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Thesis

Semiclassical transition state theory for chemical reactions

Abstract:

First-principles calculations of chemical reaction rate constants have useful applications in a variety of areas. Quantum reactive scattering approaches are the most accurate, but their computational costs scale significantly with system size. Semiclassical Transition State Theory (SCTST) constitutes a more efficient approach. In SCTST, rate constants are calculated from frequencies and anharmonic constants, which depend on the second, third, and fourth derivatives of the reaction's potent...

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Role:
Supervisor
Type of award:
MSc by Research
Level of award:
Masters
Awarding institution:
University of Oxford
Language:
English
Keywords:
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UUID:
uuid:fad4fbce-4c3d-43b2-b4ea-945ff468d51f
Deposit date:
2016-07-06

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