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44 results for “Complex oxides”
Electronic Supporting Information for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
<p>The dataset provides electronic supporting information in the format of XYZ molecular files, formatted Gaussian checkpoint files, and cube files for atomic spin density distributions for selected complexes obtained while investigating the catalytic mechanism of ammonia oxidation to dinitrogen using a N-heterocyclic carbene containing nickelocene complex.</p> <p>The level of theory used for all calculations is omega-B97xD with def2TZVP basis set. All calculations were performed using the Gaussian16 suite of programmes.</p> <p><strong>Model Set 1</strong> contains the metal free compounds and were used to calculate the overall thermodynamics of the ammonia oxidation reaction.</p> <p><strong>Model Set 2</strong> corresponds to the most truncated, in vacuo optimized structures.</p> <p><strong>Model Set 3</strong> comprises from non-truncated, realistic structures embedded in polarizable continuum model of benzene.</p> <p> </p>
The complex non-collinear magnetic orderings in Ba2YOsO6: A new approach to tuning spin-lattice interactions and controlling magnetic orderings in frustrated complex oxides
<p><strong>Project abstract</strong>: Frustrated magnets are one class of fascinating materials that host many intriguing phases such as spin ice, spin liquid and complex long-range magnetic orderings at low temperatures. In this work we use first-principles calculations to find that in a wide range of magnetically frustrated oxides, at zero temperature a number of non-collinear magnetic orderings are more stable than the type-I collinear ordering that is observed at finite temperatures. The emergence of non-collinear orderings in those complex oxides is due to higher-order exchange interactions that originate from second-row and third-row transition metal elements. This implies a collinear-to-noncollinear spin transition at sufficiently low temperatures in those frustrated complex oxides. Furthermore, we find that in a particular oxide Ba2YOsO6, experimentally feasible uniaxial strain can tune the material between two different non-collinear magnetic orderings. Our work predicts new non- collinear magnetic orderings in frustrated complex oxides at very low temperatures and provides a mechanical route to tuning complex non-collinear magnetic orderings in those materials. <br> <br> <strong>About this entry</strong>: We provide the input files of our DFT calculations for the studied complex oxides. The structures in POSCAR format and the INCAR files for all stabilized magnetic orderings in our study are all included. These files can be directly used into DFT calculations with VASP. Only the versions of PAW potentials are included in POT.info files owing to the VASP license restrictions.</p>
Self-sealing complex oxide resonators
<p>Data used to produce figures 1-5 in the manuscript "Self-sealing complex oxide resonators" in the arxiv pre-print server https://arxiv.org/abs/2109.03978. </p>
Plant-mediated root methane emissions and oxidation in a thermokarst bog complex in the Bonanza Creek LTER Experimental Forest I - Standard Oxic Methane Fluxes 2015
Vascular plants are important in the wetland methane cycle but their effect on production, oxidation, and transport has high uncertainty, limiting our ability to predict emissions. Vegetation operated on top of baseline methane emissions, which varied with proximity to the thawing permafrost margin. Emissions from vegetated plots increased over the season, resulting in cumulative seasonal methane emissions that were 4.1-5.2 g m-2 season-1 greater than unvegetated plots. Mass balance calculations signify these greater emissions were due to increased methane production (3.0-3.5 g m-2 season-1) and decreased methane oxidation (1.1-1.6 g m-2 season-1). Minimal oxidation occurred along the plant-transport pathway and oxidation was suppressed outside the plant pathway. Our data indicate suppression of methane oxidation was stimulated by root exudates fueling competition among microbes for electron acceptors. Root exudates are known to fuel methane production and our work provides evidence they also decrease methane oxidation. This dataset contains the 2015 weekly oxic methane flux from treatment plots within a bog complex in the Bonanza Creek LTER. Treatments include natural-vegetation, simulated-aerenchyma, and sphagnum-only. No updates are planned.
Plant-mediated root methane emissions and oxidation in a thermokarst bog complex in the Bonanza Creek LTER Experimental Forest II - Non-standard Anoxic Methane Fluxes and Associated Standard Oxic Fluxes 2015
Vascular plants are important in the wetland methane cycle but their effect on production, oxidation, and transport has high uncertainty, limiting our ability to predict emissions. Vegetation operated on top of baseline methane emissions, which varied with proximity to the thawing permafrost margin. Emissions from vegetated plots increased over the season, resulting in cumulative seasonal methane emissions that were 4.1-5.2 g m-2 season-1 greater than unvegetated plots. Mass balance calculations signify these greater emissions were due to increased methane production (3.0-3.5 g m-2 season-1) and decreased methane oxidation (1.1-1.6 g m-2 season-1). Minimal oxidation occurred along the plant-transport pathway and oxidation was suppressed outside the plant pathway. Our data indicate suppression of methane oxidation was stimulated by root exudates fueling competition among microbes for electron acceptors. Root exudates are known to fuel methane production and our work provides evidence they also decrease methane oxidation. This dataset contains the 2015 weekly anoxic methane flux from treatment plots within a bog complex in the Bonanza Creek LTER. Anoxic measurements used with oxic measurements to calculate the fraction of methane oxidized. Treatments include natural-vegetation, simulated-aerenchyma, and sphagnum-only. No updates are planned.
Plant-mediated root methane emissions and oxidation in a thermokarst bog complex in the Bonanza Creek LTER Experimental Forest III - Non-standard Dark Methane Fluxes and Associated Standard Oxic Fluxes 2015
Vascular plants are important in the wetland methane cycle but their effect on production, oxidation, and transport has high uncertainty, limiting our ability to predict emissions. Vegetation operated on top of baseline methane emissions, which varied with proximity to the thawing permafrost margin. Emissions from vegetated plots increased over the season, resulting in cumulative seasonal methane emissions that were 4.1-5.2 g m-2 season-1 greater than unvegetated plots. Mass balance calculations signify these greater emissions were due to increased methane production (3.0-3.5 g m-2 season-1) and decreased methane oxidation (1.1-1.6 g m-2 season-1). Minimal oxidation occurred along the plant-transport pathway and oxidation was suppressed outside the plant pathway. Our data indicate suppression of methane oxidation was stimulated by root exudates fueling competition among microbes for electron acceptors. Root exudates are known to fuel methane production and our work provides evidence they also decrease methane oxidation. This dataset contains the 2015 weekly anoxic control methane flux from treatment plots within a bog complex in the Bonanza Creek LTER. Anoxic control measurements used to assess the effect of the anoxic fluxes on results. Treatments include natural-vegetation, simulated-aerenchyma, and sphagnum-only. No updates are planned.
Plant-mediated root methane emissions and oxidation in a thermokarst bog complex in the Bonanza Creek LTER Experimental Forest IV - Oxic and Anoxic Methane Fluxes on Isolated Carex Plants 2015
Vascular plants are important in the wetland methane cycle but their effect on production, oxidation, and transport has high uncertainty, limiting our ability to predict emissions. Vegetation operated on top of baseline methane emissions, which varied with proximity to the thawing permafrost margin. Emissions from vegetated plots increased over the season, resulting in cumulative seasonal methane emissions that were 4.1-5.2 g m-2 season-1 greater than unvegetated plots. Mass balance calculations signify these greater emissions were due to increased methane production (3.0-3.5 g m-2 season-1) and decreased methane oxidation (1.1-1.6 g m-2 season-1). Minimal oxidation occurred along the plant-transport pathway and oxidation was suppressed outside the plant pathway. Our data indicate suppression of methane oxidation was stimulated by root exudates fueling competition among microbes for electron acceptors. Root exudates are known to fuel methane production and our work provides evidence they also decrease methane oxidation. This dataset contains 2015 monthly methane fluxes from isolated Carex plants in a bog complex in the Bonanza Creek LTER. Isolated plant fluxes were used to partition the flux from the plant mediated pathway.
Plant-mediated root methane emissions and oxidation in a thermokarst bog complex in the Bonanza Creek LTER Experimental Forest V - Raw Microbial Community Analysis Data 2015
Vascular plants are important in the wetland methane cycle but their effect on production, oxidation, and transport has high uncertainty, limiting our ability to predict emissions. Vegetation operated on top of baseline methane emissions, which varied with proximity to the thawing permafrost margin. Emissions from vegetated plots increased over the season, resulting in cumulative seasonal methane emissions that were 4.1-5.2 g m-2 season-1 greater than unvegetated plots. Mass balance calculations signify these greater emissions were due to increased methane production (3.0-3.5 g m-2 season-1) and decreased methane oxidation (1.1-1.6 g m-2 season-1). Minimal oxidation occurred along the plant-transport pathway and oxidation was suppressed outside the plant pathway. Our data indicate suppression of methane oxidation was stimulated by root exudates fueling competition among microbes for electron acceptors. Root exudates are known to fuel methane production and our work provides evidence they also decrease methane oxidation. This dataset contains 2015 results from monthly DNA analyses taken on cores from natural conditions in a bog complex in the Bonanza Creek LTER.
Plant-mediated root methane emissions and oxidation in a thermokarst bog complex in the Bonanza Creek LTER Experimental Forest VI - Raw Oxygen Injection Experiment Data 2015
Vascular plants are important in the wetland methane cycle but their effect on production, oxidation, and transport has high uncertainty, limiting our ability to predict emissions. Vegetation operated on top of baseline methane emissions, which varied with proximity to the thawing permafrost margin. Emissions from vegetated plots increased over the season, resulting in cumulative seasonal methane emissions that were 4.1-5.2 g m-2 season-1 greater than unvegetated plots. Mass balance calculations signify these greater emissions were due to increased methane production (3.0-3.5 g m-2 season-1) and decreased methane oxidation (1.1-1.6 g m-2 season-1). Minimal oxidation occurred along the plant-transport pathway and oxidation was suppressed outside the plant pathway. Our data indicate suppression of methane oxidation was stimulated by root exudates fueling competition among microbes for electron acceptors. Root exudates are known to fuel methane production and our work provides evidence they also decrease methane oxidation. This dataset contains mo monthly 2015 oxygen decay rates from unmanipulated conditions as well as in plots where vascular vegetation was removed.
dataset for Machine Learning Surrogates for Surface Complexation Model of Uranium Sorption to Oxides
<p>The data sets are used to train, validate, and test SCM surrogates for uranium sorption on oxide surfaces. </p> <p>train_norm.csv, val_norm.csv, and test_norm.csv are used to train, validate, and evaluate DNN-SCM surrogate. </p> <p>test_set1.csv and test_set2.csv are two additional datasets to evaluate the model's performance. </p>
Data archive for the peer-reviewed journal article "Online measurements during simulated atmospheric aging track the strongly increasing oxidative potential of complex combustion aerosols relative to their primary emissions"
<p>This data archive accompanies the article "Online measurements during simulated atmospheric aging track the strongly increasing oxidative potential of complex combustion aerosols relative to their primary emissions", which was accepted in November 2024 in the peer-reviewed journal Environmental Science and Technology Letters. The data archive contains the processed OP_DTT, PM loading, oxidant level, and elemental ratio measurements presented in this journal article. </p>
Data from: The CST complex facilitates cell survival under oxidative genotoxic stress
<p><span>Genomic DNA is constantly exposed to a variety of genotoxic stresses, and it is crucial for organisms to be equipped with mechanisms for repairing the damaged genome. Previously, it was demonstrated that the mammalian CST (CTC1-STN1-TEN1) complex, which was originally identified as a single-stranded DNA-binding trimeric protein complex essential for telomere maintenance, is required for survival in response to hydroxyurea (HU), which induces DNA replication fork stalling. It is still unclear, however, how the CST complex is involved in the repair of diverse types of DNA damage induced by oxidizing agents such as H<sub>2</sub>O<sub>2</sub>.</span></p> <p><em><span>STN1</span></em><span> knockdown (KD) sensitized HeLa cells to high doses of H<sub>2</sub>O<sub>2</sub>. While H<sub>2</sub>O<sub>2</sub>-induced DNA strand breaks throughout the cell cycle, <em>STN1</em> KD cells were as resistant as control cells to H<sub>2</sub>O<sub>2</sub> treatment when challenged in the G1 phase of the cell cycle, but they were sensitive when exposed to H<sub>2</sub>O<sub>2</sub> in S/G2/M phase. <em>STN1</em> KD cells showed a failure of DNA synthesis and RAD51 foci formation upon H<sub>2</sub>O<sub>2</sub> treatment. Chemical inhibition of RAD51 in sh<em>STN1</em> cells did not exacerbate the sensitivity to H<sub>2</sub>O<sub>2</sub>, implying that the CST complex and RAD51 act in the same pathway. Collectively, our results suggest that the CST complex is required for maintaining genomic stability in response to oxidative DNA damage, possibly through RAD51-dependent DNA repair/protection mechanisms.</span></p>
Data from: The CST complex facilitates cell survival under oxidative genotoxic stress
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Electronic structures of cyclometalated palladium complexes in the higher oxidation states
<p>Raw data for figure 6, cyclic voltammetry</p>
IR data of the compounds published in "The Effect of Pyridine-2-thiolate Ligands on the Reactivity of Tungsten Complexes toward Oxidation and Acetylene Insertion"
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Complexation and Disproportionation of Group 4 Metal (Alkoxy) Halides with Phosphine Oxides
<p>Data of the figures in the publication <strong>"Complexation and Disproportionation of Group 4 Metal (Alkoxy) Halides with Phosphine Oxides" </strong>published in Dalton Transactions: <a href="https://doi.org/10.1039/D4DT01299B">https://doi.org/10.1039/D4DT01299B</a><strong><br></strong></p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and SI and they can be opened/edited with the software IGOR Pro 6.3 or higher. PowerPoint files are available for Figures 1 and S1, and ChemDraw files for Figures 4 and S12.</p>
Raw data: Unravelling the mechanistic complexity of oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides
<p>Raw data for the manuscript titled:</p> <p><strong>Unravelling the mechanistic complexity of oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides</strong></p> <p> </p>
A visible-light promoted amine oxidation catalyzed by a Cp*Ir complex
<p>Data underlying the figures in the publication “A visible-light promoted amine oxidation catalyzed by a Cp*Ir complex”, published in <em>ChemCatChem,</em> <strong>2020</strong>, 12, 4512–4516. <a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cctc.202000488">https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cctc.202000488</a></p> <p>Table of contents:</p> <p><strong>1. Scheme 2d</strong>; Excel file with the numerical values of fluorescent intensities in <em>Scheme 2d</em> (raw data).</p> <p><strong>2. Scheme 3b</strong>; Excel file with the numerical values of time-course evolution of compound <strong>22</strong>, <strong>23</strong>, and <strong>24</strong> in <em>Scheme 3b</em>.</p> <p><strong>3. Scheme 3c</strong>; Excel file with the numerical values of time-course H<sub>2</sub>O<sub>2</sub> evolution in <em>Scheme 3c</em> (calculated based on UV-vis absorption by using a calibration curve).</p> <p><strong>4. Scheme 4a</strong>; Excel file with the numerical values of UV-vis spectra in <em>Scheme 4a</em> (raw data).</p>
Delivery of a Masked Uranium(II) by an Oxide-Bridged Diuranium(III) Complex
<p>This upload contains raw data (NMR, X-Ray, Elemental Analysis) files for the article.</p>
Supported Binuclear Gold Phosphine Complexes as CO Oxidation Catalysts: Insights into the Formation of Surface-Stabilized Au Particles
<p>Data concerning the manuscript "Supported Binuclear Gold Phosphine Complexes as CO Oxidation Catalysts: Insights into the Formation of Surface-Stabilized Au Particles", published in Small Science 2024 (DOI: <a href="https://doi.org/10.1002/smsc.202400345">10.1002/smsc.202400345</a>), data sets includes analytical data (XAS, IR, PXRD, BET, ICP-OEC) and catalytic data</p>
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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)
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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.