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Thesis

Path-integral methods for non-adiabatic reaction rates

Abstract:

This thesis discusses recent progress in the development of path-integral methods for non-adiabatic reaction rates in large-scale atomistic simulations. Electronically non-adiabatic reactions are important in a wide range of phenomena, including electron transfer in DNA, enzymatic oxygenation reactions, and the function of light-emitting diodes. Imaginary-time path integrals provide an ideal way to simulate these complex condensed phase reactions, as they are both linearly scaling and capa...

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
Queen's College
Role:
Author
ORCID:
0000-0001-6546-2925

Contributors

Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Supervisor
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Programme:
EPRSC Centre for Doctoral Training in Theory and Modelling in the Chemical Sciences
Funding agency for:
Lawrence, J
Grant:
EP/L015722/1
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Programme:
The Queen’s College Cyril and Phillis Long Scholarship
Funding agency for:
Lawrence, J
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford

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