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Thesis

Semiclassical transition state theory for chemical reactions: theory, development and applications

Abstract:

Semiclassical Transition State Theory (SCTST) is an efficient rate theory, which aims to calculate the rate constants of chemical reactions, including quantum tunnelling effects, without requiring a global potential energy surface. It has applications in understanding chemical reactions involving medium sized molecules where more computationally expensive methods are not possible. The work in this thesis aims to increase our understanding of the theory, apply the method to interesting prob...

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Role:
Supervisor
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Name:
Engineering and Physical Sciences Research Council
Funder identifier:
http://dx.doi.org/10.13039/501100000266
Grant:
EP/L015722/1
Programme:
Centre for Doctoral Training in Theory and Modelling in Chemical Sciences
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford
Language:
English
Deposit date:
2020-12-22

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