Thesis icon

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...

Expand abstract

Actions


Access Document


Files:

Authors


More by this author
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
More from this funder
Name:
Clarendon Fund
Funder identifier:
http://dx.doi.org/10.13039/501100014748
Funding agency for:
Lawrence, J
Programme:
The Queen’s College Cyril and Phillis Long Scholarship
More from this funder
Name:
Engineering and Physical Sciences Research Council
Funding agency for:
Lawrence, J
Grant:
EP/L015722/1
Programme:
EPRSC Centre for Doctoral Training in Theory and Modelling in the Chemical Sciences
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP