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669 results for “ATOM”
Photo-triggered hydrogen atom transfer from an iridium hydride complex to unactivated olefins
<p>Data underlying the figures in the publication “Photo-triggered hydrogen atom transfer from an iridium hydride complex to unactivated olefins”, published in <strong><em>Chem. Sci.</em></strong>,<strong> 2020, </strong><strong>11</strong><strong>,</strong> 8582-8594. <a href="https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc01820a#!divAbstract">https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc01820a#!divAbstract</a></p> <p>Table of contents:</p> <p><strong>1. Figure 7</strong>; Excel file containing all raw data of <em>Figure 7</em>.</p> <p>Transient absorption spectrum of a solutions containing <strong>[Cp*Ir(phen)(H)](PF<sub>6</sub>)</strong> (0.5 mM) measured at different conditions (<em>Figure 7a</em> and <em>7b</em>); and absorption spectra of <strong>[Cp*Ir(phen)]<sup>0</sup></strong> (<em>Figure 7c</em>) and of TAA-OMe˙<sup>+</sup> (<em>Figure 7d</em>).</p> <p>Detailed conditions can be found in the publication.</p>
An Ortho-Tetraphenylene-Based «Geländer»-Architecture Consisting Exclusively of 52 sp2 Hybridized C-Atoms
<p>Data underlying the figures in the publication “An Ortho-Tetraphenylene-Based «Geländer»-Architecture Consisting Exclusively of 52 sp2 Hybridized C-Atoms”, published in <em>Chem-Eur. J.</em>, <strong>2021.</strong></p> <p><a href="https://doi.org/10.1002/chem.202101968">https://doi.org/10.1002/chem.202101968</a></p> <p> Table of contents:</p> <p><strong>1. Figure 2</strong>; Zip file containing the .fid files for the NMR of compounds <strong>1</strong> and <strong>2</strong>, and the mesrenova file for <em>Figure 1</em>.</p> <p><strong>2. Figure 4</strong>; Zip file containing the numerical data of the graphs in <em>Figure 4</em>: UV-vis and CD spectra of the two enantiomers (<em>Figure 4a</em> and <em>4b</em>) and comparison of the simulated and the recorded CD spectra of the P-enantiomers (<em>Figure 4c</em> and <em>4d</em>).</p> <p> </p>
Real-space imaging of an anisotropic atomic charge of σ-hole by means of Kelvin probe force microscopy
<p>Data set for the publication with the title 'Real-space imaging of an anisotropic atomic charge of σ-hole by means of Kelvin probe force microscopy'.</p> <p>An anisotropic charge distribution on individual atoms, such as σ-holes, may strongly affect the material and structural properties of systems. However, the spatial resolution of such anisotropic charge distributions on an atom represents a long-standing experimental challenge. In particular, the existence of the σ-hole on halogen atoms has been demonstrated only indirectly through the determination of the crystal structures of organic molecules containing halogens or via theoretical calculations, but its direct experimental visualization has not yet been reported . Here we demonstrate that Kelvin probe force microscopy with a properly functionalized probe can image the anisotropic charge of the σ-hole and of a quadrupolar charge of a carbon monoxide molecule. This achievement opens a new way to characterize biological and chemical systems where anisotropic atomic charges play a decisive role.</p>
Nomad-FAIR North-Remote-Tool Example Dataset Atom Probe Microscopy
<p>Excerpt of a dataset from Huan Zhao, R76-26120-OA<br> https://www.nature.com/articles/s41524-020-00486-1</p>
Boosting Activity and Stability of Metal Single-Atom Catalysts via Regulation of Coordination Number and Local Composition
<p>Optimized geometry coordinates in DFT calculations for the publication "Boosting Activity and Stability of Metal Single-Atom Catalysts via Regulation of Coordination Number and Local Composition".</p> <p> </p>
Atomic-Resolution Structure of the Protein Encoded by Gene V of fd Bacteriophage in Complex with Viral ssDNA Determined by Magic-Angle Spinning Solid-State NMR
<p>F-specific filamentous phages, elongated particles with circular single-stranded DNA encased in a symmetric protein capsid, undergo an intermediate step, where thousands of homodimers of a non-structural protein, gVp, bind to newly synthesized strands of DNA, preventing further DNA replication and preparing the circular genome in an elongated conformation for assembly of a new virion structure at the membrane. While the structure of the free homodimer is known, the ssDNA-bound conformation has yet to be determined. We report an atomic-resolution structure of the gVp monomer bound to ssDNA of fd phage in the nucleoprotein complex elucidated via Magic-Angle Spinning solid-state NMR. The model presents significant conformational changes with respect to the free form. These modifications facilitate the binding mechanism and possibly promote cooperative binding in the assembly of the gVp-ssDNA complex.</p> <p>The raw NMR data used for structure determination are uploaded as original Bruker directories from topspin version 3.5. Processing details are given in the supporting Information of the manuscript. PDB ID is 8ACZ. BMRB accession number is 51391.</p>
Code and Data for "Intrinsic interface adsorption drives selectivity in atomically smooth nanofluidic channels"
<p>Code and data for reproducing the results in "Intrinsic interface adsorption drives selectivity in atomically smooth nanofluidic channels" by P. Helms, A. Poggioli, & D. T. Limmer</p>
Data for "Machine-learning-aided atomic structure identification of interfacial ionic hydrates from AFM images"
<p>Dataset for Neural Network training and testing of paper entitled "Machine-learning-aided atomic structure identification of interfacial ionic hydrates from AFM images" (<a href="https://doi.org/10.1093/nsr/nwac282">https://doi.org/10.1093/nsr/nwac282</a>).</p> <p>Each file contains named-dependent simulated AFM Images at different tip height and corresponding atomic structure file in POSCAR format. (See detailed description in the manuscript <a href="https://doi.org/10.1093/nsr/nwac282">https://doi.org/10.1093/nsr/nwac282</a>)</p> <p> </p>
Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions
<p>Data sets for the manuscript with the title "Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions".</p> <p>For further information read README</p> <p> </p> <p>Code for the MSM construction in the jupyter notebook file.</p> <p>Trajectories of opening and closing in the Trajectories.zip<br> </p> <p> </p>
Single-Atom Catalysis Enabled by High-Energy Metastable Structures
<p>The optimized structures of single atom catalysts on CeO<sub>2</sub> (110) in CIF</p>
Supporting Data for: "Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI$_3$ perovskites"
<p>This dataset contains every training and validation datasets ase well as config YAML files that were used to train the NequIP MLPs in the paper titles as "Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI$_3$ perovskites".</p> <p>Also python scripts for MLP-MD and strain field analysis are supplied.</p>
Understanding the diurnal cycle of midlatitude sporadic E. The role of metal atoms.
<p>We provide the Arecibo dataset and the FORTRAN program used to produce Figure 4, of the paper (MS# 2023JA031336) enitled "Understanding the diurnal variation of midlatitude sporadic E. The role of metal atoms- ", which was submitted for publication in the Journal of Geophysical Research - Space Physics, January 2023.Write to Christos Haldoupis</p> <p> </p>
Understanding the diurnal cycle of midlatitude sporadic E. The role of metal atoms
<p>We provide the Arecibo dataset and the FORTRAN program used to produce Figure 4, of the paper (MS# 2023JA031336) entitled "Understanding the diurnal variation of midlatitude sporadic E. The role of metal atoms- ", which was submitted for publication in the Journal of Geophysical Research - Space Physics.</p>
Understanding the diurnal cycle of midlatitude sporadic E. The role of metal atoms
<p>We provide the Arecibo dataset and the FORTRAN program used to produce Figure 4, of the paper (MS# 2023JA031336) entitled "Understanding the diurnal variation of midlatitude sporadic E. The role of metal atoms- ", which was submitted for publication in the Journal of Geophysical Research - Space Physics.</p>
Understanding the diurnal cycle of midlatitude sporadic E. The role of metal atoms.
<p>Dataset and FORTRAN program used to produce Figure 4, of the paper (MS# 2023JA031336) entitled "Understanding the diurnal variation of midlatitude sporadic E. The role of metal atoms- ", which was submitted for publication in the Journal of Geophysical Research - Space Physics. The data file was provided by Qihou Zhou of Miami University in Ohio and the program by co-author Chris Meek, University of Saskatchewan.</p>
set of SQS models of 128 atomic structure
<p>These are the SQS POSCARS of binary BCC models with diversified concentration of alloying element - appropriate for elastic constants calculations</p>
Probing the topologically trivial nature of end states in antiferromagnetic atomic chains on superconductors
<p>This .zip file includes the Mathematica Notebook used to create all figures of the main text as well as the relevant raw data needed to reproduce the results of the paper.</p>
Dataset for the paper "Oxygen reduction reaction activity in non-precious single atom (M-N/C) catalysts – contribution of metal and carbon/nitrogen framework-based sites", 2023, ACS Catalysis, DOI:10.1021/acscatal.3c00356
<p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>Authors:Mengjun Gong, Asad Mehmood, Basit Ali, Kyung-Wan Nam and Anthony Kucernak</p> <p>Title:Oxygen reduction reaction activity in non-precious single atom (M-N/C) catalysts – contribution of metal and carbon/nitrogen framework-based sites</p> <p>Journal:ACS Catalysis</p> <p>DOI:10.1021/acscatal.3c00356</p> <p>Please cite the above reference if you wish to use this data</p> <p>DOI of data:10.5281/zenodo.7879881</p>
All-atom DOPC + %10 Cholesterol MD Trajectories
<p>Contains 100 trajectories of all-atom MD simulation of a bilayer membrane containing DOPC with %10 cholesterol at 30C. Each NC trajectory file corresponds to 10ns. The force-field used is CHARMM36. A PDB structure file is included.</p>
Dataset from Paper "Simultaneously Incorporating Atomically Dispersed Co-Nx sites with Graphitic Carbon Layer-Wrapped Co9S8 Nanoparticles for Oxygen Reduction in Acidic Electrolyte" DOI: 10.1002/celc.202300110
<table> <tbody> <tr> <td>The data in this spreadsheet was used to produce the figures in the paper</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td>Authors:</td> <td>Jun Wu, Mengjun Gong, Wuyi Zhang, Asad Mehmood, Jinfeng Zhang, Ghulam Ali, Anthony Kucernak</td> </tr> <tr> <td>Title:</td> <td>Simultaneously Incorporating Atomically Dispersed Co-Nx sites with Graphitic Carbon Layer-Wrapped Co9S8 Nanoparticles for Oxygen Reduction in Acidic Electrolyte</td> </tr> <tr> <td>Journal:</td> <td>ChemElectroChem</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td>DOI:</td> <td>10.1002/celc.202300110</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td>Please cite the above reference if you wish to use this data</td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> </tbody> </table>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.