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Pinned repositories

  1. GoodVibes

    Calculate quasi-harmonic free energies from Gaussian output files with temperature and haptic corrections

    Python 14 9

  2. FullMonte

    Automated Conformational Searching

    Python 5 8

  3. Kinisot

    Compute Kinetic Isotope Effects from Gaussian output using the Bigeleisen-Mayer equation

    Python 2 2

  4. pyDFTD3

    Python version of Grimme's D3-dispersion correction for Gaussian input/output

    Python 1

  5. pyQRC

    Quick Reaction Coordinate using Python

    Python 2 1

  6. wSterimol

    Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

    Python 2 1

117 contributions in the last year

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