"Computational thermochemistry can be a complicated multistep process, but in recent years has become an equal partner with experiment. Many important molecules in combustion systems or in the atmosphere (such as short-lived radicals) are difficult to study experimentally. Predicting highly accurate thermochemistry is a key aspect in understanding these species. In this project, computational thermochemistry was developed into an automated streamlined procedure and then used to understand the methyl and ethyl peroxy families of radicals. This effort involved optimizing a standard workflow for computational thermochemistry. Computational thermochemistry generally requires numerous individual calculations whose cost and scalings vary widely. Conducting such tedious procedures manually can easily introduce errors. Here, a multifunctional code called EXATHERM was developed. A first generation with fixed procedures was implemented as a proof of principle and then a second generation that is more flexible was implemented via the module formalism of Python"--Abstract, page iv.
Whitefield, Philip D.
Parris, Paul Ernest, 1954-
Grubbs, Garry S.
Winiarz, Jeffrey G.
Ph. D. in Chemistry
United States. Department of Energy. Division of Chemical Sciences
United States. Department of Energy. Argonne Site Office
Missouri University of Science and Technology
Journal article titles appearing in thesis/dissertation
- Reactive pathways in the bromobenzene-ammonia dimer cation radical: Evidence for a roaming halogen radical
- An automated thermochemistry protocol based on explicity-correlated coupled-cluster theory: The methyl peroxy family
x, 80 pages
© 2019 Bradley Kenneth Welch, All rights reserved.
Dissertation - Open Access
Electronic OCLC #
Welch, Bradley K., "High level thermochemical and spectroscopic computations for molecules relevant to combustion and the atmosphere" (2019). Doctoral Dissertations. 2814.