1 to 7 of 7 Results
Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub... |
Oct 15, 2021 - PN 6
Zaverkin, Viktor; Holzmüller, David; Steinwart, Ingo; Kästner, Johannes, 2021, "Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments", https://doi.org/10.18419/darus-2136, DaRUS, V1
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab |
Aug 20, 2021 - Paper Nature Materials 2021
Schlaich, Alexander, 2021, "Simulation input scripts for "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces"", https://doi.org/10.18419/darus-2115, DaRUS, V1
This dataset includes the basic simulation scripts needed in order to reproduce the data shown in "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces". The folder structure corresponds to the ind... |
Aug 18, 2021Imperfect metals, Thomas-Fermi screening
Supplementary information for the paper to be published in Nature Materials. |
Aug 18, 2021PN 1-8
Simulation input and data as well as analytical calculations and supplementary files regarding the behavior of charged/ionic matter at imperfect metal surfaces. |
Aug 18, 2021PN 1
SimTech Project PN 1-8 "Bottom-up modeling of hierarchical porous electrode materials via molecular simulation" |
Mar 1, 2021
This dataverse hosts data(-verses) without a project network affiliation. |