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9 results for “Dispersion corrections”
Data for "Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r2 SCAN + rVV10"
<p>VASP inputs and outputs for the:</p> <ul> <li>Ar2 binding energy curve (Ar2_bpara.tar.gz)</li> <li>L28 set of layered-solid geometries and interlayer binding energies (L28.tar.gz)</li> <li>S22 set of interaction energies of weakly-bound complexes (S22.tar.gz)</li> </ul> <p>All POTCAR files have been replaced by "potcar.txt" files containing the title(s) of the POTCAR(s) needed to reproduce the calculations. A preprint is available from the arXiv:2204.11717 (<a href="https://arxiv.org/abs/2204.11717">link</a>).</p>
Safety and Suitability of ICL for Correction of Refractive Errors Without the Use of Dispersive OVDs
ClinicalTrials.gov study NCT06371079. IPD Sharing: Not stated. Countries: 1. Publications: 3.
Harmonic scale factors of fundamental transitions for dispersion-corrected quantum chemical methods
<p>These two datasets contain quantum-chemical calculations, experimental data, and scripts for obtaining scale factors for harmonic vibrational frequencies for fundamental transitions. </p> <p>The first dataset (<span><a href="../api/records/11174948/draft/files/scaling_quantum_chemistry.tar.xz/content" target="_blank" rel="noopener noreferrer">scaling_quantum_chemistry.tar.xz</a></span>) contains quantum-chemical calculations for the training dataset of various molecules and three exemplary molecules: pyrene, protonated LeuEnk, and doubly protonated gramicidin S. The second dataset (<span><a href="../api/records/11174948/draft/files/scaling_fitting.zip/content" target="_blank" rel="noopener noreferrer">scaling_fitting.zip</a></span>) contains the data and scripts for fitting the scale factors. The training set comprises 441 molecules of various sizes (from diatomics to C60). </p>
Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products
<p><strong>Supplementary Data of the article "Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products."</strong></p> <p> </p>
Supplementary Data for "Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations"
<p>MoS2 Phase Diagrams to accompany DOI: 10.1021/acs.jpcc.8b02524</p>
PBE, PBE0, B86bPBE data and relative DNN-MBDQ dispersion corrections for S66x8 and S22 data sets.
<p>PBE, PB0 and B86bPBE interaction energy data for the S66x8 and/or S22<br> data sets as well as their relative DNN-MBDQ dispersion corrections for the different range-separation parameters (β) discussed.</p>
Data from: Correct calculation of CO2 efflux using a closed-chamber linked to a non-dispersive infrared gas analyzer
1. Improved understanding of the carbon (C) cycle is essential to model future climates and how this may feedback to affect greenhouse-gas fluxes. 2 .We summarize previous work quantifying respiration rates of organic substrates and briefly discuss how advances in technology, specifically the use of chambers linked to a non-dispersive infra-red gas analyzer (NDIR), can be applied to assess carbon dynamics from short-term field measurements. This technology hastens measurement and is relatively inexpensive, enabling researchers to increase replication and investigate temporal and spatial variation. 3. We describe the theory behind calculations of CO2 efflux released through organic substrates, when using a closed-chamber linked to a NDIR. These methods can in principle be extended to any chamber-based measurement of gas fluxes, including partially closed chambers as used for soil surface CO2, nitrous oxide or methane effluxes and stem CO2 respiration, although additional assumptions may apply. 4. We show that incorrect application of formulae in some earlier studies resulted in either under- or over-estimation of CO2 effluxes. Of the studies we reviewed measuring the respiration of woody debris, leaf-litter, or woody stems using closed chambers linked to a NDIR, only 22% (11 of 51) provided the equations used to calculate CO2 efflux, and 72% (8 of 11) of those provided contained basic errors. Using our data on the decomposition of woody debris as an example, we found that such mistakes resulted in anywhere from 8% underestimation to 22% overestimation of CO2 efflux. The errors varied among studies and hence may limit understanding of the factors affecting emissions of CO2 and our ability to incorporate this knowledge into global carbon models. 5. We provide formulae for the correct calculation of respiration rates in future studies using closed-chambers and thus provide a basis for comparative studies of factors affecting CO2 efflux from woody debris, leaf litter and other substrates. Ultimately this will contribute to improved parameterization of forest respiration.
Data from: Correct calculation of CO2 efflux using a closed-chamber linked to a non-dispersive infrared gas analyzer
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The Effects of Different Anesthetic Techniques on QT, Corrected QT (QTc), and P Wave Dispersions in Cesarean Section
ClinicalTrials.gov study NCT03134677. IPD Sharing: UNDECIDED. Countries: 0. Publications: 0.
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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.