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2,118 results for “Metal”
Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization
<p>[1] Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen. Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization</p> <p>This dataset shows 1000 sampling points in the configuration space of the cysteine ligand binding with the S site of Au25S18 cluster. For Au25S18 cluster, there are two inequivalent S sites (Au-S-Au-S-Au-S-Au arrow top and side). Here, the binding S site is on "arrow side", we named it "system B". The sampling method is the Bayesian Optimization Structure Search (BOSS), each sampling point consists of structure features and DFT structure energy. The structure features are five dihedral angles of cysteine ligand, d1 (Au-S-C1-C2), d2 (S-C1-C2-N), d3 (C1-C2-N-H), d4 (C1-C2-C3-O1), and d5 (C2-C3-O1-H). The energy was calculated by FHI-aims with PBE functional, tier 2 setting with many-body dispersion corrections. Due to the confined configuration space of this system, we use the energy transformation method (see in manuscript) to tackle one sampling structure that cannot be simulated by DFT or has a huge high DFT energy. For additional details on BOSS search please refer to [1].</p> <p>The stable local minimum structures from BOSS can be found in NOMAD: https://dx.doi.org/10.17172/NOMAD/2022.08.20-1</p> <p> </p>
Abundance and fractional solubilities of aerosol metals in urban Hong Kong: Insights into factors that control aerosol metal dissolution in an urban site in South China
<p>Our manuscript was submitted to ACP. Upon submission, all data must be accessible by anonymous access.</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>
Heavy metal
<p>The dataset in the figures of <strong>Measurement Report: </strong><strong>Rapid changes of chemical characteristics and health risks for high time-resolved trace elements in PM<sub>2.5</sub> in a typical industrial city response to stringent clean air actions</strong></p>
zidianjun/metallicity-correlation-AMUSING: metallicity-correlation-AMUSING
<p>Metallicity correlations in AMUSING++ nearby galaxies</p>
Monte Carlo data for "Melting of generalized Wigner crystals in transition metal dichalcogenide heterobilayer Moiré systems"
<p>Monte Carlo lattice configuration snapshots used to produce the results in the paper "Melting of generalized Wigner crystals in transition metal dichalcogenide heterobilayer Moiré systems." For further details and analysis scripts, see the associated Github repository at https://github.com/KimGroup/tmd_moire_monte_carlo.</p>
Data access - Operando characterization and theoretical modelling of metal|electrolyte interphase growth kinetics in solid-state-batteries - part I: experiments
<p>The zip file contains XPS and EIS data used in parts 1 and 2 of the publication entitled: "New insights into the kinetics of metal|electrolyte interphase growth in solid-state-batteries via an <em>operando</em> XPS analysis"</p> <p>Folders description: </p> <p>- "XPS" contains three subfolders with the XPS data and fitting models (in .vms format, CasaXPS) corresponding to the reference Na metal sample, the Na|NZSPas interface and Na|NZSPpolished interface</p> <p>- "EIS" contains two subfolders with the EIS data from the Na|NZSPas and Na|NZSPpolished symmetrical cells. The raw data is stored as .mpr files (EC-lab), and the fitted data is stored as .eis3 files (RelaxIS)</p>
Coupling Silicon Lithography with Metal Casting-Data Set
<p>Dataset corresponding to the article Coupling Silicon Lithography with Metal Casting <a href="https://doi.org/10.1016/j.apmt.2022.101647">https://doi.org/10.1016/j.apmt.2022.101647</a> </p>
Data set for Ligand additivity relationships enable efficient exploration of transition metal chemical space
<p>Dataset of transition metal complexes curated in pickle files and comma delimited format, scripts for CSD curation, and computed DFT properties for associated manuscript.</p>
age metallicity data for simulated Milky Way mass galaxy from the NIHAO-UHD suite
<p>pickle file containing ages and metallicities of stellar particles from the galaxy g2.79e12 from the NIHAO-UHD simulation suite</p>
Metal Jar
Source: Objaverse 1.0 / Sketchfab
NMB&H, Iron Age metal vessel
"Early Iron Age Imported bronze vessel with annular base, ribbed belly and short neck. Height 8 cm. From the site of Čitluci on Glasinac (eastern Bosnia) Tumulus I, Grave 5 (princely grave). Late 6th c. BCE. Artifact in the National Museum of Bosnia and Herzegovina. Processed in Reality Capture from 594 images. GDH ID No. 2851 This project is a collaboration between Global Digital Heritage and the National Museum of Bosnia and Herzegovina in Sarajevo." Source: Objaverse 1.0 / Sketchfab
FIGURE 224 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 224. Lasioglossum wheeleri (Mitchell) male, (A) lateral habitus, (B) face. Scale bars = 1 mm.
FIGURE 222 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 222. Lasioglossum trigeminum Gibbs, new species male terminalia, (A) ventral view, (B) dorsal view. Scale bar = 0.5 mm.
FIGURE 215 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 215. Lasioglossum testaceum (Robertson) male, (A) lateral habitus, (B) face. Scale bars = 1 mm.
FIGURE 211 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 211. Lasioglossum tarponense (Mitchell) male terminalia, (A) ventral view, (B) dorsal view, (C) S7 and S8. Scale bar = 0.5 mm.
FIGURE 213 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 213. Lasioglossum testaceum (Robertson) female, (A) lateral habitus, (B) face. Scale bars = 1 mm.
FIGURE 209 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 209. Lasioglossum tarponense (Mitchell) male, (A) lateral habitus, (B) face. Scale bars = 1 mm.
FIGURE 206 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 206. Lasioglossum tamiamense (Mitchell) male, (A) lateral habitus, (B) face. Scale bars = 1 mm.
FIGURE 207 in Revision of the metallic Lasioglossum (Dialictus) of eastern North America (Hymenoptera: Halictidae: Halictini)
FIGURE 207. Lasioglossum tarponense (Mitchell) female, (A) lateral habitus, (B) face. Scale bars = 1 mm.
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