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10 results for “Ionization energies”
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Figures
<p>This entry contains the sources for the figures included in the body of 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, as well as those found in the supplementary information.</p> <p>It accompanies the dataset found at the DOI: 10.5281/zenodo.1477004</p> <p> </p> <p> </p>
RCSED - A Value-Added Reference Catalog of Spectral Energy Distributions of 800,299 Galaxies in 11 Ultraviolet, Optical, and Near-Infrared Bands: Morphologies, Colors, Ionized Gas and Stellar Populations Properties
<p>We present RCSED, the value-added Reference Catalog of Spectral Energy Distributions of galaxies, which contains homogenized spectrophotometric data for 800,299 low and intermediate redshift galaxies (0.007 < z < 0.6) selected from the Sloan Digital Sky Survey spectroscopic sample. Accessible from the Virtual Observatory (VO) and complemented with detailed information on galaxy properties obtained with the state-of-the-art data analysis, RCSED enables direct studies of galaxy formation and evolution during the last 5 Gyr. We provide tabulated color transformations for galaxies of different morphologies and luminosities and analytic expressions for the red sequence shape in different colors. RCSED comprises integrated k-corrected photometry in up-to 11 ultraviolet, optical, and near-infrared bands published by the GALEX, SDSS, and UKIDSS wide-field imaging surveys; results of the stellar population fitting of SDSS spectra including best-fitting templates, velocity dispersions, parameterized star formation histories, and stellar metallicities computed for instantaneous starburst and exponentially declining star formation models; parametric and non-parametric emission line fluxes and profiles; and gas phase metallicities. We link RCSED to the Galaxy Zoo morphological classification and galaxy bulge+disk decomposition results by Simard et al. We construct the color-magnitude, Faber-Jackson, mass-metallicity relations, compare them with the literature and discuss systematic errors of galaxy properties presented in our catalog. RCSED is accessible from the project web-site and via VO simple spectrum access and table access services using VO compliant applications. We describe several SQL query examples against the database. Finally, we briefly discuss existing and future scientific applications of RCSED and prospectives for the catalog extension to higher redshifts and different wavelengths.</p>
Measurement of energies and intensities of multiple ionization satellite (MIS) excited in light elements by helium ion beams
<p>TNA project number: <strong>19001708-ST</strong></p> <p><strong>Measurement of energies and intensities of multiple ionization satellite (MIS) excited in light elements by helium ion beams</strong></p> <p><em>Scientific background:</em></p> <p>Over 1600 X-ray spectra have been collected from the alpha particle X-ray spectrometers on Mars rovers including the present Curiosity rover. The spectra are excited by the radionuclide <sup>244</sup>Cm, which emits 5 MeV He ions for PIXE and Pu L X-rays for XRF. These spectra provide elemental analysis of rocks, soils and dust as part of the quest to identify formerly habitable (water-bearing) environments. Applicant is a member of the Curiosity APXS team within NASA’s Mars Science Laboratory. Excitation of K X-rays by 5 MeV He ions produces also energy-shifted satellites due to 1, 2 or 3 L-shell spectator vacancies. These cause significant distortion of the diagram lines and worsen the quality of spectrum fits by the GUPIX(Mars) code. An MIS database is needed to support a correction procedure that is already devised. This work will increase analytical accuracy and will also support more accurate terrestrial PIXE analysis using alpha beams, especially when partnered with RBS; this could lead to increased use of these two IBA methods in a complementary manner.</p> <p> </p> <p><em>Measurements performed within TNA project:</em></p> <p>The wavelength-dispersive in-vacuum x-ray spectrometer of J. Stefan Institute (Ljubljana, Slovenia) [1] have been used to record high energy resolution KaL<sup>N</sup> X-ray spectra of Ca and Cr induced in collisions with MeV alpha particles. The targets used were metallic Cr, Cr<sub>2</sub>O<sub>3</sub>, and CaF<sub>2</sub>. The KaL<sup>N</sup> X-ray spectra of Cr and Cr<sub>2</sub>O<sub>3</sub> were measured using three different energies of He ions, namely 3 MeV, 4 MeV and 5 MeV. For CaF<sub>2</sub> we have collected only spectra induced with 5 MeV He beam. The main purpose of the experiment was to record KaL<sup>N</sup> spectra with good enough statistics to determine precisely energy/intensity of the corresponding satellite lines. The results for the energy shifts and relative intensities of the groups will be incorporated in the MIS database providing an empirical means for inclusion of one peak per satellite group when modelling energy-dispersive spectra (GUPIX(Mars) code).</p> <p>[1] M. Kavčič, M. Budnar, A. Mühleisen, F. Gasser, M. Žitnik, K. Bučar, R. Bohinc, <em>Design and performance of a versatile curved-crystal spectrometer for high-resolution spectroscopy in the tender x-ray range</em>, Rev. Sci. Instr. 83, 033113 (2012). <a href="http://dx.doi.org/10.1063/1.3697862">http://dx.doi.org/10.1063/1.3697862</a></p> <p> </p> <p><em>Data files:</em></p> <p>We are sharing the detector files (a series of single exposure 2D raw images) collected by the Andor DX438-BV CCD camera (770 × 1152 pixels with pixel size 22.5×22.5 <em>μ</em>m<sup>2</sup>) after the diffraction on the crystal analyzer. The horizontal axis of the detector corresponds to the dispersion axis and diffracted photons are detected at different horizontal positions according to their wavelength, the vertical axis of the detector serves mainly to accumulate more statistics. The final emission spectra are obtained from the corresponding detector files using the home-written data processing software.</p> <p> </p> <p> </p>
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
<p>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].</p> <p>Molecular Datasets Considered:</p> <ul> <li> <p>QM9 Dataset: Contains small organic molecules broadly relevant for quantum chemistry [5]</p> </li> <li> <p>Electrolyte Genome Project (EGP): Focuses on materials relevant to electrolytes.[6]</p> </li> <li> <p>GDB17 and ZINC databases: Offer a broad chemical diversity with potential application in battery technologies. [7, 8]</p> </li> </ul> <h2>Data structure</h2> <p>How to Load the Data:</p> <p>All files can be loaded with</p> <p><br><code>import json</code></p> <p><code>with open("file.json", "r") as f:</code><br><code> data_dict = json.load(f)</code></p> <p><br>and the filestructure can be explored with</p> <p><code>data_dict.keys()</code></p> <p>We have also added an example script in python that shows how to extract all data from the JSON files following this link</p> <p><a href="https://github.com/chemspacelab/VienUppDa/blob/main/SolQuest/BIG_MAP_DATA/load_db.py">How to extract the data</a></p> <p>Note the file structure of the the AMONS JSON files is slightly different as explained below!</p> <h3>Solvation energies</h3> <p>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:</p> <p><code>ECFP</code> - ECFP4 representation vector</p> <p><code>SMILES</code> - SMILES string</p> <p><code>SYMBOLS</code> - atomic symbols</p> <p><code>COORDS</code> - atomic positions in Angstrom</p> <p><code>ATOMIZATION</code> - atomization energy in [kcal/mol]</p> <p><code>DIPOLE</code> - dipole moment in Debye</p> <p><code>ENERGY</code> - energy in Hartree</p> <p><code>SOLVATION</code> - solvation energy in [kcal/mol] for different solvents at 300 K.</p> <p> </p> <p>Files:</p> <p> </p> <p><strong><em><code>GDB17.json.zip</code> </em></strong>(unpack with unzip first with unzip <strong><em><code>GDB17.json.zip</code></em></strong>) - subset of GDB17 random molecules</p> <p><strong><em><code>AMONS_ZINC.json</code> </em></strong>-<strong><em> </em></strong>all<strong><em> </em></strong>amons of ZINC up to 7 heavy atoms</p> <p><strong><em><code>EGP.json</code> </em></strong>- EGP molecules</p> <p><code><strong><em>AMONS_GDB17.json</em></strong></code> - all amons of GDB17 up to 7 heavy atoms</p> <p><code><strong>QM9IPEA_raw_molpro_output</strong>.zip</code> - compressed folder with raw Molpro input and output files</p> <table> <tbody> <tr> <td><strong>File Name</strong></td> <td><strong>Description </strong></td> <td><strong>Molecules</strong></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> <p>Atomic energies $E_{at}$ at BP and def2-TZVPD level in Hartree [Ha]</p> <table> <tbody> <tr> <td><strong>Element</strong></td> <td><strong>H</strong></td> <td><strong>C</strong></td> <td><strong>N</strong></td> <td><strong>O</strong></td> <td><strong>F</strong></td> <td><strong>Br</strong></td> <td><strong>Cl</strong></td> <td><strong>S</strong></td> <td><strong>P</strong></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> <p> </p> <table> <tbody> <tr> <td><strong>B</strong></td> <td><strong>Si</strong></td> </tr> <tr> <td> -24.65</td> <td> -289.40</td> </tr> </tbody> </table> <p>We follow the convention of negative atomization energies for stablity compared to the isolated atoms:</p> <p>$E_{atomization} = E_{mol} - \sum_{i} E_{at,i}$</p> <p><br>Free energy of solvation at 300 K in [kcal/mol]:</p> <h3>Ionization potentials and electron affinities</h3> <p>The upload contains two JSON files, <strong><em>QM9IPEA.json</em></strong> and <strong><em>QM9IPEA_atom_ens.json</em></strong>. <strong><em>QM9IPEA.json </em></strong>summarizes MOLPRO calculation data grouping it along the following dictionary keys:</p> <p> </p> <p><strong>QM9IPEA.json</strong></p> <p><code>COORDS</code> atom coordinates in Angstroms<br><code>SYMBOLS</code> atom element symbols<br><code>ENERGY</code> total energies for each charge (0, -1, 1) and method considered<br><code>CPU_TIME</code> CPU times (in seconds) spent at each step of each part of the calculation<br><code>DISK_USAGE</code> highest total disk usage in GB<br><code>ATOMIZATION_ENERGY</code> atomization energy at charge 0 (all methods)<br><code>IONIZATION_ENERGY</code> ionization energy for all methods<br><code>ELECTRON_AFFINITY</code> electron affinity for all methods<br><code>HOMO_ENERGY</code> HOMO energy from DFHF calculations<br><code>LUMO_ENERGY</code> LUMO energy from DFHF calculations<br><code>QM9_ID</code> ID of the molecule in the QM9 dataset</p> <p><strong>QM9IPEA_atom_ens.json</strong></p> <p><code>SPINS</code> the spin assigned to elements during calculations of atomic energies<br><code>ENERGY</code> energies of atoms using different methods</p> <p> </p> <p> </p> <p>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.</p> <p>"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.</p> <p><strong> </strong></p> <p><strong><em>QM9IPEA_atom_ens.json</em></strong> contains atomic energies used to calculate atomization energies in <strong><em>QM9IPEA.json</em></strong>, the dictionary keys are:</p> <p><code>SPINS</code> - the spin assigned to elements during calculations of atomic energies.</p> <p><code>ENERGY</code> - energies of atoms using different methods.</p> <p> </p> <p>(Note that H has only one electron and thus does not require a level of theory beyond Hartree-Fock.)</p> <p>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.</p> <h3>Acknowledgement</h3> <p>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).</p> <p> </p> <h3>References</h3> <p>[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</p> <p>[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</p> <p>[3] arxiv link of draft</p> <p>[4] <a href="https://github.com/chemspacelab/ViennaUppDa">https://github.com/chemspacelab/ViennaUppDa</a></p> <p>[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</p> <p>[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</p> <p><strong> </strong>[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</p> <p>[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.</p>
Accurate Vertical Ionization Energy and Work Function Determinations of Liquid Water and Aqueous Solutions
<p>Dataset underlying report about a protocol to determine absolute binding energies from photoionization of liquid microjet samples, published as <a href="https://doi.org/10.1039/D1SC01908B">Accurate vertical ionization energy and work function determinations of liquid water and aqueous solutions</a>.</p>
Differential elastic and ionization cross sections of electron - N2O scattering in the energy range 30 - 800 eV
<h2>Datasets on the electron- elastic and electron-impact ionization cross sections of N2O</h2> <h3>Elastic Cross Sections</h3> <p>Elastic differential (DCS) as well as integral (ICS) and momentum transfer (MTCS) cross sections are given in the energy range 30-800eV and angular range 20°-150° (experimental), 0°-20° and 155°-180° (extrapolated experimental data using the IAM-SCAR+I model)</p> <h3>Ionization Cross Sections</h3> <p>Doubly differential electron-impact ionization cross sections (DDCS) are given for primary energies T=30-800 eV and secondary energies up to (T-I)/2, where I is the ionization threshold. The angular range of the measurements is 30°-150°.</p> <p>The singly differential cross sections (SDCS) and total ionization cross sections (TICS) were numerically integrated from the DDCS.</p> <p> </p> <p>Additional Information can be found in the README.</p>
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset
<p>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.</p> <p>In each archive file there is a README explaining how to use the bundled scripts to process the data.</p>
Dataset for the publication "Photoelectron energy peaks shift against the radiation pressure in strong field ionization"
<p>The data used to create the figures in the publication "Photoelectron energy peaks shift against the radiation pressure in strong field ionization".</p>
Data from: Role of ionization energy on mixed conduction in polythiophene-derived polyelectrolyte complexes
Open the record for dataset details and reuse information.
Data for "Unraveling the Atmospheric Energy Input and Ionization due to EMIC-Driven Electron Precipitation from ELFIN's Observations"
<p>Dataset relative to the paper "Unraveling the Atmospheric Energy Input and Ionization due to EMIC-Driven Electron Precipitation from ELFIN's Observations"</p><ol><li>case_study.zip: ELFIN&POES conjunction<ol><li>POES flux is in #/s/cm2/sr/keV</li><li>ELFIN flux is in #/s/cm2/sr/MeV</li></ol></li><li>EMICdriven_events_atmospheres_temps: background atmosphere density & temperature for all 144 events<ol><li>Density is in g/cm3</li></ol></li><li>EMICdriven_events_nflux_PA_en: ELFIN events number flux 0°-90°<ol><li>ELFIN flux is in #/s/cm2/sr/MeV (...nflux.csv files)</li><li>ELFIN pitch-angle is in degrees (...nflux_PA.csv files)</li></ol></li><li>EMICdriven_events_nflux_PA_en: ELFIN events number flux 0°-180°<ol><li>ELFIN flux is in #/s/cm2/sr/MeV (...nflux.csv files)</li><li>ELFIN pitch-angle is in degrees (...nflux_PA.csv files)</li></ol></li><li>energy_deposition.csv: energy deposition vs altitude</li><li>ionization_rates.csv: ionization rate vs altitude</li><li>lat_lon_ionization.csv: time of EMIC-driven events with lat/lon, ionization&altitude peak and energy flux</li><li>avg_atm_density.csv: average background density</li><li>mean_PAD: mean PAD in #/s/cm2/sr/eV</li><li>median_PAD: median PAD in #/s/cm2/sr/eV</li></ol>
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