Paton Lab | Colorado State University

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

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CAlculation of NMR Chemical Shifts using Deep LEarning

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DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

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Automated Monte Carlo Conformational Searching with Python

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Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

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Calculate Sterimol Parameters from Sructure Input/Output Files

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

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Quick Reaction Coordinate using Python

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

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