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10 results for “reaction field”
Data deposit accompanying Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields
<p>Dataset accompanying the paper: <em>"Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields"</em>. Contains the training sets curated during active learning as well as .xyz files used for creating the Figures. <br> <br> The paper highlights that the computational efficiency of ML force fields not only results in decreased computational costs for routine catalytic investigations but also facilitates more comprehensive exploration of catalytic pathways.</p> <p><strong>Published in NPJ Computational Materials</strong>: <a href="https://www.nature.com/articles/s41524-023-01124-2">https://www.nature.com/articles/s41524-023-01124-2</a><br> Formerly on Arxiv: <a href="https://arxiv.org/abs/2301.09931">https://arxiv.org/abs/2301.09931</a></p>
Mesh and velocity fields for "Resolving Pore-scale Concentration Gradients for Transverse Mixing and Reaction in Porous Media"
<p>This dataset contains the data needed to reproduce the results in the manuscript "Resolving Pore-scale Concentration Gradients for Transverse Mixing and Reaction in Porous Media". The three folders refer to (1) uniform flow, (2) flow through a bead pack, and (3) flow through a Berea sample (from the 11 sandstones repository, Digital Rocks Portal). The meshes and the velocity fields (in the subfolder "velocity") are in a HDF5 format. The meshes and velocity fields can be read using FEniCS version 2019.2.0. The velocity fields need 2nd order Lagrange tetrahedral elements.</p>
Wide-field optical imaging of electrical charge and chemical reactions at the solid-liquid interface
<p>Code availability</p>
Wide-field optical imaging of electrical charge and chemical reactions at the solid-liquid interface
<p>Data availability for polymer measurements</p>
Wide-field optical imaging of electrical charge and chemical reactions at the solid-liquid interface
<p>Data availability of TiO2/SiO2 grid measurements</p>
MD simulation trajectory and related files for DPPC bilayer in full hydration (Poger GROMOS 53A6_L, Gromacs 4.0.7, Reaction Field, traj 1)
<p>Equilibrated DPPC lipid bilayer simulation ran with Gromacs 4.0.7 using Reaction Field for computing electrostatics, Poger GROMOS 53A6_L force field in full hydration (dx.doi.org/10.1002/jcc.21396), 100ns, T=323K, 128 DPPC molecules, 5841 water molecules. This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi. If data is used, please cite nmrlipids.blogspot.fi project and the original publication of the parameters (dx.doi.org/10.1002/jcc.21396).</p>
MD simulation trajectory and related files for DPPC bilayer in full hydration (Poger GROMOS 53A6_L, Gromacs 4.0.7, Reaction Field, traj 2)
<p>Equilibrated DPPC lipid bilayer simulation ran with Gromacs 4.0.7 using Reaction Field for computing electrostatics, Poger GROMOS 53A6_L force field in full hydration (dx.doi.org/10.1002/jcc.21396), 100ns, T=323K, 128 DPPC molecules, 5841 water molecules. This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi. If data is used, please cite nmrlipids.blogspot.fi project and the original publication of the parameters (dx.doi.org/10.1002/jcc.21396).</p> <p> </p>
Wide-field optical imaging of electrical charge and chemical reactions at the solid-liquid interface
<p>Data availability for silica measurements</p>
Dataset for state-specific reaction of OCS+Ne* from "A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules"
<p><strong>Data and analysis for all figures containing experimental data of the paper:</strong></p> <p>•Title: A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules</p> <p>•Authors: L. Ploene, P. Straňák, H. Gao, J. Küpper and S.Willitsch</p> <p>•Journal: Molecular Physics</p> <p>DOI: https://doi.org/10.1080/00268976.2021.1965234</p> <p> </p> <p><strong>The PDF contains three flow-chart diagrams, describing how the data has been analysed:</strong></p> <p>•Diagram 1: Deflection profiles of OCS by femtosecond-ionisation compared to MC trajectory simulations for Paper-Figure 3</p> <p>•Diagram 2: Typical TOF-MS trace of Ne* + OCS for Paper-Figure 4 and Experimental deflection profile of OCS+ and S+ from chemi-ionisation reaction Ne* + OCS for Paper-Figure 5</p> <p>•Diagram 3: Least-square fitting of experimental deflection profiles of OCS+and S+ with state-specific simulated deflection profiles for Paper-Figure 6a and 6b</p>
raw data - Old Questions, New Answers: Real-World, Long-Term Efficacy of Hymenoptera Venom Immunotherapy: Prevalence of Venom-Induced Anaphylaxis, Risk Factors, Field Sting Reactions
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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.