A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation. - Jonathan Lym; Gerhard R. Wittreich; Dionisios G. Vlachos (Comput. Phys. Commun., 2020)

Python Group Additivity (pGrAdd) software for estimating species thermochemical properties. - Gerhard R. Wittreich; Dionisios G. Vlachos (Comput. Phys. Commun., 2022)

Machine-Learning-Enabled Thermochemistry Estimator. - Tianjun Xie; Gerhard R. Wittreich; Matthew T. Curnan; Geun Ho Gu; Kayla N. Seals; Justin S. Tolbert (J. Chem. Inf. Model., 2025)