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1 to 10 of 12 Results
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...
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....
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
Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers
Aug 14, 2023
Joseph, David; Prof. Dr. Christian Griesinger, 2023, "Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers", https://doi.org/10.17617/3.LCUAOR, Edmond, V1
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...
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
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.
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