ZimmermanGroup/pyGSM

Automated reaction pathway search for gas-phase molecules

Python version of the amazing Reaction Mechanism Generator (RMG).

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.

Chemical kinetics, thermodynamics, and transport tool suite

an automatic reaction network generator for reactive molecular dynamics simulation

Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling catalytic reactors has never been so easy.

Deterministic classification, naming, and analysis of chemical reactions

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