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28 results for “Molecular Electronics”
Rapid structure determination of microcrystalline molecular compounds using electron diffraction (nanoArgovia Project A3EDPI)
<p>The are the data linked to the publication "Rapid structure determination of microcrystalline molecular compounds using electron diffraction", <a href="https://doi.org/10.1002/anie.201811318">10.1002/anie.201811318</a>. Electron Diffraction data collected with an EIGER X 1M detector (DECTRIS Ltd.).</p> <p>Each tar file contains the raw files in HDF5 format, together with the XDS.INP file used for data integration. Images of the respective crystals have '_img_' in their file names. The log files for recording the stage alpha angle are included with the same name and suffix .txt. See publication for details.</p> <p>NB: The meta-data in the HDF5 files have no meaning, please refer to the respective XDS.INP file for respective information.</p> <p>The crystallographic data (CIF-files) have been uploaded to the ICSD (High--throughput Structural Chemistry with Electron Diffraction) and CSD (https://www.ccdc.cam.ac.uk/) respectively:</p> <p>Paracetamol from Grippostad CCDC 1856579<br> electron structure of MBBF4 CCDC 1856580</p> <p>ZSM-5 x227 CSD 1856581</p> <p>ZSM-5 x331 CSD 1856582</p> <p>ZSM-5 x79 CSD 1856583<br> ZSM-5 x811 CSD 1856584</p> <p> </p>
Strong coupling electron-photon dynamics: a real-time investigation of energy redistribution in molecular polaritons - Dataset
<p>Dataset complement to "Strong coupling electron-photon dynamics: a real-time investigation of energy redistribution in molecular polaritons" - includes output and video files obtained using the <a href="https://etprogram.org/">eT program</a>, an open-source electronic (and molecular-polaritonic) structure program.</p> <p>See the paper at <a href="https://doi.org/10.1103/PhysRevResearch.6.033283">https://doi.org/10.1103/PhysRevResearch.6.033283</a></p>
Dataset supporting the paper "Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale 13, 15215 (2021)"
<p>Dataset corresponding to theoretical calculations in the paper "Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale 13, 15215 (2021)". DOI: <a href="https://doi.org/10.1039/D1NR04229G">10.1039/D1NR04229G</a></p> <p>List of files:</p> <p>Several folders corresponding to the figures of the paper. They contain:</p> <ul> <li>CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (<a href="https://jp-minerals.org/vesta/en/">https://jp-minerals.org/vesta/en/</a>).</li> <li>.agr: grace files (<a href="https://plasma-gate.weizmann.ac.il/Grace/">https://plasma-gate.weizmann.ac.il/Grace/</a>).<br> </li> </ul>
◂Fig.15 Scanning electron micrographs (SEM) showing transverse rows of dentition on Dinaride Zospeum and Iberozospeum radulae; (a) Z. pretneri, (NMBE 553290), Gornja Cerovačka pećina, Croatia, transverse rows of teeth on long, slender basal plates (bp), rachidian (r) and lateral teeth (l), arrows indicate medial grooves on mesocones of individual teeth; (b) Z. isselianum, NMBE 553389, Turjeva jama, Slovenia, ibid.; (c) Iberozospeum sp. (RMNH.MOL.234,116), Cueva a Sul, straight transverse rows of small, seemingly bi-cuspid lateral teeth (l) with reduced mesocones on compact basal plates; (d) ibid., close up view of rachidian teeth (r), lateral fang-like teeth (l) and transitional teeth (t); (e) I. vasconicum, (AJC 1848), Cueva Ermita de Sandaili, rachidian teeth (r) flanked by 4-cuspid lateral teeth (l), C. ibazoricum-like in form; (f) Iberozospeum sp. (RMNH. MOL.234108), Cueva la Torcona, lateral teeth showing reduced mesocones (me) flanked by long, fang-like endo- and ectocones (e), rachidian tooth (r) (flipped over in upper righthand corner of image); (g) I. zaldivarae (AJC 1876a), Cueva de Las Paúles, transverse rows of teeth showing varying cusp lengths; (h) ibid., close up view (left to right) of marginal (m) and transitional teeth (t) on short, compact basal plates (bp). — Magnification varies for each perspective, see scale bars; all Figs taken by M. Ruppel, (ret.) Goethe University Frankfurt am Main in Molecular investigation and description of Iberozospeum n. gen., including the description of one new species (Eupulmonata, Ellobioidea, Carychiidae)
◂Fig.15 Scanning electron micrographs (SEM) showing transverse rows of dentition on Dinaride Zospeum and Iberozospeum radulae; (a) Z. pretneri, (NMBE 553290), Gornja Cerovačka pećina, Croatia, transverse rows of teeth on long, slender basal plates (bp), rachidian (r) and lateral teeth (l), arrows indicate medial grooves on mesocones of individual teeth; (b) Z. isselianum, NMBE 553389, Turjeva jama, Slovenia, ibid.; (c) Iberozospeum sp. (RMNH.MOL.234,116), Cueva a Sul, straight transverse rows of small, seemingly bi-cuspid lateral teeth (l) with reduced mesocones on compact basal plates; (d) ibid., close up view of rachidian teeth (r), lateral fang-like teeth (l) and transitional teeth (t); (e) I. vasconicum, (AJC 1848), Cueva Ermita de Sandaili, rachidian teeth (r) flanked by 4-cuspid lateral teeth (l), C. ibazoricum-like in form; (f) Iberozospeum sp. (RMNH. MOL.234108), Cueva la Torcona, lateral teeth showing reduced mesocones (me) flanked by long, fang-like endo- and ectocones (e), rachidian tooth (r) (flipped over in upper righthand corner of image); (g) I. zaldivarae (AJC 1876a), Cueva de Las Paúles, transverse rows of teeth showing varying cusp lengths; (h) ibid., close up view (left to right) of marginal (m) and transitional teeth (t) on short, compact basal plates (bp). — Magnification varies for each perspective, see scale bars; all Figs taken by M. Ruppel, (ret.) Goethe University Frankfurt am Main
◂Fig. 14 Scanning electron micrographs (SEM) showing radular ribbon form, middle adhesive zone (az) and rows of dentition (rd) of Dinaride and Iberian individuals (notation denotes aspects on one Dinaride Zospeum and one Iberozospeum ribbon); (a) Z. exiguum (NMBE 553384), Križna jama, Slovenia (45.7452, 14.4673), long and narrow, tapered anterior end (tae), short adhesive zone (az), bottom furled with narrow obtuse or straight base (nosb); (b) Z. pretneri, (NMBE 553290), Gornja Cerovačka pećina, Croatia (44.2701, 15.8855), ibid., with straight base; (c) I. vasconicum, (AJC 1848), Cueva Ermita de Sandaili (42.9994, -2.4381), moderately long and broad, tapered anterior end (tae), prominent adhesive zone (az), straight base (sb); (d) I. zaldivarae, (AJC 1876), Cueva de Las Paúles (43.1282, -2.7362), ibid.; (e) Iberozospeum sp. (RMNH.MOL. 234,109), Cueva de la Foz, long and broad, ibid; (f) Iberozospeum sp., (RMNH.MOL. 234,144), Cueva de Rales, very long and broad, ibid; (g) Iberozospeum sp., (RMNH.MOL. 234,116), Cueva a Sul, long and broad, ibid; (h) Iberozospeum sp., (RMNH.MOL. 234,108), Cueva de Torcona, very long and broad, ibid. — Magnification varies for each perspective, see scale bars; all Figs imaged by M. Ruppel, (ret.) Goethe University Frankfurt am Main in Molecular investigation and description of Iberozospeum n. gen., including the description of one new species (Eupulmonata, Ellobioidea, Carychiidae)
◂Fig. 14 Scanning electron micrographs (SEM) showing radular ribbon form, middle adhesive zone (az) and rows of dentition (rd) of Dinaride and Iberian individuals (notation denotes aspects on one Dinaride Zospeum and one Iberozospeum ribbon); (a) Z. exiguum (NMBE 553384), Križna jama, Slovenia (45.7452, 14.4673), long and narrow, tapered anterior end (tae), short adhesive zone (az), bottom furled with narrow obtuse or straight base (nosb); (b) Z. pretneri, (NMBE 553290), Gornja Cerovačka pećina, Croatia (44.2701, 15.8855), ibid., with straight base; (c) I. vasconicum, (AJC 1848), Cueva Ermita de Sandaili (42.9994, -2.4381), moderately long and broad, tapered anterior end (tae), prominent adhesive zone (az), straight base (sb); (d) I. zaldivarae, (AJC 1876), Cueva de Las Paúles (43.1282, -2.7362), ibid.; (e) Iberozospeum sp. (RMNH.MOL. 234,109), Cueva de la Foz, long and broad, ibid; (f) Iberozospeum sp., (RMNH.MOL. 234,144), Cueva de Rales, very long and broad, ibid; (g) Iberozospeum sp., (RMNH.MOL. 234,116), Cueva a Sul, long and broad, ibid; (h) Iberozospeum sp., (RMNH.MOL. 234,108), Cueva de Torcona, very long and broad, ibid. — Magnification varies for each perspective, see scale bars; all Figs imaged by M. Ruppel, (ret.) Goethe University Frankfurt am Main
◂Fig. 1 Morphology of thecate and coccoid cells, with labelled thecal plates. a–c, i, m Light microscopy, d–h, k–l scanning electron microscopy. a Ventral view of strain GeoM*788; b dorsal view of strain GeoM*793; c apical view of strain GeoK*044; d ventral view of strain GeoK*037; e dorsal view of strain GeoM*788; f apical view of strain GeoK*024, with the dehiscence of epithecal opening indicated by a blue line; g antapical view of strain GeoK*044; h leftlateral view of strain GeoM*866; i motile cell of strain GeoK*037; k–m coccoid cells showing variability in shape and size of strains k GeoM*866, l GeoM*793 and m GeoK*024. Abbreviations: n′: apical plate, n′′: precingular plate, n′′′: postcingular plate, n′′′′: antapical plate, na: anterior intercalary plate, nC: cingular plate, Sa: anterior sulcal plate, Sd: right sulcal plate, Sp: posterior sulcal plate. Ss: left sulcal plate. Scale bar: 10 µm. UA: 15 kV in Morphological and molecular variability of Peridinium volzii Lemmerm. (Peridiniaceae, Dinophyceae) and its relevance for infraspecific taxonomy
◂Fig. 1 Morphology of thecate and coccoid cells, with labelled thecal plates. a–c, i, m Light microscopy, d–h, k–l scanning electron microscopy. a Ventral view of strain GeoM*788; b dorsal view of strain GeoM*793; c apical view of strain GeoK*044; d ventral view of strain GeoK*037; e dorsal view of strain GeoM*788; f apical view of strain GeoK*024, with the dehiscence of epithecal opening indicated by a blue line; g antapical view of strain GeoK*044; h leftlateral view of strain GeoM*866; i motile cell of strain GeoK*037; k–m coccoid cells showing variability in shape and size of strains k GeoM*866, l GeoM*793 and m GeoK*024. Abbreviations: n′: apical plate, n′′: precingular plate, n′′′: postcingular plate, n′′′′: antapical plate, na: anterior intercalary plate, nC: cingular plate, Sa: anterior sulcal plate, Sd: right sulcal plate, Sp: posterior sulcal plate. Ss: left sulcal plate. Scale bar: 10 µm. UA: 15 kV
Dataset for the article "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems"
<p>This dataset contains additional material related to the article "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems". The article is available at <a href="https://doi.org/10.1063/1.5144298">https://doi.org/10.1063/1.5144298</a> (open access).<br> <br> Note that the current version of the dataset is not complete. The complete dataset will be uploaded as soon as possible.</p>
The molecular architecture of the kidney slit diaphragm revealed by cryo-electron tomography
<p>Data supporting the article :</p> <p><strong>The molecular architecture of the kidney slit diaphragm revealed by cryo-electron tomography</strong></p> <p><em>Alexandra N. Birtasu, Konstantin Wieland, Serena M. Arghittu, Utz H. Ermel, Maciej K Kocylowski, Margot P. Scheffer, Bernd Fakler, Roberto Covino, Florian Grahammer, Achilleas S. Frangakis</em></p>
Donors, Acceptors and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS2 Monolayers
<p>The design of low-dimensional organic-inorganic hybrid interfaces for the next generation of optoelectronic applications requires an in-depth understanding of the microscopic mechanisms ruling the electronic interactions in these systems. In this work, we present a first-principles study based on density-functional theory inspecting the structural, energetic, and electronic properties of five molecular donors and acceptors adsorbed on freestanding hexagonal boron nitride (hBN) and molibdenum disulfide (MoS2) monolayers. All considered heterostructures are stable, due to the crucial contribution of dispersion interactions, which are maximed by the overall flat arrangement of the physisorbed molecules on both substrates. The level alignment of the hybrid systems depends on the characteristics of the constituents. On hBN, both type-I and type-II heterostructures may form, depending on the relative energies of the frontier orbitals with respect to the vacuum level. On the other hand, all MoS2-based hybrid systems exhibit a type-II level alignment, with the molecular frontier orbitals positioned across the energy gap of the semiconductor. The electronic structure of the hybrid materials is further determined by the formation of interfacial dipole moments and by the wave-function hybridization between the organic and inorganic constituents. These results provide important indications for the design of novel low-dimensional hybrid materials with suitable characteristics for optoelectronics.</p>
Data for manuscript "Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting"
<p>The tar file contains the input files for RADICAL augmented MDFF implementation (R-MDFF) for two protein systems, Adenylate Kinase (ADK) and Carbon Monoxide Dehydrogenase (CODH). These examples demonstrate the implementation of R-MDFF using RADICAL-Cybertools to flexibly fit biomolecules in cryo-EM density maps with on-the-fly decision making.</p> <p>All molecular simulations were performed using CUDA enabled NAMD 2.14 installed on OLCF Summit HPC resource. The CHARMM36 force field parameters were used for the proteins. Synthetic density maps were prepared at 1.8, 3 and 5 Å for ADK and 1.8 and 3 Å for CODH using VMD 1.9.3 software installed on OLCF Summit HPC resource. During the analysis stage, the cross correlation coefficients between density maps and atomic model were computed using VMD 1.9.3 on Summit HPC as part of the R-MDFF workflow.</p> <p>The source code is publicly available on GitHub: <a href="https://github.com/radical-collaboration/MDFF-EnTK">https://github.com/radical-collaboration/MDFF-EnTK </a></p> <p>The preprint of this research is submitted on bioRxiv, doi: <a href="https://doi.org/10.1101/2021.12.07.471672">https://doi.org/10.1101/2021.12.07.471672 </a></p> <p>To obtain maximum compression of the data, the tar command used to generate this tarball was:</p> <pre><code class="language-bash">GZIP=-9 tar --exclude='last.pdb' --exclude='*last_from_prev_iter.pdb' --exclude='*old' --exclude='*log' --exclude='*coor' --exclude='*vel' --exclude='*xsc' --exclude='*dcd' --exclude='lastframepdbs_fix' --exclude='*out' --exclude='*sl' --exclude='*rs' --exclude='*prof' --exclude='*err' --exclude='*dx' --exclude='*grid.pdb' --exclude='*txt' -cvzf rmdffv2.tar.gz rmdff-zenodo/</code></pre> <p> </p>
Doping of molecular semiconductors through proton-coupled electron transfer
<p>Doping of molecular semiconductors through proton-coupled electron transfer was conducted. Doping levels, electronic properties, and thin film structures of doped polymeric semiconductors were evaluated through conductivity, UV-Vis-NIR absorption, photoelectron yield, x-ray photoelectron, and x-ray diffraction measurements, where proton-coupled electron transfer reaction enable precise control of doping levels depending on pH of doping solutions under ambient conditions.</p>
Data from: Ultrafast, all-optical coherence of molecular electron spins in room-temperature, water solution
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Metadata - Direct C−H Arylation of Dithiophene-Tetrathiafulvalene: Tuneable Electronic Properties and 2D Self-Assembled Molecular Networks at the Solid/Liquid Interface
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Data for "FC2DES: Modeling 2D electronic spectroscopy for the Generalized Brownian Oscillator Molecular Hamiltonian"
<p>Within is the 2DES presented in the manuscript: "FC2DES: Modeling 2D electronic spectroscopy for the Generalized Brownian Oscillator Molecular Hamiltonian" as well as the parameter and input files used to create the spectra via the Python code package MolSpecPy.</p>
Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals
<p>Initial and optimized geometries from the manuscript "Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals"</p>
Fig. 5 Scanning electron micrographs. a Uropod I in Adrift across tectonic plates: molecular phylogenetics supports the ancient Laurasian origin of old limnic crangonyctid amphipods
Fig. 5 Scanning electron micrographs. a Uropod I of Synurella derzhavini, male, Saratov (Russia). b Telson of Bactrurus mucronatus, male, Indiana (United States of America). Arrows indicate greatly enlarged appendages
Figure 9. Scanning electron micrographs. A, B in Aeolidia papillosa (Linnaeus, 1761) (Mollusca: Heterobranchia: Nudibranchia), single species or a cryptic species complex? A morphological and molecular study
Figure 9. Scanning electron micrographs. A, B, Aeolidia campbellii (ZSM 20041026, 20 mm); A, detailed view of the masticatory border, scale bar 1000 µm; B, radular teeth, scale bar 500 µm. C, D, Aeolidia filomenae sp. nov. (MNCN 15.05/74470); C, detailed view of the masticatory border, scale bar 300 µm; D, radular teeth, scale bar 200 µm; E, F, Aeolidia filomenae sp. nov. (MNCN 15.05/74475); E, detailed view of the masticatory border, scale bar 500 µm; F, radular teeth, scale bar 400 µm; G, D, Aeolidia loui sp. nov. (CASIZ 182214); G, detailed view of the masticatory bor- der, scale bar 10 µm; H, radular teeth, scale bar 30 µm.
Geometries for 'Multilevel CC2 and CCSD in reduced orbital spaces: electronic excitations in large molecular systems'
<p>Geometries in the .xyz format for molecular systems used in '<em>Multilevel CC2 and CCSD in reduced orbital spaces: electronic excitations in large molecular systems</em>'</p>
A LA-BTC MOF AS A SENSOR ELEMENT OF AN ELECTRONIC NOSE FOR SELECTIVE ADSORPTION OF BIOMARKERS OF DISEASES: MOLECULAR DYNAMICS SIMULATIONS OF ADSORPTION
<p>The MD trajectories calculated for all the La-BTC MOF-biomarker simulation systems </p>
Figure 5 from: Zhao Y, Zhao F, Paton AJ, Xiao J-F, Chen Y-P, Xiang C-L (2024) Using scanning electron microscopy and molecular data to discover a new species from old herbarium collections: The case of Phlomoides henryi (Lamiaceae, Lamioideae). PhytoKeys 238: 127-146. https://doi.org/10.3897/phytokeys.238.117180
Figure 5 Phlomoides henryi Y.Zhao & C.L.Xiang A habitat B plant with linear-tuberous roots C inflorescence D verticillaster E flowers F dissected flower G appendages at base of posterior filaments H fruiting calyces I dissected calyces J bracts K floral leaves L stem leaves. Photographs by Yue Zhao, except C by Li Chen.
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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.