Group of Prof. Dr. Barbara Kirchner, University of Bonn
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peacemaker3
peacemaker3 PublicPeacemaker program package for Quantum Cluster Equilibrium calculations
Fortran 3
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conductivity_tools
conductivity_tools PublicSelection of Python scripts for the uncertainty-aware processing of charge current autocorrelation functions and collective MSD data generated with TRAVIS.
Python 2
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cluster-analysis
cluster-analysis PublicCollection of input files relevant to our paper on cluster analysis as implemented in TRAVIS
Python 1
Repositories
- multifidelity-water Public
- PET-PUR_data Public
Here we provide the data corresponding to the "Swelling in the Eye of Secondary Interactions: Polyethylene Terephthalate and Polyurethane Nanoplastic Particles in Various Media" manuscript.
- conductivity_tools Public
Selection of Python scripts for the uncertainty-aware processing of charge current autocorrelation functions and collective MSD data generated with TRAVIS.
- CONAN-build-inputs Public
Repository that contains the input-files for the paper "CONAN Build: Building functionalized or doped carbon nano-materials"
- conan Public
CONAN is a tool to generate carbon and boron nitride structures, and to analyze molecular dynamics trajectories composed of a liquid at solid interfaces.
- il-benchmark Public
Files and data related to our paper on benchmarking the calculations of dynamic properties of ionic liquids
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