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@kirchners-manta

Group of Prof. Dr. Barbara Kirchner, University of Bonn

Mulliken Center for Theoretical Chemistry

Popular repositories Loading

  1. peacemaker3 peacemaker3 Public

    Peacemaker program package for Quantum Cluster Equilibrium calculations

    Fortran 3

  2. conan 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.

    Python 2 3

  3. cluster-analysis cluster-analysis Public

    Collection of input files relevant to our paper on cluster analysis as implemented in TRAVIS

    Python 1

  4. clustersets clustersets Public

    Collection of cluster sets for QCE calculations

  5. mqce-data mqce-data Public

    Collection of input files relevant to our paper on mQCE theory.

    Python

  6. conan_manual conan_manual Public archive

Repositories

Showing 9 of 9 repositories
  • ljfit Public
    kirchners-manta/ljfit’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Apr 7, 2025
  • 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.

    kirchners-manta/conan’s past year of commit activity
    Python 2 GPL-3.0 3 0 0 Updated Mar 31, 2025
  • msdiff Public

    Calculating diffusion coefficients and conductivities from MD simulations

    kirchners-manta/msdiff’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 14, 2025
  • conan_manual Public archive
    kirchners-manta/conan_manual’s past year of commit activity
    0 0 0 0 Updated Jan 16, 2025
  • il-benchmark Public

    Files and data related to our paper on benchmarking the calculations of dynamic properties of ionic liquids

    kirchners-manta/il-benchmark’s past year of commit activity
    Shell 0 MIT 0 0 0 Updated Oct 17, 2024
  • mqce-data Public

    Collection of input files relevant to our paper on mQCE theory.

    kirchners-manta/mqce-data’s past year of commit activity
    Python 0 0 0 0 Updated Jul 20, 2023
  • cluster-analysis Public

    Collection of input files relevant to our paper on cluster analysis as implemented in TRAVIS

    kirchners-manta/cluster-analysis’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Jul 20, 2023
  • peacemaker3 Public

    Peacemaker program package for Quantum Cluster Equilibrium calculations

    kirchners-manta/peacemaker3’s past year of commit activity
    Fortran 3 GPL-3.0 0 0 0 Updated Jun 16, 2023
  • clustersets Public

    Collection of cluster sets for QCE calculations

    kirchners-manta/clustersets’s past year of commit activity
    0 MIT 0 0 0 Updated Mar 27, 2023

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