py">How to extract the data</a> Note the file structure of the the AMONS JSON files is slightly different as explained below! <h3>Solvation energies</h3> The data is stored in two types of JSON archives: files for full molecules of GDB17 and ZINC and files for amons of GDB17 and ZINC. They are structured differently as amon entries are sorted by the number of heavy atoms in the amon (e.g., all amons with 3 heavy atoms are stored in <code>ni3</code>). Because of the large number of amons with 6 or 7 heavy atoms,they are further split into <code>ni6_1</code>, <code>ni6_2</code>, and so on. A sub dictionary of an amon dictionary or a full molecule dictionary contains the following keys: <code>ECFP</code> - ECFP4 representation vector <code>SMILES</code> - SMILES string <code>SYMBOLS</code> - atomic symbols <code>COORDS</code> - atomic positions in Angstrom <code>ATOMIZATION</code> - atomization energy in [kcal/mol] <code>DIPOLE</code> - dipole moment in Debye <code>ENERGY</code> - energy in Hartree <code>SOLVATION</code> - solvation energy in [kcal/mol] for different solvents at 300 K.   Files:   <code>GDB17.json.zip</code> (unpack with unzip first with unzip <code>GDB17.json.zip</code>) - subset of GDB17 random molecules <code>AMONS_ZINC.json</code> - all amons of ZINC up to 7 heavy atoms <code>EGP.json</code>  - EGP molecules <code>AMONS_GDB17.json</code> - all amons of GDB17 up to 7 heavy atoms <code>QM9IPEA_raw_molpro_output.zip</code> - compressed folder with raw Molpro input and output files <table> <tbody> <tr> <td>File Name</td> <td>Description </td> <td>Molecules</td> </tr> <tr> <td>AMONS_GDB17.json</td> <td>GDB17 amons</td> <td>37860</td> </tr> <tr> <td>AMONS_ZINC.json</td> <td>ZINC amons   </td> <td>88771</td> </tr> <tr> <td>GDB17.json</td> <td>Subset of GDB17</td> <td>309468</td> </tr> <tr> <td>EGP.json </td> <td>EGP molecules   </td> <td>18362</td> </tr> </tbody> </table> Atomic energies $E_{at}$ at BP and def2-TZVPD level in Hartree [Ha] <table> <tbody> <tr> <td>Element</td> <td>H</td> <td>C</td> <td>N</td> <td>O</td> <td>F</td> <td>Br</td> <td>Cl</td> <td>S</td> <td>P</td> </tr> <tr> <td>Eat [Ha]</td> <td>-0.5</td> <td> -37.85</td> <td> -54.60</td> <td> -75.09</td> <td>-99.77</td> <td>-2574.40</td> <td> -460.20</td> <td> -398.16</td> <td>-341.30</td> </tr> </tbody> </table>   <table> <tbody> <tr> <td>B</td> <td>Si</td> </tr> <tr> <td>  -24.65</td> <td> -289.40</td> </tr> </tbody> </table> We follow the convention of negative atomization energies for stablity compared to the isolated atoms: $E_{atomization} = E_{mol} - \sum_{i} E_{at,i}$ Free energy of solvation at 300 K in [kcal/mol]: <h3>Ionization potentials and electron affinities</h3> The upload contains two JSON files, QM9IPEA.json and QM9IPEA_atom_ens.json. QM9IPEA.json summarizes MOLPRO calculation data grouping it along the following dictionary keys:   QM9IPEA.json <code>COORDS</code> atom coordinates in Angstroms <code>SYMBOLS</code> atom element symbols <code>ENERGY</code> total energies for each charge (0, -1, 1) and method considered <code>CPU_TIME</code> CPU times (in seconds) spent at each step of each part of the calculation <code>DISK_USAGE</code> highest total disk usage in GB <code>ATOMIZATION_ENERGY</code> atomization energy at charge 0 (all methods) <code>IONIZATION_ENERGY</code> ionization energy for all methods <code>ELECTRON_AFFINITY</code> electron affinity for all methods <code>HOMO_ENERGY</code> HOMO energy from DFHF calculations <code>LUMO_ENERGY</code> LUMO energy from DFHF calculations <code>QM9_ID</code> ID of the molecule in the QM9 dataset QM9IPEA_atom_ens.json <code>SPINS</code> the spin assigned to elements during calculations of atomic energies <code>ENERGY</code> energies of atoms using different methods     All energies are given in Hartrees with NaN indicating the calculation failed to converge. Ionization potentials and electron affinities can be recovered as energy differences between neutral and charged (+1 for ionization potentials, -1 for electron affinities) species. "CPU_time" entries contain steps corresponding to individual method calculations, as well as steps corresponding to program operation: "INT" (calculating integrals over basis functions relevant for the calculation), "FILE" (dumping intermediate data to restart file), and "RESTART" (importing restart data). The latter two steps appeared since we reused relevant integrals calculated for neutral species in charged species' calculations; we also used restart functionality to use HF density matrix obtained for the neutral species as the initial density matrix guess for the SCF-HF calculation for charged species. NaN CPU time value means the step was not present or that the calculation is invalid. Note that the CPU times were measured while parallelizing on 12 cores and were not adjusted to single-core.   QM9IPEA_atom_ens.json contains atomic energies used to calculate atomization energies in QM9IPEA.json, the dictionary keys are: <code>SPINS</code> - the spin assigned to elements during calculations of atomic energies. <code>ENERGY</code> - energies of atoms using different methods.   (Note that H has only one electron and thus does not require a level of theory beyond Hartree-Fock.) NOTE: Additional calculations were performed between publication of arXiv:2308.11196 and creation of this upload. For the version of the dataset used in the manuscript, please refer to DOI:10.5281/zenodo.8252498. <h3>Acknowledgement</h3> This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 957189 (BIG-MAP) and  No. 957213 (BATTERY 2030+). O.A.v.L. has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 772834). O.A.v.L. has received support as the Ed Clark Chair of Advanced Materials and as a Canada CIFAR AI Chair. O.A.v.L. acknowledges that this research is part of the University of Toronto’s Acceleration Consortium, which receives funding from the Canada First Research Excellence Fund (CFREF). Obtaining the presented computational results has been facilitated using the queueing system implemented at <a href="https://leruli.com">https://leruli.com</a>. The project has been supported by the Swedish Research Council (Vetenskapsrådet), and the Swedish National Strategic e-Science program eSSENCE as well as by computing resources from the Swedish National Infrastructure for Computing (SNIC/NAISS).   <h3>References</h3> [1] Klamt, A.; Eckert, F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilibria 2000, 172, 43–72 [2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schutz, M. Molpro: a general-purpose quantum chemistry program package. WIREs Comput. Mol. Sci. 2012, 2, 242–253 [3] arxiv link of draft [4] <a href="https://github.com/chemspacelab/ViennaUppDa">https://github.com/chemspacelab/ViennaUppDa</a> [5] Ramakrishnan, R.; Dral, P. O.; Rupp, M.; von Lilienfeld, O. A. Quantum chemistry structures and properties of 134 kilo molecules. Sci. Data 2014, 1, 140022 [6] Qu, X.; Jain, A.; Rajput, N. N.; Cheng, L.; Zhang, Y.; Ong, S. P.; Brafman, M.; Mag- inn, E.; Curtiss, L. A.; Persson, K. A. The Electrolyte Genome Project: A big data approach in battery materials discovery. Comput. Mater. Sci. 2015, 103, 56–67  [7] Ruddigkeit, L.; van Deursen, R.; Blum, L. C.; Reymond, J.-L. Enu- meration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17. Journal of Chemical Information and Modeling 2012, 52, 2864–2875 [8] Irwin, J. J.; Shoichet, B. K. ZINC A Free Database of Commercially Available Compounds for Virtual Screening. Journal of Chemical Information and Modeling 2005, 45, 177–182.

opencc-by-4.0Jul 2024View details →

The solvation shell probed by resonant intermolecular Coulombic decay - data

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. Files with extension .nxs are hdf5-files structured according to the NeXus standard v2022.07, see https://www.nexusformat.org/ https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html 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: * nexpy (distributed with python) * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are shown: 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data'). 2. As-measured data ('raw'). Files with extension .txt are tab-separated ascii-files. Files with exension .zip are zipped archives of several .txt-files. The following files are provided: Photoemission data pertaining to all figures in the article's main text and supplementary information, including all relevant metadata: CaICD_dataset.nxs Numeric representations of the traces shown in the article's and supplementary information's figures, one zipped archive per figure: FigN.zip Version history 1: initial upload 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.

opencc-by-4.0Nov 2018View details →

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset

This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for ionization energies) results discussed in the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes. In each archive file there is a README explaining how to use the bundled scripts to process the data.

opencc-by-4.0Mar 2019View details →

Solvated protein fragments

The solvated protein fragments dataset probes many-body intermolecular interactions between  "protein fragments" and water molecules, which are important for the description of many  biologically relevant condensed phase systems. It contains structures for all possible  "amons" [1] (hydrogen-saturated covalently bonded fragments) of up to eight heavy atoms  (C, N, O, S) that can be derived from chemical graphs of proteins containing the 20 natural amino acids connected via peptide bonds or disulfide bridges. For amino acids that can occur  in different charge states due to (de-)protonation (i.e. carboxylic acids that can be  negatively charged or amines that can be positively charged), all possible structures with  up to a total charge of +-2e are included. In total, the dataset provides reference energies,  forces, and dipole moments for 2731180 structures calculated at the revPBE-D3(BJ)/def2-TZVP  level of theory [2-5] using the ORCA 4.0.1 code [6,7].  For more details, see https://arxiv.org/abs/1902.08408. [1] Huang, B. and von Lilienfeld, O. A. arXiv:1707.04146 (2017). [2] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010). [3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011). [4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005). [5] Zhang, Y. and Yang, W. Phys. Rev. Lett. 80, 890 (1998). [6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012). [7] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).

opencc-by-4.0Oct 2022View details →

The Solvation Energy DataSet for Machince Learning Model--MolSolv

Fast and accurate calculation of small molecular solvation energy is essential in computer-aided drug discovery. In this study, we calculated a large amount of solvation energy dataset (~1.7 million compounds) by the SMD model (M062X/6-31G*) in Gaussian 16 software. The pre-trained model is released on GitHub (https://github.com/Xundrug/MolSolv).

opencc-by-4.0Mar 2023View details →

Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis

The data set generated for the article: "On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis". Consists of subfolders for various sets of calculations. The data analysis procedure is shown in detail on <a href="https://bjk24.gitlab.io/bg-solvation/intro.html">this website</a>. If you want to peform the data analysis yourself, follow the instructions on the <a href="https://bjk24.gitlab.io/bg-solvation/docs/setup.html">setup page</a> of the website to download the repository, insert this data set into it, and run the Jupyter book.

opencc-by-4.0Nov 2019View details →

Solvated Protein Fragments (QCArchive View Formatted)

Data curated by the QCArchive team, originally sourced from quantum-machine.org. Water-solvated protein fragments with up to 8 heavy atoms. Configurations are generated from MD, evaluated at the revPBE-D3(BJ)/def2-TZVP level of theory. Also included are fragment dimers and clusters of up to 40 water molecules. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.

opencc-by-4.0Sep 2022View details →

The coupling of the hydrated proton to its first solvation shell

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.

opencc-by-4.0Oct 2022View details →

Geometries for "Linear Response Properties of Solvated Systems: A Computational Study"

Geometry files (.xyz format) used in the paper "Linear Response Properties of Solvated Systems: A Computational Study"

opencc-by-4.0May 2024View details →

X-ray radiation damage cycle of solvated inorganic ions

Data set pertaining to the manuscript "X-ray radiation damage cycle of solvated inorganic ions", accepted for publication at Nature Communication. The manuscript describes results on the low-energy electron emission in a cascade of the decay of core ionized states, explored experimentally by liquid jet multi-electron coincidence spectra compared to theoretical predictions. Here we provide the underlying experimental data including metadata. Files with extension .h5 are hdf5-files structured according to the NeXus standard v2024.02, see https://www.nexusformat.org/ https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html 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: * nexpy (distributed with python) * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) Additionally, some properties of our liquid jet sample environment are described by extensions to standard NeXus explained in a notes-section in each file.   In each NeXus file-entry, two types of data are present: 1. An energy-calibrated single electron spectra as histogram of the single electron events in events/eV ('data'). 2. Energy-calibrated single, double and triple electron events ('raw').   The following files are provided: Electron emission coincidence data pertaining to Mg2+ and Al3+ measurements                                                                                                 mg_ee_coinc.h5          (Mg2+ data recorded at BESSY II)                                                                                                                                                                                           mg_petra_ee_coinc.h5            (Mg2+ data recorded at PETRA III)                                                                                                                                                                               al_ee_coinc.h5            (Al3+ data recorded at PETRA III)   Contact:     Dana Bloß    (dana.bloss@uni-kassel.de)                                                                                                                                                                                                                    Andreas Hans    (hans@physik.uni-kassel.de)