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11 results for “Cluster expansions”
Magnetic arch plasma expansion in a cluster of two ECR plasma sources (RPA and FC measurements)
<p>- Data from: Magnetic arch plasma expansion in a cluster of two ECR plasma sources (RPA and FC measurements)</p> <p>- Authors: Célian Boyé, Jaume Navarro-Cavallé, Mario Merino</p> <p>- Contact email: <a href="mailto:cboye@ing.uc3m.es" target="_blank" rel="noopener">cboye@ing.uc3m.es</a></p> <p>- Date: 2024-10-24</p> <p>- Version: 1.0</p> <p>- License: This dataset is made available under the <a href="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</a></p> <p> </p> <h2>Abstract</h2> <p>This dataset contains the raw experimental data employed in:</p> <p>Célian Boyé, Jaume Navarro-Cavallé, Mario Merino, "Magnetic arch plasma expansion in a cluster of two ECR plasma sources", Journal of Electric Propulsion.</p> <p>Which is currently submitted.</p> <p> </p> <h2>Dataset description</h2> <p>The experimental data is gathered by means of a Retarding Potential Analyzer (RPA) and a Faraday Cup (FC). The probes have been set on a polar probing arm system to scan the central horizontal plane of the setup, aligned with the axis of symmetry of the assembly and pointing toward the origin at the exit plane of the source(s).</p> <p>The RPA data is provided separately for every spatial position inspected for each configuration (S0, S1, D0, DA, DB). It is collected by means of an Impedance-Semion Retarded Potential Analyser, with a mean resolving voltage of 1V. The FC data is provided for the DA configuration to support the RPA measurements. </p> <p>Please refer to the corresponding article for further details regarding the data collection.</p> <p> </p> <h2>Data files</h2> <p>The data files are in standard comma separated values .csv format. Many programming languages provide functionalities to load such fields.</p> <ul> <li> <h3>RPA data</h3> </li> </ul> <p>The RPA data is separated through the different configurations:</p> <ul> <li> <ul> <li>S0: single ECR source without applied magnetic field.</li> <li>S1: single ECR source with applied magnetic field.</li> <li>D0: cluster of ECR sources without applied magnetic field.</li> <li>DA: cluster of ECR sources with opposed polarity.</li> <li>DB: cluster of ECR sources with same polarity.</li> </ul> </li> </ul> <p>The angle steps vary through the different configurations. Each file contains 8 headlines. </p> <ul> <li> <ul> <li>The first column contains the voltage applied to the sweeping grid (V).</li> <li>The second to sixth columns contain the current collected by the collector (A).</li> <li>The eventh to eleventh columns contain the derivative of the collected current by the voltage (A/V).</li> </ul> </li> </ul> <ul> <li> <h3>FC data</h3> </li> </ul> <p>The FC data has been probed for the DA configuration. The file contains 2 headlines.</p> <ul> <li> <ul> <li>The first column contains the angle at which the current has been collected (deg).</li> <li>The second column contains the distance from the origin at the exit plane of the cluster (mm).</li> <li>The third column contains the collected current (A).</li> </ul> </li> </ul> <p> </p> <h2>Citation</h2> <p>Works using this dataset or any part of it in any form shall cite it as follows.</p> <p>The preferred means of citation is to reference the publication associated to this dataset, as soon as it is available.</p> <p>Optionally, the dataset may be cited directly by referencing the corresponding DOI: 10.5281/zenodo.13987138</p> <p> </p> <h2>Acknowledgments</h2> <p>This work has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (project ERC-STG ZARATHUSTRA, grant agreement No 950466). </p>
Cluster expansions in icet format for direct download
<p>This record contains cluster expansions (CEs) in <a href="https://icet.materialsmodeling.org/">icet</a> format from the following three publications</p> <ul> <li><em>High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment</em>, <a href="10.1021/acs.chemmater.2c01176">DOI:10.1021/acs.chemmater.2c01176</a></li> <li><em>Hydrogen-Driven Surface Segregation in Pd Alloys from Atomic-Scale Simulations</em>, <a href="https://doi.org/10.1021/acs.jpcc.1c00575">DOI: 10.1021/acs.jpcc.1c00575</a></li> <li><em>To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule</em> ,<a href="https://doi.org/10.1002/anie.202013256">DOI: 10.1002/anie.202013256</a></li> </ul> <p>They are compiled here to enable easy access via, e.g., <code>curl</code> or <code>wget</code>.</p>
Atomic Cluster Expansion for a General-Purpose Interatomic Potential of Magnesium
<p>This collection contains files associated with Physical Review Materials. "Atomic cluster expansion for a general-purpose interatomic potential of magnesium" (2023) paper:</p><p>- ACE potentials for magnesium.</p><p>-Active set inverted (ASI) for the ACE potential</p><p>- Magnesium DFT-PBE dataset computed with FHI-aims and that was used for fitting Atomic Cluster Expansion potential for magnesium.</p>
Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
<p>This data set accompanies the publication "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"</p> <p>It contains:</p> <p>- xyz files of all considered molecular structures.</p> <p>- PyADF input scripts for running the eb-MBE and db-MBE calculations.</p> <p>- raw results data from the eb-MBE and db-MBE calculations</p> <p>- Jupyter notebooks for generating the plots and tables</p>
Efficient parameterization of transferable Atomic Cluster Expansion for water
<p>This collection contains files associated with Journal of Chemical Theory and Computation. "Efficient parameterization of transferable Atomic Cluster Expansion for water" (2024) paper:</p> <p>- ACE potentials for water.</p> <p>-Active set inverted (ASI) for the ACE potential</p> <p>- Training dataset that was used for fitting Atomic Cluster Expansion potential.</p>
Theoretical analysis of correlations between two quantum fields exciting a three-level system using the cluster-expansion approach
<p>Dataset of the publication "Theoretical analysis of correlations between two quantum fields exciting a three-level system using the cluster-expansion approach" H. Rose, O. V. Tikhonova, T. Meier, and P. R. Sharapova, Proc. SPIE 11999, Ultrafast Phenomena and Nanophotonics XXVI, 1199905 (2022). ( https://doi.org/10.1117/12.2608528 ). The zip file includes the data on which the plots shown in figures 1, 2, and 3 are based.</p>
Forecasting the Potential Impact of Urban Expansion on Ecological Networks in Urban Clusters
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Binary Approach to Ternary Cluster Expansions: NO–O–Vacancy System on Pt(111)
<p>Cluster expansions (CEs) provide an exact framework for representing the configurational energy of interacting adsorbates at a surface. Coupled with Monte Carlo methods, they can be used to predict both equilibrium and dynamic processes at surfaces. In this work, we propose a three-binary-to-single-ternary (TBST) fitting procedure, in which a ternary CE is approximated as a linear combination of the three binary CEs (O–vac, NO–vac, and NO–O) obtained by fitting to the three binary legs. We first construct a full ternary CE by fitting to a database of density functional theory (DFT) computed energies of configurations across a full range of adsorbate configurations and then construct a second ternary using the TBST approach. We compare two approaches for the NO–O–vacancy system on the (111) surface of Pt, a system of relevance to the catalytic oxidation of NO. We find that the TBST model matches the ternary CE to within 0.018 eV/site across a wide range of configurations. Further, surface coverages and NO oxidation rates extracted from Monte Carlo simulations show that the two models are qualitatively consistent over the range of conditions of practical interest.</p>
A microRNA cluster controls fat cell differentiation and adipose tissue expansion by regulating SNCG
GEO Series GSE185819. Homo sapiens; Mus musculus. 24 samples. Type: Expression profiling by high throughput sequencing.
Data from: Cluster expansion of apolipoprotein D (ApoD) genes in teleost fishes
Background: Gene and genome duplication play important roles in the evolution of gene function. Compared to individual duplicated genes, gene clusters attract particular attention considering their frequent associations with innovation and adaptation. Here, we report for the first time the expansion of the apolipoprotein D (ApoD) ligand-transporter genes in a cluster manner specific to teleost fishes. Results: Based on comparative genomic and transcriptomic analyses, protein 3D structure comparison, positive selection detection and breakpoints detection, the single ApoD gene in the ancestor expanded into two clusters following a dynamic evolutionary pattern in teleost fishes. Orthologous genes show conserved expression patterns, whereas lineage-specific duplicated genes show tissue-specific expression patterns and even evolve new gene expression profiles. Positive selection occurred in branches before and after gene duplication, especially for lineage-specific duplicated genes. Cluster analyses based on protein 3D structure comparisons, especially comparisons of the four loops at the opening side, show gene duplication-segregating patterns. Duplicated ApoD genes are predicted to be associated with forkhead transcription factors and MAPK genes. ApoD clusters are located next to the breakpoints of genome rearrangements. Conclusions: Here, we report the expansion of ApoD genes specific to teleost fishes in a cluster manner for the first time. Neofunctionalization and subfunctionalization were observed at both the protein and expression levels after duplication. Evidence from different aspects, i.e., abnormal expression-induced disease in humans, fish-specific expansion, predicted associations with forkhead transcription factors and MAPK genes, specific expression patterns in tissues related to sexual selection and adaptation, duplicated genes under positive selection and their location next to the breakpoints of genome rearrangements, suggests the potentially advantageous roles of ApoD genes in teleost fishes. The cluster expansion of ApoD genes specific to teleost fishes provides thus an ideal evo-devo model for studying gene duplication, cluster maintenance and new gene function emergence.
Data from: Cluster expansion of apolipoprotein D (ApoD) genes in teleost fishes
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