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Dataset results
8 results for “Heterogeneous Catalysis”
Data Set for the Journal Article "Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis"
<p>This dataset includes the XYZ structures of the centroids of all compounds found. Charge and multiplicity are given in the comment line of each XYZ file.</p>
The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)
<p>Data related to the molecular dynamics simulations reported in the manuscript "The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)"</p><p>- Inputs of the MD simulations of surface morphology and dynamics (LAMMPS)</p><p>- Inputs of the OPES simulations for N2 adsorption and dissociation (LAMMPS+PLUMED)</p><p>- MD outputs: trajectory files</p><p>- Code for analysis and post-processed data</p><p>- Jupyter notebook to reproduce the pictures reported in the manuscript</p>
Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species: VASP input and output
<p>This contains all VASP data used in the paper titled "Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species".</p> <p>Please read README.md file for the description of each file.</p> <p>Author list: Honghui Kim, Neung-Kyung Yu, Nianhan Tian, and Andrew J. Medford*<br>arxiv:<a href="https://arxiv.org/abs/2403.14482"> https://arxiv.org/abs/2403.14482</a></p>
Data for Unifying thermochemistry concepts in computational heterogeneous catalysis
<p>Data and Jupyter notebooks for the preprint "<span>Unifying</span> <span>thermochemistry</span> <span>concepts</span> <span>in</span> <span>computational</span><br><span>heterogeneous catalysis</span>"</p>
Supplementary Data for "Identifying Promising Metal−Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory"
<p>Supplementary data to accompany:</p> <p>A.S. Rosen, J.M. Notestein, R.Q. Snurr. "Identifying Promising Metal-Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory", J. Comput. Chem (2019). DOI: 10.1002/jcc.25787</p>
Data used for the paper Daniel Malko, Yanjun Guo, Pip Jones, George Britovsek, and Anthony Kucernak, "Heterogeneous iron containing carbon catalyst (Fe-N/C) for epoxidation with molecular oxygen|", Journal of Catalysis, 2019, DOI:10.1016/j.jcat.2019.01.008
<p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>Daniel Malko, Yanjun Guo, Pip Jones, George Britovsek, and Anthony Kucernak</p> <p>Heterogeneous iron containing carbon catalyst (Fe-N/C) for epoxidation with molecular oxygen</p> <p>Journal of Catalysis</p> <p>DOI:10.1016/j.jcat.2019.01.008</p> <p>Please cite the above reference if you wish to use this data<br> DOI of this data file is: 10.5281/zenodo.2539183</p>
Complex Isomerism Influencing the Texture Properties of Organometallic [Cu(salen)] Porous Polymers: Paramagnetic Solid-State NMR Characterization and Heterogeneous Catalysis
<p>Raw data from NMR experiments and numerical simulations.</p>
Biofilm Heterogeneity-Adaptive Photoredox Catalysis Enables Red Light-Triggered Nitric Oxide Release for Combating Drug-Resistant Infections
GEO Series GSE246965. Bacteria. 6 samples. Type: Expression profiling by high throughput sequencing.
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Allen Brain Atlas
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DANDI Archive for NWB datasets
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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.