Automated kinetics frameworks, like the here-developed AutoMech software, make it possible to compute networks of thousands of reactions, providing valuable mechanistic insight into gas-phase processes including low-temperature combustion, pyrolysis, and atmospheric chemistry. Expanding to a large scale, however, often comes at the expense of the accuracy of the electronic structure calculations that determine each rate constant. We propose to utilize and further develop tools within AutoMech to obtain reliable electronic structure parameters, such as barrier heights and fundamental frequencies, at reduced computational cost by implementing error-cancellation schemes and machine-learning approaches.
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Job Type
Full-time
Career Level
Intern
Education Level
No Education Listed