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65 results for “Halides”
Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication
<p>The "Zenodo_22-02-2022.zip" file contains a "files" folder and a jupyter notebook to plot the figures reported in the publication. The "files" folder contains several subfolders with the txt files required to plot the figures.</p> <p>The "XAS_simulations.zip" file contains a README.txt and few subfolders with input and output files needed to reproduce the XAS simulations. The README.txt explains the structure of the archive and the content of each subfolders.</p>
Dataset of the publication "Halide Perovskites as Disposable Epitaxial Templates for the Phase-Selective Synthesis of Lead Sulfochloride Nanocrystals"
<p>This dataset provides the raw data associated with the publication "Halide Perovskites as Disposable Epitaxial Templates for the Phase-Selective Synthesis of Lead Sulfochloride Nanocrystals".It contains:</p> <ul> <li>A readme file meant to help the user navigate the database</li> <li>The raw data associated with all the plots and charts found in the Main Text and in the Supplementary information.</li> <li>The raw data collected during the 3D electron diffraction experiments on Pb<sub>3</sub>S<sub>2</sub>Cl<sub>2</sub> Nanocrystals. </li> <li>The CIF files of all the crystal structures refined in the work</li> <li>An atomistic model of the Pb<sub>4</sub>S<sub>3</sub>Cl<sub>2</sub>/CsPbCl<sub>3</sub> interface, which can be visualized with the freeware software Vesta. </li> </ul>
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Figures
<p>This entry contains the sources for the figures included in the body of the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes, as well as those found in the supplementary information.</p> <p>It accompanies the dataset found at the DOI: 10.5281/zenodo.1477004</p> <p> </p> <p> </p>
Dataset for "InGaN Nanohole Arrays Coated by Lead Halide Perovskite Nanocrystals for Solid-State Lighting"
<p>In this work, we demonstrate efficient light downconversion via FRET in InGaN/GaN multiple quantum well (MQW) nanohole arrays, coated with green-emitting CsPbBr3 and FAPbBr3 nanocrystals (NCs) and near-infrared (IR) FAPbI3 NC overlayers for solid-state lighting. Patterning the InGaN MQW into nanohole arrays allows a minimum nitride−NC separation while increasing the heterointerfacial area, thus improving simultaneously the nonradiative and radiative transfer efficiencies. Detailed spectroscopic studies of steady-state and time-resolved photoluminescence indicate a significant reduction in the quantum well photoluminescent decay time in the presence of NCs, accompanied by a significant concurrent increase of the NC integrated emission, providing evidence of efficient light down-conversion mediated by FRET with efficiencies as high as ∼83 ± 6% in the green and ∼74 ± 5% in the near-IR.</p>
Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"
<p>This record contains data, scripts, and models associated with the publication "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations".</p> <h3>Databases</h3> <p>The <code>*.db</code> files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see <a href="https://wiki.fysik.dtu.dk/ase/tutorials/tut06_database/database.html">here</a> for more information. The <code>demo-database-access.py</code> script illustrates the most basic access.</p> <h3>Models</h3> <p>The neuroevolution potential (NEP) models described in the publication can be found in the <code>nep-*.txt</code> files. They can be used in conjunction with the <a href="https://gpumd.org">GPUMD package</a>. The <a href="https://calorine.materialsmodeling.org">calorine package</a> provides a Python interface to GPUMD.</p> <h3>Primitive structures</h3> <p>Several primitive structures in extended xyz format can be found in the <code>*.xyz</code> files. These structures have been relaxed using the NEP models included here. The <code>demo-for-using-structures-and-models.py</code> script illustrates how to access the structures and models.</p> <h3>Tools for analyzing tilt angles</h3> <p><strong><code>standardize-cell-orientation.py</code></strong><br>Converts each frame in `movie.xyz` to the standardized cell setting and writes the resulting trajectory to `movie-standardized.xyz`.<br>This is useful when working with triclinic cells.</p> <p><code><strong>analyze-tilt-angles-for-orthorhombic-cells.py</strong></code><br>Analyzes the distribution of tilt angles for each frame in a trajectory.<br>The analysis assumes that the B-B bonds are oriented along the Cartesian coordinate system either without further rotation or after a "simple" rotation of the entire cell.</p> <p><code><strong>angle-analysis.ovito</strong></code><br>Ovito script that approximately implements the procedure used in <code>analyze-tilt-angles-for-orthorhombic-cells.py</code>.</p>
Light-Induced Metallic and Paramagnetic Defects in Halide Perovskites from Magnetic Resonance
<p>EPR and NMR data for the research article titled "Light-Induced Metallic and Paramagnetic Defects in Halide Perovskites from Magnetic Resonance". For further details see the readme.txt file. DOI: https://doi.org/10.1021/acsenergylett.4c02557</p>
Dataset of "Advancing Logic Circuits with Halide Perovskite Memristors for Next-Generation Digital Systems"
<p><span>This dataset supports the article "Advancing Logic Circuits with Halide Perovskite Memristors for Next-Generation Digital Systems" </span></p> <p> </p> <p><span>Raw data for the article "<span>Advancing Logic Circuits with Halide Perovskite Memristors for Next-Generation Digital Systems</span>". For further details see the readme.txt file.</span></p>
The Role of Alkyl Chain Length and Halide Counter Ion in Layered Dion-Jacobson Perovskites with Aromatic Spacers
<p>Structural, optoelectronic and supplementary characterization data for “The Role of Alkyl Chain Length and Halide Counter Ion in Layered Dion-Jacobson Perovskites with Aromatic Spacers”, doi.org/10.1021/acs.jpclett.1c02937.</p> <ul> <li>Figure 2.zip: <ul> <li>2a and 2b (XRD patterns) in *.csv files.</li> <li>2c and 2d raw and processed solid state NMR spectra of (PDEA)PbI4 and (PDEA)I2, comprising 207Pb, 207Pb->1H HETCOR. NMR data is given in the JCAMP-DX 6.0 format including acquisition and processing parameters. The TopSpin software is recommended as this was used to record the NMR data.</li> <li>2e-h GIWAXS images in *.tiff format</li> </ul> </li> <li>Figure 3.zip: <ul> <li>3a and 3c (UV-Vis absorption spectra) in *.csv format</li> <li>3b and 3d (PL emission) in *.xlsx data</li> </ul> </li> <li>Figure 4.zip: <ul> <li>Transient absorption spectroscopy data in *.xlsx format</li> </ul> </li> <li>Figure 5.zip: <ul> <li>5a-f (XRD patterns) in *.csv data</li> </ul> </li> </ul> <ul> <li>Figure S2.zip: <ul> <li>S2a-b (UV-Vis spectra) in *.csv data</li> <li>S2c-d (XRD patterns) in *.csv data</li> </ul> </li> <li>Figure S3.zip: <ul> <li>GIWAXS images in *.tiff format</li> </ul> </li> <li>Figure S4.zip: <ul> <li>S4 Raw and processed solid state NMR spectra of 1H->13C cross polarisation spectra. NMR data is given in the JCAMP-DX 6.0 format including acquisition and processing parameters. The TopSpin software is recommended as this was used to record the NMR data.</li> </ul> </li> <li>Figure S5-S6.zip: <ul> <li>Raw and processed solution NMR spectra of (PDEA)I2 and (PDEA)Br2 in deuterated DMSO, comprising 1H and 13C 1D and 2D HSQC/HMBC spectra. NMR data is given in the JCAMP-DX 6.0 format including acquisition and processing parameters. The TopSpin software is recommended as this was used to record the NMR data.</li> </ul> </li> <li>Figure S7.zip: <ul> <li>PL emission data in *.xlsx format</li> </ul> </li> <li>Figure S8.zip: <ul> <li>Transient absorption spectroscopy data in *.xlsx format</li> </ul> </li> <li>Figure S9.zip: <ul> <li>S9a-f optical absorption data in *.csv format</li> </ul> </li> <li>Figure S10.zip: <ul> <li>PL emission data in *.xlsx format</li> </ul> </li> <li>Figure S11.zip: <ul> <li>*.png image of contact angle measurements</li> </ul> </li> </ul>
Nonlinear THz Control of the Lead Halide Perovskite Lattice - Experimental data
<p>Experimental data for the paper "<strong>Nonlinear THz Control of the Lead Halide Perovskite Lattice</strong>", published with open-access in <em>Science Advances</em> under <a href="https://doi.org/10.1126/sciadv.adg3856">https://doi.org/10.1126/sciadv.adg3856</a></p> <p>The data was measured at the Department of Physical Chemistry, Fritz Haber Institute of the Max Planck Society in Berlin.</p> <p>Contents:</p> <ul> <li>THz E-field data from Fig. 1</li> <li>THz-induced Kerr effect time domain data, fluence dependence, azimuthal angle dependence, and corresponding THz fields for MAPbBr3 and CsPbBr3 at room temperature from Fig. 2.</li> <li>THz-induced Kerr effect time domain data for MAPbBr3 single crystals and thin films for room temperature, 180K and 80K from Fig. 3.</li> <li>THz-induced Kerr effect experimental data and simulated Kerr signals from Fig. 4.</li> <li>THz-induced Kerr effect time domain data for MAPbBr3 single crystal at different THz fluences from Fig. 5a.</li> </ul> <p>Raw data and data of the Supplementary Materials (SM) will be provided upon request. Please contact Maximilian Frenzel (frenzel@fhi-berlin.mpg.de) and Sebastian F. Maehrlein (maehrlein@fhi-berlin.mpg.de) for such a request or for general questions.</p>
Dynamic Nuclear Polarization of Inorganic Halide Perovskites
<p>NMR, EPR, XRD datasets and SEM image for the research article titled "Dynamic Nuclear Polarization of Inorganic Halide Perovskites". For further details see the readme.txt file.</p>
Data and code for "Phase transitions in inorganic halide perovskites from machine learning potentials: The impact of size, rate, and the underlying exchange-correlation functional"
<p>This record contains databases with data from density functional theory calculations used for training a series of neuroevolution potentials (NEPs), which are also included here. Information is also included for how to access the databases and run the NEP models.</p> <p><strong>Databases</strong><br> The <code>*.db</code> files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see <a href="https://wiki.fysik.dtu.dk/ase/tutorials/tut06_database/database.html">here</a> for more information. The <code>demo-database-access.py</code> script illustrates the most basic access.</p> <p><strong>Models</strong><br> The neuroevolution potential (NEP) models described in the publication can be found in the <code>nep-*.txt</code> files. They can be used in conjunction with the <a href="https://gpumd.org">GPUMD package</a>. The <a href="https://calorine.materialsmodeling.org">calorine package</a> provides a Python interface to GPUMD.</p> <p><strong>Primitive structures</strong><br> Several primitive structures in extended xyz format can be found in the <code>*.xyz</code> files. These structures have been relaxed using the NEP models included here. The <code>demo-for-using-structures-and-models.py</code> script illustrates how to access the structures and models.</p>
2D Halide Perovskite (PEA2PbBr4, PEA2PbI4) CL and EDX dataset
<p>1) Dataset of hyperspectral cathodoluminescence (CL) maps for three samples: PEA2PbBr4, PEA2PbI4 and lateral heterostructures PEA2PbBr4-I4.</p><p>Hyperspectral data is stored in the <a href="http://hyperspy.org/hyperspy-doc/current/user_guide/io.html#hspy-format">"hspy"</a> HyperSpy HDF5 specification, and can be loaded and analysed using Python (see <a href="http://hyperspy.org/hyperspy-doc/current/index.html">HyperSpy documentation</a>). Each hspy file contains comprehensive measurement metadata accessible in the "original_metadata" attribute in Python.</p><p>2) Dataset of hyperspectral energy-dispersive X-ray (EDX) spectroscopy for PEA2PbBr4-I4. Also in "hspy" format.</p><p> </p>
QCxMS prediction of alkyl halides comparison of GFN1-xTB and GFN2-xTB
<p>Exported Galaxy history containing spectral matching results to compare QCxMS predictions of alkyl halides using GFN1-xTB and GFN2-xTB against their high resolution experimental spectra.</p>
Dataset of "Hysteresis, impedance and transients effects in halide perovskite solar cells and memory devices analysis by neuron-style models"
<p>This dataset supports the article published<em> </em>in the Advanced Energy Materials:</p> <p>"Hysteresis, impedance and transients effects in halide perovskite solar cells and memory devices analysis by neuron-style models"</p> <p> </p> <p>Raw data for the article "Hysteresis, impedance and transients effects in halide perovskite solar cells and memory devices analysis by neuron-style models". For further details see the readme.txt file.</p>
Dataset for Main Text and SI - Squeezing the threshold of metal-halide perovskite micro-crystal lasers grown by solution epitaxy by Shuyu Zhou et al.
<p>All data published in </p> <p><strong><span>Squeezing the threshold of metal-halide perovskite micro-crystal lasers grown by solution epitaxy</span></strong></p> <p><strong><span> by </span></strong><em><span>Shuyu Zhou, Viktor Rehm, Hany A. Afify, Yufei Han, Jędrzej Korczak, Andrzej Szczerbakow, Tomasz Story, Zijian Peng, Albert These, Anastasia Barabash, Andres Osvet, Christoph J. Brabec, Klaus Götz, Tobias Unruh, Felix Hilpert, Olaf Brummel, Jörg Libuda, Wolfgang Heiss</span></em></p> <p><em><span>are summarized in this rar file. </span></em></p>
Data used in article 'Tuning Charge Carrier Dynamics and Surface Passivation in Organolead Halide Perovskites with Capping Ligands and Metal Oxide Interfaces'
<p>Data underlying the article 'Tuning Charge Carrier Dynamics and Surface Passivation in Organolead Halide Perovskites with Capping Ligands and Metal Oxide Interfaces' published in Advanced Optical Materials.</p>
Dataset for: Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites
<p>This archive contains the in plane and out of plane Young's moduli (complete with respective VASP in and outputs) for 154 n=1 and 30 n>1 2D hybrid organic and inorganic perovskites. The data was used in the publication "Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites".</p> <p>Computational settings for the calculations were:</p> <p>Perdew-Burke-Ernzerhof (PBE) exchange-correlation with Tkatchenko-Scheffler (TS) van der Waals (vdW) corrections<br>Projector augmented-wave (PAW) method for the description of interactions between core and valence electrons.<br>A plane wave cutoff energy of 520 eV<br>A Γ-centered Monkhorst-Pack k-point mesh with a grid spacing of 2π × 0.040 Å−1 <br>Geometry optimizations were performed until energy and residual forces fell below 10−6 eV and 0.001 eV/ Å, respectively. <br><br></p>
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset
<p>This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for ionization energies) results discussed in the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes.</p> <p>In each archive file there is a README explaining how to use the bundled scripts to process the data.</p>
Metal halide thermoelectrics: prediction of high-performance CsCu2I3
<p>Optimized crystal structures of CsCu<sub>2</sub>I<sub>3</sub> (<em>Cmcm</em> and <em>Amm</em>2); force constant sets of <em>Amm</em>2 structure; and raw AMSET input/output files.</p>
Data and code for "Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr3 and MAPbI3"
<p>This record contains a neuroevolution potential (NEP) model (<code>nep-MAPI-SCAN.txt</code> ) for MAPbI3 used in the linked publication. The model can be used in conjunction with the <a href="https://gpumd.org">GPUMD package</a>. The <a href="https://calorine.materialsmodeling.org">calorine package</a> provides a Python interface to GPUMD.<br> Several primitive structures in extended xyz format can be found in the <code>*.xyz</code> files. These structures have been relaxed using the NEP model included here. The <code>demo-for-using-structures-and-model.py</code> script illustrates how to access the structures and model.</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)
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.