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101 results for “catalysis”
Dataset for "Unleashing the Power of Knowledge Extraction from Scientific Literature in Catalysis"
<p>JCIM paper link: <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.2c00359">https://pubs.acs.org/doi/10.1021/acs.jcim.2c00359</a><br><br>Github repo: <a href="https://github.com/nsndimt/CatalysisIE">https://github.com/nsndimt/CatalysisIE</a><br><br><br>Dataset Content:</p> <ul> <li>Pretrained BERT: <code>scibert_domain_adaption.tar.gz</code> extract it to <em>pretrained</em> directory</li> <li>Cross-Validation Checkpoint: <code>cross_validation_checkpoint.tar.gz</code> extract it to <em>checkpoint</em> directory</li> <li>Annotated Data: <code>data.jsonl</code> and <code>split.jsonl</code> put it under <em>data</em> directory</li> </ul>
Raw Data for 'Efficient Access of Phenyl-Spaced 5,5´-Bridged Dinuclear Ruthenium Metal Complexes and the Effect of Dynamic Ligand Exchange on Catalysis'
<p>Herein, we provide the raw data for all figures being part of either the mansucript or the supporting information of the publication 'Efficient Access of Phenyl-Spaced 5,5’-Bridged Dinuclear Ruthenium Metal Complexes and the Effect of Dynamic Ligand Exchange on Catalysis'.</p>
Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species: VASP input and output
<p>This contains all VASP data used in the paper titled "Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species".</p> <p>Please read README.md file for the description of each file.</p> <p>Author list: Honghui Kim, Neung-Kyung Yu, Nianhan Tian, and Andrew J. Medford*<br>arxiv:<a href="https://arxiv.org/abs/2403.14482"> https://arxiv.org/abs/2403.14482</a></p>
Data for Unifying thermochemistry concepts in computational heterogeneous catalysis
<p>Data and Jupyter notebooks for the preprint "<span>Unifying</span> <span>thermochemistry</span> <span>concepts</span> <span>in</span> <span>computational</span><br><span>heterogeneous catalysis</span>"</p>
Supplementary Data for "Identifying Promising Metal−Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory"
<p>Supplementary data to accompany:</p> <p>A.S. Rosen, J.M. Notestein, R.Q. Snurr. "Identifying Promising Metal-Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory", J. Comput. Chem (2019). DOI: 10.1002/jcc.25787</p>
Data for "Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators"
<p>This upload includes the data presented and analyzed in the article "Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators" by Jakub Fojt, Paul Erhart, and Christian Schäfer.</p> <p>The codes for reproducing the data are provided at <a href="https://doi.org/10.5281/zenodo.13374591">doi:10.5281/zenodo.13374591</a>.</p> <p>See <em>README.md</em> in <em>data.zip</em> for a detailed description.</p>
Exploring Dinuclear Titanium Complexes in Titanium(III) Catalysis
<p>NMR, MS, CV, and kinetic data files. Updated content and numbering following the revision of the manuscript.</p>
Theoretical Design and Synthesis of Metal-Inorganic Frameworks Using Host Atom-Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites
<p><strong>ML_ABN</strong> is a necessary file for training machine learning potentials using VASP. It contains the structural details and energies of the training set. <strong>ML_FFN</strong> is the force field file obtained after training. <strong>Test_DataSet.zip</strong> contains the test set with 900 structures, and <strong>Test_DataSet_Energy.xlsx</strong> stores the energies of these structures after being evaluated by DFT.</p>
Four-Step Access to the Sesquiterpene Natural Product Presilphiperfolan-1β-ol and Unnatural Derivatives via Supramolecular Catalysis
<p>Data underlying the figures in the publication “Four-Step Access to the Sesquiterpene Natural Product Presilphiperfolan-1β-ol and Unnatural Derivatives via Supramolecular Catalysis”, published in <em>ChemCatChem,</em> <strong>2020</strong>, 12, 4512–4516. <a href="https://pubs.acs.org/doi/10.1021/jacs.0c01464">https://pubs.acs.org/doi/10.1021/jacs.0c01464</a></p> <p>Table of contents:</p> <p><strong>1. Crystals</strong>; Word file with the crystallographic data for compounds <strong>4</strong> and <strong>28</strong>.</p> <p><strong>2. Crystal_4</strong>; <em>.cif</em> file for crystal structure of compound <strong>4</strong>.</p> <p><strong>3. Crystal_28</strong>; <em>.cif</em> file for crystal structure of compound <strong>28</strong>.</p> <p><strong>4. Figure_2_NMRs</strong>; MestReNova file containing NMR spectra for compounds in <em>Figure 2.</em></p> <p><strong>5. Figure2_3_GCs</strong>; Zip file containing ASCII text raw data for GC traces relevant to <em>Figures 2</em> and <em>3</em>.</p> <p><strong>6. Figure4</strong>; Word file with the computational data for <em>Figure 4.</em></p> <p><strong>7. Procedures</strong>; Word file with the procedures for <em>Schemes 2 & 3 </em>and<em> Figures 2 & 3.</em></p> <p><strong>8. Scheme_2_NMRs</strong>; MestReNova file containing NMR spectra for compounds in<em> Scheme 2</em>.</p> <p><strong>9. Scheme3_NMRs</strong>; Zip file containing NMR spectra (as .mnova files) for <em>Scheme 3</em>.</p> <p> </p>
The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis
<p><strong>The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis</strong></p> <p>Daniel T. Bregante,<sup>1</sup> Matthew Chan,<sup>1</sup> Jun Zhi Tan,<sup>1</sup> E. Zeynep Ayla,<sup>1</sup> Christopher P. Nicholas,<sup>2,3</sup> Diwakar Shukla,<sup>1</sup> and David W. Flaherty<sup>1,*</sup></p> <p><em><sup>1</sup></em><em>Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61802</em></p> <p><em><sup>2</sup></em><em>Exploratory Materials and Catalysis Research, Honeywell UOP, Des Plaines, IL 60016</em></p> <p><em><sup>3</sup></em><em>C<sub>2</sub>P Sciences L3C, Evanston, IL 60202</em></p> <p><sup>*</sup>Corresponding Author: dwflhrty@illinois.edu</p> <p> </p> <p>Molecular dynamics simulations for zeolite framework studied in "<strong>The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis". </strong></p> <p>Repository contains the last 100 nanoseconds of classical molecular dynamics equilibration, <em>ab initio</em> molecular dynamics trajectories, initial and final simulated zeolite structures, and scripts used for analyzing MD trajectories. </p>
Figure 7 in Supported ionic liquid phase facilitated catalysis with lipase from Aspergillus oryzae for enhance enantiomeric resolution of racemic ibuprofen - NCN project OPUS, grant no. 2020/37/B/ST8/00693.
<p>Figure 7. presents the scheme of ionic liquid immobilization on the silica surface. The file relates to the composite material manufactured for the NCN project OPUS, grant no. 2020/37/B/ST8/00693.</p>
Zinc(II) Complexes with Triplet Charge-Transfer Excited States Enabling Energy-Transfer Catalysis, Photoinduced Electron Transfer, and Upconversion
<p>Raw data to the graphs of the publication</p>
Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments
<p>This supporting material contains:</p> <ul> <li>Cartesian coordinates of the PBE optimized minima and transition states for the reactions under study, in XYZ format.</li> <li>Inputs for the <a href="https://www.cp2k.org/">CP2K</a> and <a href="https://www.crystal.unito.it/">Crystal17</a> packages.</li> <li>Vibrational calculations with all the frequencies.</li> <li>Inputs and outputs for the benchmark study performed with the <a href="https://gaussian.com/">Gaussian16</a> package.</li> </ul>
Isoacridone dyes with parallel reactivity from both singlet and triplet excited states for biphotonic catalysis and upconversion
<p>Raw data of the publication in Chem. Sci. titled "Isoacridone dyes with parallel reactivity from both singlet and triplet excited states for biphotonic catalysis and upconversion"</p>
Data file for paper:Zalitis, Christopher; Kucernak, Anthony; Lin, Xiaoqian; Sharman, Jonathan, "Electrochemical Measurement of Intrinsic Oxygen Reduction Reaction Activity at High Current Densities as a Function of Particle Size for Pt<sub>4-x</sub>Co<sub>x</sub> /C (x=0,1,3) Catalysts", ACS Catalysis, 2020 - https://doi.org/10.1021/acscatal.9b04750
<p>The data in this spreadsheet was used to produce the figures in the paper </p> <p>Authors: Zalitis, Christopher; Kucernak, Anthony; Lin, Xiaoqian; Sharman, Jonathan</p> <p>Title: Electrochemical Measurement of Intrinsic Oxygen Reduction Reaction Activity at High Current Densities as a Function of Particle Size for Pt<sub>4-x</sub>Co<sub>x</sub> /C (x=0,1,3) Catalysts</p> <p>Journal: ACS Catalysis</p> <p>Year: 2020</p>
State of open data in catalysis and contiguous fields
<p>This dataset comprises two sub-sets of data:</p> <ul> <li>Dataset_1: field-specific dataset to article ratio from 2011 to 2019</li> <li>Dataset_2: survey on datasets for hydrodeoxygenation</li> </ul> <p>These correspond to Figure 5 and Figure 4, respectively, of the following publication:</p> <p>P.S.F. Mendes, S. Siradze, L. Pirro, J.W. Thybaut, Open Data in Catalysis: From Today's Big Picture to the Future of Small Data, ChemCatChem, 2021, 13, 836-850, https://doi.org/10.1002/cctc.202001132</p> <p> </p>
Data used for the paper Andres Parra-Puerto, Kai Ling NG, Kieran Fahy, Angela E Goode, Mary P. Ryan, and Anthony Kucernak Supported Transition Metal Phosphides: Activity Survey for HER, ORR, OER and Corrosion Resistance in Acid and Alkaline Electrolytes ACS Catalysis, 2019 DOI: 10.1021/acscatal.9b03359
<p>This is an updated version of the spreadsheet which corrects the first version which had the wrong datasets provided for figure 2 c and d (ORR) </p> <p> </p> <p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>Andres Parra-Puerto, Kai Ling NG, Kieran Fahy, Angela E Goode, Mary P. Ryan, and Anthony Kucernak</p> <p>Supported Transition Metal Phosphides: Activity Survey for HER, ORR, OER and Corrosion Resistance in Acid and Alkaline Electrolytes</p> <p>ACS Catalysis, 2019</p> <p>DOI: 10.1021/acscatal.9b03359Please cite the above reference if you wish to use this data</p>
Enantioselective Modification of Sulfonamides and SulfonamideContaining Drugs via Carbene Organic Catalysis
<p>This folder /xyz_structures/ contains the geometries (in .xyz format together with the energy, E, in Hartree) </p> <p>accompanying the paper<br> "Carbene Catalyzed Enantioselective Synthesis of Phthalidyl Sulfonamides"</p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p><br> /int_II_confs/ <br> --> conformers from conformational sampling of acyl azolium intermediate II using SMD(DCM)-M06-2X/def2-TZVP//M06-2X/def2-SVP level of theory.</p> <p>/with_Li_ion/ <br> --> structures for the reaction between acyl azolium intermediate II and lithium sulfonamide with explicit Li+ ion participation.</p> <p>/without_Li_ion/ <br> --> structures for the reaction between acyl azolium intermediate II and deprotonated sulfonamide without explicit Li+ ion participation.</p>
Atomically dispersed hexavalent iridium oxide from MnO2 reduction for oxygen evolution catalysis
<p>Hexavalent iridium (Ir<sup>VI</sup>) oxide is predicted to be more active and stable than any other Ir oxide for the oxygen evolution reaction in acid; however, its experimental realization remains challenging. Here, we report the synthesis, characterization, and application of atomically dispersed Ir<sup>VI</sup> oxide (Ir<sup>VI</sup>-<em>ado</em>) for proton-exchange membrane (PEM) water electrolysis. The Ir<sup>VI</sup>-<em>ado</em> was synthesized by oxidatively substituting the ligands of K<sub>2</sub>IrCl<sub>6</sub> with manganese oxide. The mass-specific activity (1.7 × 10<sup>5</sup> A g<sub>Ir</sub><sup>-1</sup>) and turnover number (1.5 × 10<sup>8</sup>) exceeded those of benchmark Ir oxides, and <em>in-siu</em> X-ray analysis during PEM operations manifested the durability of Ir<sup>VI</sup> at current densities up to 2.3 A cm<sup>-2</sup>. The high activity and stability of Ir<sup>VI</sup>-<em>ado</em> showcase its promise as an anode material for PEM electrolysis.</p>
Analytical data for Combining nickel and squaramide catalysis for the stereodivergent α-propargylation of oxindoles
<p>NMR data in a mnova file format and HPLC traces for Combining nickel and squaramide catalysis for the stereodivergent α-propargylation of oxindoles. NMR data are available as .mnova files</p>
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.