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1 to 10 of 20 Results
MD simulations and energy minimizations of cellulose crystals
Dec 17, 2023
Kullmann, Richard; Weikl, Thomas, 2023, "MD simulations and energy minimizations of cellulose crystals", https://doi.org/10.17617/3.1FPW2C, Edmond, V1
Microsecond-long simulations trajectories and results from energy minimizations for cellulose Ibeta and II crystals composed of 52 chains of cellulose 6-mers, 8-mers, 10-mers, or 12-mers.
Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics
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)
STM images and DFT structures of glycoconjugates
Oct 7, 2023
Anggara, Kelvin, 2023, "STM images and DFT structures of glycoconjugates", https://doi.org/10.17617/3.3F5JPU, Edmond, V2
Raw STM images of glycans and glycoconjugates were given in the SXM format outputted directly from the Nanonis control software, which can be opened using WSXM or Gwyddion. Computed structures were given in XYZ format, which can be opened by common molecular modeling software suc...
Supplementary material: Machine learning based classification of vector field configurations
Sep 29, 2023
Pathak, Swapneel Amit; Holt, Sam; Lang, Martin; Fangohr, Hans, 2023, "Supplementary material: Machine learning based classification of vector field configurations", https://doi.org/10.17617/3.KG33A1, Edmond, V1
The data set contains the supplementary material to support the paper: Machine learning based classification of vector field configurations. The dataset contains simulation files, scripts for data generation and a notebook which shows the steps undertaken to perform the study. Th...
Supplementary material: Vision for Unified Micromagnetic Modeling (UMM) with Ubermag
Sep 29, 2023
Fangohr, Hans; Lang, Martin; Holt, Samuel J. R.; Pathak, Swapneel Amit; Zulfiqar, Kauser; Beg, Marijan, 2023, "Supplementary material: Vision for Unified Micromagnetic Modeling (UMM) with Ubermag", https://doi.org/10.17617/3.D5FT5Y, Edmond, V1
Supplementary material for the "Vision for Unified Micromagnetic Modeling (UMM) with Ubermag" paper containing the source code and software requirements.
Simulated global ultrafine particle (UFP) concentrations
Sep 25, 2023
Kohl, Matthias; Pozzer, Andrea, 2023, "Simulated global ultrafine particle (UFP) concentrations", https://doi.org/10.17617/3.7945XI, Edmond, V1
Numerical simulation of global ultrafine particle (UFP; particulate matter with diameter < 0.1 um) concentrations with the ECHAM/MESSy Atmospheric Chemistry model (EMAC) for the year 2015. The simulations are available at two different horizontal resolutions: model resolution (1....
Data for Dynamical Onset of Light-Induced Unconventional Superconductivity -- a Yukawa-Sachdev-Ye-Kitaev study
Sep 24, 2023
Grunwald, Lukas, 2023, "Data for Dynamical Onset of Light-Induced Unconventional Superconductivity -- a Yukawa-Sachdev-Ye-Kitaev study", https://doi.org/10.17617/3.IHOLTN, Edmond, V1
Data used for the production of plots in https://doi.org/10.48550/arXiv.2307.09935 . The raw data, resulting out of simulations of Kadanoff Baym equations, is already fully post processed with methods described in the paper and L. Grunwald's master thesis. Folder Figure2 contains...
Data for "An Open Source, Heterogeneous, Nonlinear Optics Simulation"
Sep 15, 2023
Karpowicz, Nicholas, 2023, "Data for "An Open Source, Heterogeneous, Nonlinear Optics Simulation"", https://doi.org/10.17617/3.HB2GJI, Edmond, V1
This dataset contains the simulation inputs and outputs for the manuscript "An Open Source, Heterogeneous, Nonlinear Optics Simulation" in Optics Continuum
Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches
Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches
Aug 25, 2023
Dimova, Rumiana, 2023, "Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches", https://doi.org/10.17617/3.CWOZQO, Edmond, V1
Supporting data (simulation files, movies) for Aleksanyan et al. (2023) Advanced Science
Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"
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
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