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669 results for “ATOM”
X-ray absorption data and microscopic images of "Atomically dispersed iron(3+) sites catalyze efficient CO2 electroreduction to CO"
<p>XANES and EXAFS data (Figure 1F-H, Figure 3A-B, Figure S2F-H, Figure S3H-I, Figure S10A-B, Figure S11A-B,E-F, Figure S12A, Figure S14D-E)</p> <p>Microscopic images (Figure 1A-D, Figure S2B,D, Figure S4A-B,D-E, Figure S9A-C,E Figure S13A-D)</p> <p>of the research paper 'Atomically dispersed iron(3+) sites catalyze efficient CO2 electroreduction to CO'.</p>
3D nanostructural characterisation of grain boundaries in atom probe data utilising machine learning techniques
<p>This repository contains supplementary data to the simulations in our paper</p> <p>"3D nanostructural characterisation of grain boundaries in atom probe data utilising machine learning techniques"</p> <p><strong>APTTipCarvingExecutable.tar.gz</strong><br> Contains the production state of the tip synthesis tool source code and compilation</p> <p><strong>TAPSimExecutable.tar.gz</strong><br> Contains the production state of the TAPSim simulation tool source code and compilation</p> <p><strong>scripts.zip</strong><br> Contains tiny shell scripts we used to execute the simulations</p> <p><strong>Two production simulations were performed.</strong><br> Both use the same tip bicrystal geometry but different orientations:<br> <strong>SimID.31054 is the one we discuss in the paper, it has the experimentally measured orientations</strong><br> SimID.31053 is an exemplary simulation with two different crystal orientations</p> <p><strong>For both SimID results five TAR archives exist:</strong><br> TAPSimDetectorHits* contains the main result, the simulated detector hit positionsBiCarving*<br> TAPSimTrajectories* contains all ion trajectories<br> TAPSimInput* contains supplementary results of the TAPSim field evaporation simulation<br> BiCarving* contains the settings and results of the synthesis, the XML file inside the archive details the orientations<br> Meshgen* contains the results of the meshing process prior to the TAPSim simulation</p> <p> </p>
Path-Sensitive Atomic Commit: Local Coordination Avoidance for Distributed Transactions Evaluation Data
<p>Evaluation Data accompanying the paper titled:</p> <p>Path-Sensitive Atomic Commit: Local Coordination Avoidance for Distributed Transactions</p>
Data from "Quantitative determination of atomic buckling of silicene by atomic force microscopy"
<p>Data From the publication "Quantitative determination of atomic buckling of silicene by atomic force microscopy"</p>
Molecular dynamics simulation input files: Dynamics of amphiphilic poly($\varepsilon$-caprolactone) micelles with doxorubicin and transition temperature predictions using all-atom molecular dynamics simulation
<p>The files uploaded contain the input files for simulations:<br><br>1) P10_Solv: Input files for drug-free micelles.<br>2) Micelle_Solv: Input files for drug-loaded micelles.</p>
An evolved artificial radical cyclase enables the construction of bicyclic terpenoid scaffolds via an H-atom transfer pathway
<p>Data underlying the figures/tables of the publication "An evolved artificial radical cyclase enables the construction of bicyclic terpenoid scaffolds via an H-atom transfer pathway" <em>Nat. Chem.</em> (2024). https://doi.org/10.1038/s41557-024-01562-5</p>
HERFD-XANES and vtc-XES data acquired during CO2RR conditions for Ni single atom catalysts
<p>HERFD-XANES and vtc-XES data (.h5 files) relative to the pubblication: "Unveiling the Adsorbate Configurations in Ni Single Atom Catalysts during CO2 Electrocatalytic reduction using Operando XAS, XES and Machine Learning".</p>
Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1$_0$ FeNi."
<p>Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1$_0$ FeNi", published in npj Comput. Mater. <strong>10</strong> 272 (2024).</p> <p>Version 2 contains additional results relating to Ni-rich systems.</p> <p>Version 3 contains data relating to vibrational considerations for the A1-L1$_0$ transition in equiatomic FeNi.</p> <p>Version 4 contains date pertaining to the Curie temperatures of the disordered, partially ordered, and fully ordered alloys considered in this work.</p>
Computed data for the paper "Deciphering Faujasite Zeolite Dealumination at the Atomic Scale" by Z. Wang, T. Jarrin, [...], G. Pirngruber, C. Chizallet, A. Lesage, https://doi.org/10.1021/acscatal.4c03036
<p>The presented data correspond to NMR calculations done with the VASP code, for models of zeolite faujasite (bulk and external surfaces, possibly with defects), silica, and amorphous silica-alumina surfaces. For details on the format of the files, see https://www.vasp.at/wiki/index.php/The_VASP_Manual. </p> <p>The date correspond to the following paper: <span><em>ACS Catal.</em></span> <span>2024</span><span>, 14</span><span>, 24</span><span>, 18442–18456,</span> https://doi.org/10.1021/acscatal.4c03036 </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>
Comparison of mass specra obtained with and Atom Probe installed in a TEM (JEOL F 200, designated as SATMET) at Groupe de Physique des Matériaux UMR 6634 (Saint Etienne du Rouvray, France) and in a LEAP 5000 XS
<p>Comparison of mass specra obtained with an Atom Probe installed in a TEM (JEOL F 200, designated as SATMET) at Groupe de Physique des Matériaux UMR 6634 (Saint Etienne du Rouvray, France) and in a LEAP 5000 XS </p> <p>Conditions of analyses</p> <p>Material: Fe-51.4Cr (at%) alloy</p> <p>Temperature of APT analyses: 78K<br>Pulse repetition rate in LEAP 5000 XS: 25 kHz<br>Pulse repetition rate in SATMET: 20 kHz<br>Number of events collected in LEAP 5000 XS: 807 784<br>Number of events collected in SATMET: 472 423</p>
4D STEM acquisition on an atom probe specimen of an ultrafine grain Fe-51.4at% Cr alloy
<p>Material: Fe-51.4at% Cr alloy processed by high pressure torsion </p> <p>Microscope: JEOL F 200<br>Accelration voltage: 200 kV<br>Aperture: 10 µm<br>Camera length: 200 mm<br>Detector size in pixel: 512 x 512<br>Scanned area size in pixel: 250 x 150<br>Scanned area size in nm2: 625 x 375</p>
Reduced atomic models for large-scale computations: Fe XIII near-infrared lines
<p>The tar file contains two directories. One contains the CHIANTI v.8-11 format main files<br>produced relative to a 33 merged states Fe XIII model.</p> <p>The other contains CHIANTI and P-CORONA format files for a 55-states Fe XIII model.</p> <p>In both cases the models were built to obtain accurate emissivities of the Fe XIII near-infrared lines withtin the ground configuration. </p> <p><br>The models are described in Del Zanna and Hebbur Dayananda, 2024, submitted to MNRAS.</p> <p>Information on the CHIANTI programs can be found in chianti-vip.com</p> <p>Information on P-CORONA can be found on https://research.iac.es/proyecto/polmag/pages/codes/p-corona.php</p>
Code and Data for Sturm and Silva (2024) A nudge to the truth: atom conservation as a hard constraint in models of atmospheric composition using an uncertainty-weighted correction
<p>This record contains the Julia photochemical model (https://doi.org/10.5281/zenodo.13385541) output in csv format used for training XGBoost in ProjectionConservationRF.py to emulate ozone photochemical formation. Nonphysical predictions that violate conservation of atoms are corrected using a closed-form, constrained least-squares approach that factors in uncertainty and scale using species-level weights. The file ozoneNOx_visualization.py contains an example and visualization for a smaller system, the primary photolytic cycle from which the Leighton relationship can be derived.</p> <p>The corresponding preprint is available here: <a href="https://doi.org/10.48550/arXiv.2408.16109">https://doi.org/10.48550/arXiv.2408.16109</a></p>
Theoretical Design and Synthesis of Metal-Inorganic Frameworks Using Host Atom-Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites
<p><strong>ML_ABN</strong> is a necessary file for training machine learning potentials using VASP. It contains the structural details and energies of the training set. <strong>ML_FFN</strong> is the force field file obtained after training. <strong>Test_DataSet.zip</strong> contains the test set with 900 structures, and <strong>Test_DataSet_Energy.xlsx</strong> stores the energies of these structures after being evaluated by DFT.</p>
Atomic Structure of Amyloid Crystals
<p>3D ED/MicroED data collected on micro-crystals of a fragment of amyloid-beta peptide. The specimen was prepared using the Preassis method (Zhao et. al. Nature Communications 2021) on Quantifoil R2/1 (300 mesh) grid. 3D ED/MicroED data were collected on a 200kV JEOL JEM-2100 LaB<sub>6 </sub>TEM equipped with a Timepix hybrid pixel detector. A Gatan 914 cryo-transfer holder was used to keep the specimen at liquid nitrogen temperature during data collection. The rotation speed of goniometer, exposure time, electron dose rate and camera length were 0.23 degree/s, 0.5 s, 0.1 e<sup>-</sup>/Å<sup>2</sup>/s and 30cm, respectively. The software <em>Instamatic </em>was used for electron diffraction data collection. The rotation range of individual dataset was limited between 40 degree and 50 degree due to beam damage.</p> <p>The data was saved in TIFF, SMV, and DM3 (for REDp processing) format. Information of the individual data collection can be found in the cRED_log file. Input files for PETS processing and XDS processing (automatically generated) are also included.</p> <p> </p>
dataset for "Atomic force microscopy characterization of Polyester Grafted with poly(styrene sulfonate)"
<p>Atomic Force Microscopy (AFM) raw files of polycaprolactone (PCL) and polyethylene terephthalate (PET) non-functionalized and functionalized with poly(sodium 4-styrene sulfonate) (PNaSS) by thermal radical grafting, thermal radical grafting in the presence of redox initiator (Mohr's salt), and UV grafting. </p> <p>https://chemrxiv.org/engage/chemrxiv/article-details/60c75963842e650a5edb49f6</p> <p>DOI: 10.26434/chemrxiv.14687556</p>
Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
<p>Contains input files used to perform the simulations of the article:</p> <p>Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions</p> <p>Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy de Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne and Alexis Grimaud<br> *ChemRxiv*, 2022</p> <p>https://doi.org/ 10.26434/chemrxiv-2022-wjsbs-v2</p> <p>Each folder contains 2 input files for MetalWalls, which is available [here](https://gitlab.com/ampere2/metalwalls). The corresponding systems are the following:</p> <ul> <li>Bulk liquids: <ul> <li>Acetonitrile - water - LiClO4</li> <li>Acetonitrile - water - LiClO4 with cyclooctene</li> <li>Acetonitrile - water - TBAClO4</li> <li>Acetonitrile - water - TBAClO4 with cyclooctene</li> </ul> </li> <li>Liquids in contact with gold electrodes: <ul> <li>Acetonitrile - water - LiClO4</li> <li>Acetonitrile - water - LiClO4 with cyclooctene</li> <li>Acetonitrile - water - TBAClO4</li> <li>Acetonitrile - water - TBAClO4 with cyclooctene</li> </ul> </li> </ul>
Spectral Engineering of Cavity-Protected Polaritons in an Atomic Ensemble with Controlled Disorder
<p>The paradigm of N quantum emitters coupled to a single cavity mode appears in many situations ranging from quantum technologies to polaritonic chemistry. The ideal case of identical emitters is elegantly modeled in terms of symmetric states, and understood in terms of polaritons. In the practically relevant case of an inhomogeneous frequency distribution, this simple picture breaks down and new and surprising features appear. Here we leverage the high degree of control in a strongly coupled cold atom system, where for the first time the ratio between coupling strength and frequency inhomogeneities can be tuned. We directly observe the transition from a disordered regime to a polaritonic one with only two resonances. The latter are much narrower than the frequency distribution, as predicted in the context of ''cavity protection''. We find that the concentration of the photonic weight of the coupled light-matter states is a key parameter for this transition, and demonstrate that a simple parameter based on statistics of transmission count spectra provides a robust experimental proxy for this theoretical quantity. Moreover, we realize a dynamically modulated Tavis-Cumming model to produce a comb of narrow polariton resonances protected from the disorder, with potential applications to quantum networks.</p>
The Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate
<p>It has recently been demonstrated that the addition of zinc can enhance the mechanical strength of tri-calcium silicates (C<sub>3</sub>S) upon hydration, but the structure of the main hydration product of cement, calcium silicate hydrate (C-S-H), in zinc-modified formulations remains unresolved. Here we combine <sup>29</sup>Si DNP enhanced solid-state nuclear magnetic resonance (NMR), density functional theory (DFT) based chemical shift computations and molecular dynamics (MD) modelling to determine the atomic-level structure of zinc-modified C-S-H. The structure contains two main new silicon species (Q<sup>(1,Zn)</sup> and Q<sup>(2p,Zn)</sup>) where zinc substitutes Q<sup>(1)</sup> silicon species in dimers and bridging Q<sup>(2b)</sup> silicon sites, respectively. Structures determined as a function of zinc content show that zinc promotes an increase in the dreierketten mean chain lengths.</p> <p>The uploaded folder contains the pertinent CIF files, DFT files, raw NMR data files, raw XRD data files, and LAMMPS input files.</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.