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97 results for “boron”

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zenodo48/100

Data from: "Damage deflection and subsequent damage diffusion in carbon-boron fibre hybrid composites under longitudinal compression"

<p>The datset contains raw data used for the work presented in the journal paper "Damage deflection and subsequent damage diffusion in carbon-boron fibre hybrid composites under longitudinal compression".<br>Specifically, it contains machine recorded data and video recordings (either SEM or with optical microscope) of the compression tests on small scale single edge notched specimens made of IM7/8552 (carbon/epoxy) and HyBor 52 FPI (carbon-boron fibre hybrid composite). It also contains specimens pictures taken during and after the tests (including SEM and optical micrographs).</p> <p>For more details, please refer to the full paper.</p>

opencc-by-4.0Jul 2024View details →
zenodo48/100

Growth of hexagonal boron nitride from molten nickel solutions: a reactive molecular dynamics study

<p>Authors: Amin Ahmadisharaf and Jeffrey Comer</p> <p><br>Publication: Amin Ahmadisharaf, Bin Liu, James H. Edgar, and Jeffrey Comer (2025) Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study. ACS Applied Materials &amp; Interfaces. <a href="https://doi.org/10.1021/acsami.4c16991">doi.org/10.1021/acsami.4c16991</a></p> <p>Funding: Department of Energy Office of Science, grant DE-SC0021264, <a>https://pamspublic.science.energy.gov/WebPAMSExternal/Interface/Common/ViewPublicAbstract.aspx?rv=5e6ffff5-0daa-47e8-a3d0-20f594b7bfb8&amp;rtc=24&amp;PRoleId=10</a></p> <p>**************************************</p> <p>This data set for the manuscript entitled "Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study" includes all files needed to run and analyze the simulations described in the this manuscript in the molecular dynamics software LAMMPS, as well as the output of the simulations. The files are organized into directories corresponding to the figures of the main text. They include force field parameter files (in ReaxFF format), LAMMPS configuration files (*.in), ReaxFF control files (*.control), LAMMPS log files (*.log), and LAMMPS output including restart files (in binary LAMMPS format) and trajectories in dcd format (downsampled to 12.5 or 25 ps per frame) and also PDB and PSF files are useful for visualization with VMD. Analysis is performed by python and shell scripts (Bash-compatible) that call VMD Tcl scripts or python scripts. These scripts and their output are also included.</p> <p>The species analysis is performed by the VMD Tcl script "Figure3/analysis/count_hBN_species_NNB_BN.tcl" using the parameters given in "Figure3/analysis/doCount.sh".</p> <p>The directory contents are as follows.</p> <p>--------------------------------------------------------------<br>Figure-1: Parallel tempering simulations of the boron-nickel system and calculation of the boron concentration along the z-dimension of the nickel slab.</p> <p>The analysis of the boron concentration profile is performed by the VMD Tcl scripts calcRatioZRef.tcl and calcConcZRef.tcl using the parameters given in "Figure1/analysis/step3_conc_profile.sh". Also, the reorganization of the parallel tempering trajectories into frames at a single temperature is performed by the VMD Tcl script extractReplicaFrames.tcl based on "Figure1/analysis/step1_sort_frames.sh".</p> <p><br>--------------------------------------------------------------<br>Figure-2: Simulation of hBN sheet growth at 1750 K and calculation of largest cluster.</p> <p><br>--------------------------------------------------------------<br>Figure-3: Simulations of different boron-to-nickel ratios at varying nitrogen pressures at 1750 K and the calculation of the largest hBN cluster formed under different scenarios. The suffixes "liu", "long_liu", and "low_liu" correspond to pressures of 100.0, 50.0, and 25.0 atm respectively.</p> <p>The analysis of hBN clusters is performed by the VMD Tcl script "Figure3/analysis/" using the parameters given in "Figure3/analysis/doCount.sh". The related simulations files and outputs for panel A in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-4: Recognition and counting the different boron-nitrogen motifs in the simulation was performed in Figure 2.</p> <p>The related simulations files and outputs for panel B and C in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-5: Simulation of the temperature effect on hBN growth, and recognition and counting of the different boron-nitrogen motifs at 1750, 1800, 1900, 2000, 2200, and 2700 K..&nbsp;</p> <p><br>--------------------------------------------------------------<br>Figure-6: Recognition of existing motifs for nitrogen atoms in the growth path of hBN and calculation of the probabilities of transitions between different motifs across all nitrogen atoms.</p> <p>The related simulations files and outputs for all panels in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-7: Comparing the ReaxFF and ab initio simulations of small B-N motifs(B--N--B and B--N) in a nickel slab and calculation of bond lengths and angle values.</p> <p><br>--------------------------------------------------------------<br>Figure-8: Diffusion simulations of four different systems at 1800 K: nickel with a single B atom, nickel with a single N atom, nickel with a free B-N-B molecule, and nickel with a small hBN sheet and Mean Squared Displacement (MSD) values were calculated and compared to assess the surface mobility of the different particles.</p> <p>&nbsp;</p>

opencc-by-4.0Aug 2024View details →
zenodo48/100

Minimum dataset for "Liquid-activated quantum emission from pristine hexagonal boron nitride for nanofluidic sensing"

<p>Frames and (linked) localization table used to produce Fig. 2 of the manuscript https://www.nature.com/articles/s41563-023-01658-2.</p> <p>Details are given in &#39;README.txt&#39;.</p> <p>The rest of the data is provided with the paper at the publisher website.</p>

opencc-by-4.0Jul 2023View details →
zenodo44/100

Magnetism of Topological Boundary States Induced by Boron Substitution in Graphene Nanoribbons

<p>OPEN DATA related to the research publication:</p> <p>Niklas Friedrich, Pedro Brandimarte, Jingcheng Li, Shohei Saito, Shigehiro Yamaguchi, Iago Pozo, Diego Pe&ntilde;a, Thomas Frederiksen, Aran Garcia-Lekue, Daniel S&aacute;nchez-Portal, and Jos&eacute; Ignacio Pascual, <em>Magnetism of Topological Boundary States Induced by Boron Substitution in Graphene Nanoribbons</em>, Phys. Rev. Lett. <strong>125</strong>, 146801 (2020) [arXiv:2004.10280]</p> <p>Abstract: Graphene nanoribbons (GNRs), low-dimensional platforms for carbon-based electronics, show the promising perspective to also incorporate spin polarization in their conjugated electron system. However, magnetism in GNRs is generally associated with localized states around zigzag edges, difficult to fabricate and with high reactivity. Here we demonstrate that magnetism can also be induced away from physical GNR zigzag edges through atomically precise engineering topological defects in its interior. A pair of substitutional boron atoms inserted in the carbon backbone breaks the conjugation of their topological bands and builds two spin-polarized boundary states around them. The spin state was detected in electrical transport measurements through boron-substituted GNRs suspended between the tip and the sample of a scanning tunneling microscope. First-principle simulations find that boron pairs induce a spin 1, which is modified by tuning the spacing between pairs. Our results demonstrate a route to embed spin chains in GNRs, turning them into basic elements of spintronic devices.</p>

opencc-by-4.0Dec 2019View details →
zenodo44/100

Dataset for "Tuning the thermoelectric properties of boron-doped silicon nanowires integrated in a micro-harvester"

<p>Dataset including all data used for the elaboration of the work &quot;Tuning the thermoelectric properties of boron-doped silicon nanowires integrated in a micro-harvester&quot; published in Advanced Materials Technologies, 2022</p> <p><a href="https://doi.org/10.1002/admt.202101715">https://doi.org/10.1002/admt.202101715</a></p> <p>The files includes:</p> <p>&middot; INDIVIDUAL NW data:</p> <p>&nbsp;- I-V data of each NW at different temperatures</p> <p>&nbsp;- 3w&nbsp;data of each NW at different temperatures<br> &nbsp;- 4 SEM images of the NW, each of them used for assessing one NW parameter<br> &nbsp;&nbsp; &nbsp;- Tip: NW diameter 2<br> &nbsp;&nbsp; &nbsp;- Base: NW diameter 1<br> &nbsp;&nbsp; &nbsp;- Overall: NW length<br> &nbsp;&nbsp; &nbsp;- Tilted view at 45&ordm;: Relative NW heigh over substrate</p> <p>&middot; SEEBECK MEASUREMENT data:</p> <p>&nbsp;- Voc versus applied dT data for each substrate temperature<br> &nbsp;- File containig calibration data for all resistors</p> <p>&middot; TEM data:</p> <p>-TEM images of the studied NWs in .dm3 format.</p> <p>&middot; X-RAY FLUORESCENCE data:</p> <p>- Maps containing one energy spectrum per pixel in .hdf files.</p> <p>&middot; TIP-ENHANCED RAMAN SPECTROSCOPY&nbsp;data:</p> <p>- Maps containing one energy spectrum per pixel in a tabulated .txt file.</p> <p>&middot; POWER HARVESTED data:</p> <p>- IV curves of each microthermocouple connection X-Y upon different substrate temperatures in tabulated separated .txt files</p>

opencc-by-4.0Dec 2021View details →
zenodo44/100

Non-destructive thickness mapping of wafer-scale hexagonal boron nitride down to a monolayer

<p>Raw data associated with the publication &quot;Non-Destructive Thickness Mapping of Wafer-Scale Hexagonal Boron Nitride<br> Down to a Monolayer&quot; published in ACS Applied Materials &amp; Interfaces under the DOI: 10.1021/acsami.8b08609</p>

opencc-by-4.0Jul 2018View details →
zenodo44/100

One-particle and excitonic band structure in cubic Boron Arsenide

<p><strong>Data for &quot;One-particle and excitonic band structure in cubic Boron Arsenide&quot;</strong></p> <p>The two directories are for calculations with (soc) and without (nosoc) SOC. Launching the supplied scripts in either will generate the BSE optics data (with opt.sh) and projected bands/DOS (with spd.sh) respectively.</p> <p>File description ([^1-2]):</p> <ul> <li>&nbsp;init.bas: initial structure definition</li> <li>&nbsp;ctrl.bas: main input file</li> <li>&nbsp;site.bas: structure input</li> <li>&nbsp;basp.bas: basis definition</li> <li>&nbsp;rst.bas: density/restart file</li> <li>&nbsp;sigm.bas: self-energy</li> <li>&nbsp;switches-for-lm: command line switches used across the scripts</li> </ul> <p>--</p> <p>[^1]: https://www.questaal.org/docs/input/inputfile/</p> <p>[^2]: https://www.questaal.org/docs/input/data_format/</p>

opencc-by-4.0May 2023View details →
zenodo44/100

DFT Featurization of 730 Commercially Available Boronic Acids

<p>Dataset of DFT calculated features of 730 commercially available boronic acids.&nbsp;</p> <p>Software, scripts, input data,&nbsp;and workflow:</p> <p>https://github.com/Gademann-UZH/Chemical-Space-Generation</p> <p>Archived version, see</p> <p>DOI: 10.5281/zenodo.7540235</p> <p>Publication, see:</p> <p>Mechanistic Studies and Data Science-Guided Exploration of Bromotetrazine Cross-Coupling<br> Lukas V. Hoff, Gleb A. Chesnokov, Anthony Linden, and Karl Gademann<br> ACS Catalysis 2022 12 (15), 9226-9237<br> DOI: 10.1021/acscatal.2c01813&nbsp;</p> <p>&nbsp;</p> <p>V1.1: Corrected calculations for &nbsp;OB(O)C1=CC=C(C=C1)C(=C(/C1=CC=CC=C1)C1=CC=C(C=C1)B(O)O)\C1=CC=CC=C1 and for&nbsp;OB(O)C1=CC(F)=C(OCCCN2CCOCC2)C=C1.</p>

opencc-by-4.0Jan 2023View details →
zenodo44/100

Boron-, carbon-, and silicon-bridged 1,12-dihydroxy-perylene bisimides with tuned structural and optical properties

<p>Additional data to report&nbsp;<a href="https://doi.org/10.1039/D3CC03704E">https://doi.org/10.1039/D3QO01389H</a></p> <p>Establishing suitable design strategies to tailor the functional properties of perylene bisimide (PBI) dyes are critical for their successful application in various devices. Herein, we report a new synthetic strategy to tune their structural and fluorescence properties by employing 1,12-bay-substitution pattern that has been seldomly investigated in the past. Central to the strategy is the use of 1,12-dihydroxy-PBI as a starting compound and the subsequent bridging of these hydroxy bay-functional groups with either a boron, carbon or silicon atom resulting in derivatives with rigidified perylene core. This is followed by a detailed exploration of synthetic possibilities to functionalize the unsubstituted 6,7-positions at the opposite bay area to achieve novel perylene dyes with excellent structural and optical properties. The fluorescence color could be tuned from green to dark-orange while retaining the almost unity fluorescence quantum yield in solution. Moreover, a strong fluorescence with quantum yields as high as 40% has been observed for powders, which clearly illustrates the potential of the presented structural design to obtain new solid-state emitters.</p>

opencc-by-4.0Sep 2023View details →
zenodo40/100

Deep-potential enabled multiscale simulation of gallium nitride devices on boron arsenide cooling substrates

<p>The data of paper "Deep-potential enabled multiscale simulation of gallium nitride devices on boron arsenide cooling substrates"<br>1. The BAs file include lammps input file of EMD, BAs model file and NNP model. One can use follw command to perform simulation.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lmp -in in.thermal<br>&nbsp; &nbsp;Besides, the &nbsp;ShengBTE results from 3-phonon and 4-phono are included in ShengBTE file.<br>2. The GaN file include lammps input file of EMD, GaN model file and NNP model. One can use follw command to perform simulation.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lmp -in in.thermal<br>&nbsp; &nbsp;Besides, the &nbsp;ShengBTE results from 4-phonon are included in ShengBTE file.<br>3. The BAs-GaN file include lammps input file of NEMD, heterostructure model file and NNP model. One can use follw command to perform simulation.<br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lmp -in in.thermal<br>4. The active learning framework that includes the initial file, running file, machine configuration file and other input files.It is worht to note that the &nbsp;machine &nbsp; &nbsp; &nbsp;configuration file may not normally work, duo to different cluster environment.&nbsp;</p> <p>5. The FEM file contains python scripts for building finite element models.</p>

opencc-by-4.0Dec 2023View details →
zenodo40/100

Selective recovery of boron, cobalt, gallium and germanium from seawater solar saltworks brines using N-methylglucamine sorbents: Column operation performance

<p>The European Union (EU) identified a list of Critical Raw Materials (CRMs) crucial for its economy, aiming to&nbsp;find alternative sources. Seawater is a promising option as it contains almost all elements, although most at low&nbsp;concentrations. However, to the present, the CRMs' recovery from seawater is technically and economically&nbsp;unfeasible. Other alternatives to implement sea mining might be preferred, such as reverse osmosis brines or&nbsp;saltworks bitterns (after sodium chloride crystallisation). The CRMs' extraction in a selective way can be achieved&nbsp;using highly selective recovery processes, such as chelating sorbents. This study focuses on extracting Trace&nbsp;Elements (TEs) from solar saltworks brines, including boron, cobalt, gallium and germanium, using commercial&nbsp;N-methylglucamine sorbents (S108, CRB03, CRB05). The application of these sorbents has shown potential for&nbsp;boron recovery, but their selectivity for cobalt, gallium, and germanium requires further investigation. This&nbsp;research aims to assess these sorbents' kinetics and column mode performance for TEs recovery from synthetic&nbsp;bitterns. Boron and germanium were rapidly sorbed, reaching equilibrium (&gt;90 %) within 1 h, except for S108,&nbsp;which took 2 h. In column mode, 20&ndash;25 pore volumes of bittern were treated to remove boron and germanium,&nbsp;but competition from other elements reduced treatment capacity. An acidic elution (1 M hydrochloric acid) allowed to elute them (&gt;90 %), reaching concentration factors for germanium and boron of 35 and 11,&nbsp;respectively, while cobalt and gallium had less affinity for the sorbents. In addition, the experiments performed&nbsp;were fitted by a mass transfer model to determine the equilibrium constants and selectivities. Therefore, bittern&nbsp;mining has been proven as a secondary/alternative source to obtain CRMs, which can lead the EU to a position in&nbsp;which its dependence on other countries to obtain these raw materials would be decreased.</p>

opencc-by-4.0Mar 2024View details →
zenodo40/100

Supporting data for "Benchmarking the integration of hexagonal boron nitride crystals and thin films into graphene-based van der Waals heterostructures"

<p>Dataset for the publication "Benchmarking the integration of hexagonal boron nitride crystals and thin films into&nbsp;graphene-based van der Waals heterostructures"</p>

opencc-by-4.0Sep 2024View details →
zenodo40/100

Boron-Doped-HPHT-Diamond CL Dataset

<p>Cathodoluminescence datasets and analysis notebooks accompanying the following publication:</p> <p>https://doi.org/10.1016/j.carbon.2022.01.030</p> <p>The analysis files rely on the development hyperspy version at the time of release (1.6.1). If compatibility issues arise with newer versions, please ask the curator of this repository for an update of the analysis notebooks.</p>

opencc-by-4.0Mar 2022View details →
zenodo40/100

(DATASET) Functionalized boron–nitride nanotubes: First-principles calculations.

<p>Boron nitride nanotubes (BNNTs), a type of nanomaterial that was first made in 1995, have gained attention in the last two and a half decades, having been characterized as promising inorganic nanoparticles for the application and development of devices in nanomedicine (such as drug delivery systems), and chemical sensors, among other applications. With the use of density functional theory (DFT) calculations, we study the effect of functionalizing the surface of a BNNT with hydroxyl (-OH) and carboxyl (-COOH) organic groups at the N and B sites. The results indicate that the -OH radical remains adsorbed in the B site whereas it is detached from the surface when added to the N site. Very differently, the -COOH remains attached for both adsorption sites. Both functionalizations induced a magnetic moment, produced spin-polarized electronic bands, created flat impurity-like bands, decreased the band gaps, and modified the electron density of the nanotubes. All these changes can be used to control and modify the interaction of BNNTs with other molecules of interest like drugs, heavy metals, and greenhouse gasses, among other substances.</p>

opencc-by-4.0Jul 2022View details →
zenodo40/100

Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride

<p>Data from the article of S. Roux, C. Fournier, K. Watanabe, T. Taniguchi, J.-P. Hermier, J. Barjon, A. Delteil,<br> &quot;Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride&quot;,&nbsp;<a href="https://doi.org/10.1063/5.0126357">Appl. Phys. Lett.&nbsp;<strong>121</strong>, 184002&nbsp;(2022)</a></p> <p>[<a href="https://arxiv.org/abs/2210.05028">arXiv</a>:2210.05028]</p>

opencc-by-4.0Oct 2022View details →
zenodo40/100

Dataset for What are key factors for detection of peptides using mass spec-trometry on boron-doped diamond surfaces?

<p>The data set to paper:&nbsp;</p> <p>What are key factors for detection of peptides using mass spec-trometry on boron-doped diamond surfaces?</p> <p>Juvissan Aguedo1, Marian Vojs2, Martin Vr&scaron;ka2, Marek Nemcovic3, Zuzana Pakanova3, Katerina Aubrechtova Dragounova4, Oleksandr Romanyuk4, Alexander Kromka4, Marian Varga5, Michal Hatala6, Mari&aacute;n Marton2 and Jan Tkac1,*</p> <p>1 Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia<br>2 Institute of Electronics and Photonics, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology, Bratislava, Slovakia<br>3 Centre of Excellence for Glycomic, Slovak Academy of Sciences, Bratislava, Slovakia<br>4 Institute of Physics, Czech Academy of Sciences, Prague 6, Czech Republic<br>5 Institute of Electrical Engineering, Slovak Academy of Sciences, Bratislava, Slovakia<br>6 Department of Graphic Arts Technology and Applied Photochemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, Bratislava, Slovakia</p> <p>* corresponding author: jan.tkac@savba.sk</p> <p>Data manager: Krist&yacute;na Dost&aacute;lov&aacute;: dostalovak@fzu.cz</p> <p>Date of data collection: 1. 5. 2023 - 31. 5. 2024</p> <p>All the data shown in the pictures are provided with a described sample in X-Y or X-Y-Z format.<br>The respective figure to which the data belong is always provided in high resolution.<br>The data are in the following formats:&nbsp;<br>Scheme 1: pdf<br>Figure 1: pdf<br>Figure 2: pdf, csv<br>Figure 3: pdf<br>Figure 4: pdf, csv<br>Figure 5: pdf<br>Figure 6: pdf, csv<br>Figure 7: pdf, csv<br>Figure 8: pdf, csv<br>Figure 9: pdf, csv<br><br></p> <p>The comma separated values file (csv) always contain the description of the columns in the first row. In case of composed image the name of the file corresponds to the corresponding figure.</p> <p>Data acquistion and processing is provided in the Experimental part in the publication: DOI: 10.3390/nano14151241</p>

opencc-by-4.0Jul 2024View details →
zenodo40/100

A dataset on "Coating of self-sensing AFM cantilevers with boron-doped nanocrystalline diamond films at low temperatures"

<p>The data set to paper:&nbsp;</p> <p>Coating of self-sensing AFM cantilevers with boron-doped nanocrystalline diamond at low temperatures</p> <p>&Scaron;těp&aacute;n Potock&yacute;1*, Jaroslav Kuliče1k, Egor Ukraintsev1, Ondřej Novotn&yacute;2, Alexander Kromka3, and Bohuslav Rezek1</p> <p>1 Faculty of Electrical Engineering, Czech Technical University in Prague, Technick&aacute; 2, 16627 Prague, Czech Republic<br>2 NenoVision s.r.o., Purkyňova 649, 61200 Brno, Czech Republic&nbsp;<br>3 Institute of Physics, Czech Academy of Sciences, Prague 6, Czech Republic<br>*corresponding author: potocky@fel.cvut.cz</p> <p>Data manager: Krist&yacute;na Dost&aacute;lov&aacute;: dostalovak@fzu.cz</p> <p>Date of data collection: 1. 10. 2023 - 31. 3. 2024</p> <p>All the data showed in the pictures are provided in X-Y format with described sample. Always, the respective figure to which the data belong is provided in high resolution.&nbsp;<br>The data are in the following formats:&nbsp;<br>Figure 1: pdf<br>Figure 2: pdf<br>Figure 3: pdf, csv<br>Figure 4: pdf, csv, gwy<br>Figure 5: pdf, gwy<br>Figure S1: pdf<br>Figure S2: pdf</p> <p>The comma separated values file (csv) always contain the description of the columns in the first row. Gwy correspond to free Gwyddion SPM data analysis software (gwyddion.net). In case of composed image the name of the file corresponds to the corresponding figure.</p> <p>Data acquistion and processing is provided in the Experimental part in the publication: DOI:10.1002/pssa.202400553.</p>

opencc-by-4.0Jul 2024View details →
zenodo40/100

Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

<p><strong>Abstract</strong></p> <p>Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS2) for small twist angles towards the R_h^M (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R_h^M (0&deg;) and lowest-energy H_h^h (60&deg;) configurations. When approaching R_h^M stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite-spin-occupied K and K&rsquo; valleys. Small twist angles towards the H_h^h configuration (60&deg;) generate H_h^h and H_h^X stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moir&eacute; cell, which opens a gap between the two top-valence bands, which become flat already for relatively small moir&eacute; cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS<sub>2</sub>.</p> <p>The data set published in this repository was used to create the preprint published at <strong>https://doi.org/10.26434/chemrxiv-2023-rx2fz</strong>.</p> <p><strong>Content of repository</strong></p> <ul> <li>&quot;ReaxFF_structure_optimization.zip&quot;: contains the inputs and outputs for all structure optimizations for ML, BL, and tBL systems using the Reax force field, performed using LAMMPS.</li> <li>&quot; bilayer_verification_ReaxFF_with_DFT.zip&quot;: contains the inputs and outputs for verifying the results of the Reax force field by running DFT geometry optimization and total energy calculations in FHI-aims for the high-symmetry bilayer stackings.</li> <li>&quot;QATK_band_structures_and_eff_mass.zip&quot;: contains the inputs and outputs of all calculations done via QuantumATK (QATK), including calculations for ML, BL, and tBL systems on DFT and DFTB level of theory.</li> <li>&quot;TB_fit.zip&quot;: contains the Python scripts and input data (DFTB band structure) used to fit the TB Hamiltonians as described in the Methods section and shown in the Supplementary Material.</li> <li>&quot;effective_masses_from_bands.zip&quot;: contains the extraction of the effective hole masses from the bands calculated at the DFTB level of theory in QATK.</li> </ul>

opencc-by-4.0Mar 2023View details →
zenodo40/100

(DATA) Möbius boron-nitride nanobelts interacting with heavy metal nanoclusters

<p>Molecular dynamics movies of systems BNNB+Cd1DL, BNNB+Ni1DZ, BNNB+Pb2D, MBNNB+Cd1DL, MBNNB+Ni2D and MBNNB+Pb2D.</p> <p>Spinning structures with the topological information for each system.</p> <p>Vibrational spectrum for optimized complexes.</p>

opencc-by-4.0Feb 2023View details →
zenodo36/100

Tungsten Trioxide adsorbed on hexagonal boron nitride in acidic electrolyte

<p>Dynamic behaviour of &nbsp;((WO)<sub>3</sub>)<sub>3&nbsp;</sub>clusters on hexagonal boron nitride (h-BN)&nbsp;after almost complete fill-up of pores.&nbsp;Electrochemical Scanning Tunneling microscopy images taken with tungsten tips in 0.1M H<sub>2</sub>SO<sub>4.&nbsp;</sub></p>

opencc-by-4.0Dec 2020View details →

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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.

allen-brain-atlas
neuroscienceopenDocumentation, web resources, and API references are available online.
Last verified 2026-04-30Open record

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.

abode-home-cage
behavioral-neuroscienceopenThe DataShare record exposes download links for annotations, documentation, license text, and the zipped per-snippet data directory.
Last verified 2026-04-30Open record

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.

dandi-nwb
electrophysiologyopenPublished Dandiset metadata and archive endpoints are available through the production DANDI API.
Last verified 2026-04-30Open record

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.

ibl
behavioral-neuroscienceopenPublic sessions can be searched and loaded from the IBL public data server through ONE.
Last verified 2026-04-29Open record

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.

openneuro
neuroscienceopenPublished datasets are available on demand over the internet.
Last verified 2026-04-29Open record