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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Authors
Contributors
+ Manolopoulos, D
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Supervisor
Funding
+ Clarendon Fund
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Funder identifier:
http://dx.doi.org/10.13039/501100014748
Funding agency for:
Lawrence, J
+ Engineering and Physical Sciences Research Council
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Funding agency for:
Lawrence, J
Grant:
EP/L015722/1
Bibliographic Details
- Type of award:
- DPhil
- Level of award:
- Doctoral
- Awarding institution:
- University of Oxford
Item Description
- Language:
- English
- Keywords:
- Subjects:
- Deposit date:
- 2021-09-24
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Terms of use
- Copyright holder:
- Lawrence, J
- Copyright date:
- 2020
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