Author Organization: Fritz Haber Institute of the Max Planck Society
Study Type: simulation/modelling
1 to 10 of 20 Results
Oct 9, 2024
Hermann, Klaus E., 2022, "Balsac download package", https://doi.org/10.17617/3.ZWC68D, Edmond, V79
PC-based software to construct lattice sections and clusters, nanoparticles, and molecules with extended graphical display and analysis options |
Aug 26, 2024
Hermann, Klaus, 2022, "Balsac Gallery", https://doi.org/10.17617/3.FFFODN, Edmond, V15
Database of many figures showing substrate, surface, molecule, etc. structures produced with the Balsac software. The illustrations are taken from past and ongoing research. They are meant for information and stimulation. |
Dec 1, 2023
Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1
Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18) |
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 |
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... |
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
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Jan 5, 2023
Panosetti, Chiara, 2023, "Structures of Li-GICs for the calculation of SOC-dependent dielectric constant", https://doi.org/10.17617/3.NYLEGV, Edmond, V1
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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. |
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... |
Aug 26, 2022
Jones, Travis; Piccinin, Simone; Teschner, Detre, 2022, "Surface charge accumulation drives multihole oxygen evolution reaction on α-Fe2O3 photoanodes", https://doi.org/10.17617/3.XYOGI0, Edmond, V2
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