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11 to 20 of 23 Results
Pulsed Electrolysis: Explained
Jun 30, 2023
Miličić, Tamara; Sivasankaran, Monisha; Blümner,Christoph; Sorrentino, Antonio; Vidaković-Koch, Tanja, 2023, "Pulsed Electrolysis: Explained", https://doi.org/10.17617/3.CCHCNR, Edmond, V1
All the data related to the publication can be found in the dataset including simulation data and experimental data. Each data file is named corresponding to the original figure from the journal publication. Additionally, the figures in the publication are also available as .tiff...
DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules
Jun 27, 2023
Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1
This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...
Water Channels in Fully Hydrated Cyanobacterial Photosystem II
Jun 7, 2023
Pantazis, Dimitrios; Sirohiwal, Abhishek, 2022, "Water Channels in Fully Hydrated Cyanobacterial Photosystem II", https://doi.org/10.17617/3.B2AKNU, Edmond, V2
Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based on the 3WU2 PSII model, but with fully completed/remodeled protein sequence and cofactor assignment. T...
Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"
May 12, 2023
Iscen Akatay, Aysenur, 2023, "Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"", https://doi.org/10.17617/3.4JHOMW, Edmond, V1
In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset contains molecular dynamics simulation trajectories of acrylic polymers (PMMA, PEA and PnBA) and copolymers (...
Dataset and input files: Cavity Formation at Metal-Water Interfaces
Apr 17, 2023
Eggert, Thorben; Hörmann, Nicolas Georg; Reuter, Karsten, 2023, "Dataset and input files: Cavity Formation at Metal-Water Interfaces", https://doi.org/10.17617/3.WERJXN, Edmond, V1
Simulation and experimental files, datasets and equipment setup for "Nonlinear frequency response analysis of oxygen reduction reaction on silver in strong alkaline media"
Simulation and experimental files, datasets and equipment setup for "Nonlinear frequency response analysis of oxygen reduction reaction on silver in strong alkaline media"
Mar 13, 2023
Zivkovic, A. Luka, 2023, "Simulation and experimental files, datasets and equipment setup for "Nonlinear frequency response analysis of oxygen reduction reaction on silver in strong alkaline media"", https://doi.org/10.17617/3.1GTTFE, Edmond, V1
This batch contains simulation and experimental datasets, along with the simulation files and generated publication figures. The experimental files (equipment setup, datasets, runs) have "experimental" in their description. Each file title corresponds to the published figure.
Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO
Dec 31, 2022
Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1
Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.
dataset of ozone pollution in Beijing
Nov 18, 2022
Wang, Wenjie, 2022, "dataset of ozone pollution in Beijing", https://doi.org/10.17617/3.8A6SXQ, Edmond, V1
Reference data for paper "Precise ozone mitigation strategy from the perspective of atmospheric oxidation capacity". When using the data, please refer to the paper mentioned above. If further data needed, please contact the corresponding authors.
ND and XRD simulation data of selected Li-GICs
Oct 11, 2022
Panosetti, Chiara, 2022, "ND and XRD simulation data of selected Li-GICs", https://doi.org/10.17617/3.5Z15UH, Edmond, V1
Neutron diffraction (ND) and x-ray diffraction (XRD) simulation data of selected Li-GICs. Table 1 (file name Table1SI_LiC3_vs_LiC6.xlsx) contains a comparison of simulated ND and XRD spectra between LiC6 and LiC3. Table 2 (file name Table2SI_LiC2_vs_LiC6.xlsx) contains a comparis...
Model structures for glass phases of the solid-state electrolyte LPS
Aug 17, 2022
Scheurer, Christoph, 2022, "Model structures for glass phases of the solid-state electrolyte LPS", https://doi.org/10.17617/3.VZHSXS, Edmond, V1
This dataset contains several representative glass structures for stoichiometries Li3PS4, Li4P2S7, and Li7P3S11 from the class of Li2S-P2S5 (LPS) solid-state electrolytes (SSE).
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