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Subject: Chemistry Subject: Materials Science and Engineering

1 to 5 of 5 Results

Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance" Aug 24, 2023 Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1 A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file
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...
Understanding the evolution of lithium dendrites at the Li6.25Al0.25La3Zr2O12 grain boundaries via operando microscopy techniques Mar 1, 2023 Berger, Ruediger, 2023, "Understanding the evolution of lithium dendrites at the Li6.25Al0.25La3Zr2O12 grain boundaries via operando microscopy techniques", https://doi.org/10.17617/3.GOCS2D, Edmond, V1 We provide the data for the measurements of the work "Understanding the evolution of lithium dendrites at the Li6.25Al0.25La3Zr2O12 grain boundaries via operando microscopy techniques" published in Nature Communications (https://doi.org/10.1038/s41467-023-36792-7).
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).
Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP Aug 9, 2022 Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1 This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 .

Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"

Aug 24, 2023

Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1

A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file

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...

Understanding the evolution of lithium dendrites at the Li6.25Al0.25La3Zr2O12 grain boundaries via operando microscopy techniques

Mar 1, 2023

Berger, Ruediger, 2023, "Understanding the evolution of lithium dendrites at the Li6.25Al0.25La3Zr2O12 grain boundaries via operando microscopy techniques", https://doi.org/10.17617/3.GOCS2D, Edmond, V1

We provide the data for the measurements of the work "Understanding the evolution of lithium dendrites at the Li6.25Al0.25La3Zr2O12 grain boundaries via operando microscopy techniques" published in Nature Communications (https://doi.org/10.1038/s41467-023-36792-7).

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).

Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP

Aug 9, 2022

Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1

This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 .

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