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101 results for “catalysis”
Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis
<p>data files, including ML models of dynamic classifiers, trajectories of electronic structure and geometric features, optimized geometries, and final csv files.</p>
Dataset from Nature Catalysis paper: Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction
<p>Dataset of the article "Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction" accepted in Nature Catalysis.</p> <p>The optimized geometries (in VASP format) and full 100-ps AIMD trajectories (in xyz format) of Pt(111)/water interface with alkali metal cations (Li+, Na+, K+) and with or without surface *OH.</p>
Raw data for the article "Accessing elusive σ-type cyclopropenium cation equivalents through redox gold catalysis"
<p>Raw NMR, IR, X-ray and MS data and cartesian coordinates for computation for the article "Accessing elusive σ-type cyclopropenium cation equivalents through redox gold catalysis" published in Nature Chemistry, DOI: </p> <p>https://doi.org/10.1038/s41557-024-01535-8 </p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article. For convenience, the word file version of the supporting information can be found on the top of the raw data folder.</p>
Supporting movie for Electrochemical Imaging of Thermochemical Catalysis
<p>These are the supporting movies for the paper post in ChemRxiv: Electrochemical Imaging of Thermochemical Catalysis</p>
Data used for the paper Daniel Malko, Yanjun Guo, Pip Jones, George Britovsek, and Anthony Kucernak, "Heterogeneous iron containing carbon catalyst (Fe-N/C) for epoxidation with molecular oxygen|", Journal of Catalysis, 2019, DOI:10.1016/j.jcat.2019.01.008
<p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>Daniel Malko, Yanjun Guo, Pip Jones, George Britovsek, and Anthony Kucernak</p> <p>Heterogeneous iron containing carbon catalyst (Fe-N/C) for epoxidation with molecular oxygen</p> <p>Journal of Catalysis</p> <p>DOI:10.1016/j.jcat.2019.01.008</p> <p>Please cite the above reference if you wish to use this data<br> DOI of this data file is: 10.5281/zenodo.2539183</p>
Multihole water oxidation catalysis on hematite photoanodes revealed by operando spectroelectrochemistry and density functional theory
<p>Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a significant experimental and theoretical challenge. Here we report an experimental analysis of water oxidation kinetics on four widely studied metal oxides, focusing particularly upon hematite. We observe that hematite is able to access a reaction mechanism third order in surface hole density, assigned to equilibration between three surface holes and M(OH)-O-M(OH) sites. This reaction exhibits a remarkably low activation energy (E<sub>a</sub> ~ 60 meV). Density functional theory is employed to determine the energetics of charge accumulation and O-O bond formation on a model hematite 110 surface. The proposed mechanism shows parallels with the function of oxygen evolving complex of photosystem II, and provides new insights to the mechanism of heterogeneous water oxidation on a metal oxide surface.</p>
Membrane Protein Channels Equipped With a Cleavable Linker for Inducing Catalysis Inside Nanocompartments
<p>Data underlying the figures in the publication “Membrane protein channels equipped with a cleavable linker for inducing catalysis inside nanocompartments”, published in <em>J. Mater. Chem. B, </em><em><strong>2021</strong></em><em>.</em></p> <p><em><a href="https://pubs.rsc.org/en/content/articlelanding/2021/TB/D1TB01463C">https://pubs.rsc.org/en/content/articlelanding/2021/TB/D1TB01463C</a></em></p> <p>Table of contents:</p> <p><strong>1. Figure 1</strong>: Experimental data for <em>Figure 1</em>. OmpF structure and linker design. <em>(A)</em> PyMol ribbon representation of OmpF-M secondary structure reveals a distance of about 30 Å between the side groups of the two amino acids replaced by Cys in OmpF-M. <em>(B)</em> The linker length corresponds to the distance between the two opposing Cys of OmpF-M, as estimated by PyMol modeling. <em>(C)</em> Chemical structure of the designed linker terminal maleimide groups, fluorophore side chains (pink) and the diol unit (blue).</p> <p><strong>2. Figure 2</strong>: Experimental data for <em>Figure 2</em>. Ultrastructural morphology of <em>(A)</em> CNCs without OmpF, <em>(B)</em> CNCs with linker-OmpF-M inserted in the membrane, <em>(C)</em> CNCs with OmpF-M, and <em>(D)</em> OmpF wild-type. Scale bars: 200 nm. <em>(E)</em> FCS autocorrelation curves (solid line) and raw data (dots) of PBS solutions of the linker (black), standalone linker-OmpF-M in 1% OG (blue), and CNCs with linker-OmpF-M inserted in the membrane (red).</p> <p><strong>3. Figure 3</strong>: Experimental data for <em>Figure 3</em>. Linker-based control of laccase activity in CNCs in response to NaIO4. <em>(A)</em> Schematic representation of periodate-induced linker cleavage, activating in situ catalysis. Addition of NaIO<sub>4</sub> cleaves the linker and thereby unblocks the pore. In the open state, substrate enters the compartment where it is oxidized to a detectable product by the confined laccase. <em>(B)</em> An increase in absorbance at 470 nm reflects laccase-catalyzed DMP conversion in NaIO<sub>4</sub>-treated CNC-linker-OmpF-M. Laccase activity was minimal in CNCs lacking OmpF or in CNC-linker OmpF-M in the absence of NaIO<sub>4</sub> (closed pores). Measurements were carried out at pH 7.4 for 9 hours at RT.</p> <p><strong>4. Figure 4</strong>: Experimental data for <em>Figure 4</em>. Absorbance intensity of the laccase product was measured at 470 nm. Measurements were carried out in triplicate (SD) at pH 7.4 and RT. <em>(A)</em> Activity of free laccase in PBS compared to laccase encapsulated in CNC-linker-OmpF in the presence of NaIO<sub>4</sub> over 20 h. <em>(B)</em> Activity measured for one week of free laccase in PBS compared to CNCs with and without periodate-cleaved pores or CNCs lacking pores. Periodate treatment had no effect on the ultrastructural morphology of (C) CNClinker-OmpF-M compared to (D) CNC-no OmpF after 1 week nor after 3 weeks (<em>E</em> and <em>F</em>, respectively). Scale bars: 200 nm.</p> <p><strong>5. Figure 5</strong>: Experimental data for <em>Figure 5</em>. Longevity of CNC morphology. TEM micrographs of CNCs encapsulating laccase with <em>(A)</em> unmodified OmpF-M inserted in the compartment membrane, and <em>(B)</em> linker-OmpF-M reveal an intact morphology after 11 months at 4 1C. Scale bars: 500 nm.</p> <p><strong>6. Figure S5</strong>: Experimental data for <em>Figure S5</em>.</p> <p><strong>7. Figure S8</strong>: Experimental data for <em>Figure S8</em>.</p> <p><strong>8. Figure S9</strong>: Experimental data for <em>Figure S9</em>.</p> <p><strong>9. Figure S10</strong>: Experimental data for <em>Figure S10</em>.</p> <p><strong>10. Figure S12</strong>: Experimental data for <em>Figure S12</em>.</p> <p> </p>
Directing Group-Assisted para-Selective C–H Alkynylation of Unbiased Arenes Enabled by Rhodium Catalysis
<p>This folder /DFT_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper</p> <p>"Directing Group-Assisted para-Selective CH Alkynylation of Unbiased Arenes Enabled by Rhodium Catalysis"</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>
Single-Atom Catalysis Enabled by High-Energy Metastable Structures
<p>The optimized structures of single atom catalysts on CeO<sub>2</sub> (110) in CIF</p>
Dataset for the paper "Oxygen reduction reaction activity in non-precious single atom (M-N/C) catalysts – contribution of metal and carbon/nitrogen framework-based sites", 2023, ACS Catalysis, DOI:10.1021/acscatal.3c00356
<p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>Authors:Mengjun Gong, Asad Mehmood, Basit Ali, Kyung-Wan Nam and Anthony Kucernak</p> <p>Title:Oxygen reduction reaction activity in non-precious single atom (M-N/C) catalysts – contribution of metal and carbon/nitrogen framework-based sites</p> <p>Journal:ACS Catalysis</p> <p>DOI:10.1021/acscatal.3c00356</p> <p>Please cite the above reference if you wish to use this data</p> <p>DOI of data:10.5281/zenodo.7879881</p>
Dataset from Nature Catalysis paper: Electrosynthesis of amino acids from NO and α-keto acids using two decoupled flow reactors
<p>Dataset from Nature Catalysis paper: Electrosynthesis of amino acids from NO and α-keto acids using two decoupled flow reactors</p>
Fig. 5 in Catalysis by allene oxide synthases (CYP74A and CYP74C): Alterations by the Phe/Leu mutation at the SRS-1 region
Fig. 5. GC-MS analyses of products (Me/TMS) of 9(S)-HPOD conversions by recombinant WT ZmAOS1 (А), PpAOS2 F93L (B), and ZmAOS1 F95L (C). 1a and 1b, threo and erythro isomers of 9,10-dihydroxy-12-octadecenoic acid; 4, 9,10-epoxy-11-hydroxy-12-octadecenoic acid; 12, 9,10-epoxy-13-hydroxy-11- octadecenoic acid; 13, 9-hydroxynonanoic acid. The structural formulae of products are presented in Fig. 2. 9-HOD, (9S,10E,12Z)-9-hydroxy-10,12-octadecadienoic acid.
Fig. 2 in Catalysis by allene oxide synthases (CYP74A and CYP74C): Alterations by the Phe/Leu mutation at the SRS-1 region
Fig. 2. Structural formulae of reaction products (Me/ TMS) of target WT enzymes and their mutant forms. 1, 9,10-dihydroxy-12-octadecenoic acid (the product of NaBH4 reduction of ω6−α−ketol); 2, 9,10-dihydroxy-12,15-octadecadienoic acid (the product of NaBH4 reduction of ω3−α−ketol); 3, 10-hydroxyphytonoic acid (the product of NaBH4 reduction of 10-oxo-PEA); 4, 9,10-epoxy-11-hydroxy-12-octadecenoic acid; 5, 9,10-epoxy-11-hydroxy-12,15-octadecadienoic acid; 6, 12,13-dihydroxy-9-octadecenoic acid (the product of NaBH4 reduction of ω6−α−ketol); 7, 12,13-dihydroxy-9,15-octadecadienoic acid (the product of NaBH4 reduction of ω3−α−ketol); 8, 11-hydroxy-12,13-epoxy-9-octadecenoic acid; 9, 11-hydroxy-12,13-epoxy-9,15-octadecadienoic acid; 10, 9-hydroxy-12,13-epoxy-10- octadecenoic acid; 11, 9,10-epoxy-13-hydroxy- 11,15-octadecadienoic acid; 12, 9,10-epoxy-13-hydroxy-11-octadecenoic acid; 13, 9-hydroxynonanoic acid; 14, (9Z)-12-hydroxy-9-dodecenoic acid; 15, (10E)-12-hydroxy-10-dodecenoic acid; R, -(CH2)7COOH.
Fig. 1 in Catalysis by allene oxide synthases (CYP74A and CYP74C): Alterations by the Phe/Leu mutation at the SRS-1 region
Fig. 1. Multiple alignments of partial sequences of following CYP74s: The multiple alignment of different CYP74 enzymes. The CYP74 family sequences: Lu, L. usitatissimum; LuAOS, P48417.1; Zm, Z. mays; ZmAOS1, AAR33048.1; Pp, P. patens; PpAOS2, XP_024372097.1; St, Solanum tuberosum; StAOS3, CAI30876.1; StDES, NP_001305517.1; Le, L. esculentum; LeAOS3, NP_001234833; LeHPL, CAB43022.1; LeDES, NP_001234527.1; Mt, Medicago truncatula; MtHPL, CAC86897; Ms, Medicago sativa; MsHPL CAB54849.1; At, A. thaliana; AtHPL, AAC69871. Brackets highlighted the substrate recognition site SRS-1. F/L toggle is marked by the star symbol.
Fig. 6 in Catalysis by allene oxide synthases (CYP74A and CYP74C): Alterations by the Phe/Leu mutation at the SRS-1 region
Fig. 6. The mechanism of fatty acid hydroperoxide conversion by CYP74 proteins showing the role of the epoxyallylic radical as the general intermediate and its secondary conversions by separate enzymes. R = HOOC(CH2)7–, R' = n-butyl.
Fig. 4 in Catalysis by allene oxide synthases (CYP74A and CYP74C): Alterations by the Phe/Leu mutation at the SRS-1 region
Fig. 4. GC-MS analyses of products (Me/TMS) of 9(S)-HPOT conversions by recombinant WT ZmAOS1 (А), PpAOS2 F93L (B), and ZmAOS1 F95L (C). 2a and 2b, threo and erythro isomers of 9,10-dihydroxy-12,15-octadecadienoic acid; 5, 9,10-epoxy-11-hydroxy-12,15-octadecadienoic acid; 11a and 11b, threo and erythro isomers of 9,10-epoxy-13-hydroxy-11,15-octadecadienoic acid; 13, 9-hydroxynonanoic acid. The structural formulae of products are presented in Fig. 2. 9-HOT, (9S,10E,12Z,15Z)-9-hydroxy-10,12,15-octadecatrienoic acid.
Fig. 3 in Catalysis by allene oxide synthases (CYP74A and CYP74C): Alterations by the Phe/Leu mutation at the SRS-1 region
Fig. 3. Products (Me/TMS) of 9(S)-HPOD (A and B) and 13(S)-HPOD (C and D) conversions by recombinant WT LeAOS3 (А and C) and LeAOS F108L mutant form (B and D). 1a and 1b, threo and erythro isomers of 9,10-dihydroxy-12- octadecenoic acid; 3, 10-hydroxyphytonoic acid; 4, 9,10-epoxy-11-hydroxy-12- octadecenoic acid; 6a and 6b, threo and erythro isomers of 12,13-dihydroxy-9- octadecenoic acid; 8, 11-hydroxy-12,13-epoxy-9-octadecenoic acid; 10, 9-hydroxy-12,13-epoxy-10-octadecenoic acid. The structural formulae of products are presented in Fig. 2. 9-HOD, (9S,10E,12Z)-9-hydroxy-10,12-octadecadienoic acid.
Electric-field-induced anion-π catalysis on carbon nanotubes in electrochemical microfluidic devices: Original Data
<p>Original data underlying the publication entitled "Electric-field-induced anion-π catalysis on carbon nanotubes in electrochemical microfluidic devices"</p> <p>1 Synthesis: synthetic procedures (notebook pages) and data (NMR, IR, MS) of compounds <strong>6</strong>–<strong>8</strong>, <strong>15</strong>, <strong>17</strong>, <strong>19</strong>, <strong>21</strong>–<strong>26</strong></p> <p>2 Catalysis in suspension: procedure (notebook pages) and HPLC chromatograms (for compounds <strong>6</strong> and <strong>8</strong>) or NMR spectra (for compound<strong> 9</strong>)</p> <p>3 Catalysis using electromicrofluidics: procedure (notebook pages) and HPLC chromatograms</p>
An Open-Label Extension for the Phase 2 Study in Early Symptomatic Amyotrophic Lateral Sclerosis Patients on Stable Background Therapy to Assess Bioenergetic Catalysis With CNM-Au8 to Slow Disease Pro
ClinicalTrials.gov study NCT05299658. IPD Sharing: UNDECIDED. Countries: 1. Publications: 1.
Adjuvant Capecitabine Versus Observation Alone in Curatively Resected Stage IB Gastric Cancer((KCSG ST14-05): CATALYSIS
ClinicalTrials.gov study NCT01917552. IPD Sharing: Not stated. Countries: 1. Publications: 12.
ScienceDex guides
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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.