Journal article

Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry.

Abstract:: We propose three basis screening methods for state space restriction in Liouville space simulations of large densely coupled spin systems encountered in electron paramagnetic resonance (EPR) spectroscopy and spin chemistry. The methods are based on conservation law analysis, symmetry factorization, and the analysis of state space connectivity graphs. A reduction in matrix dimensions by several orders of magnitude is demonstrated for common EPR and spin chemistry systems.

Publication status:: Published

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APA Style

Hogben, H., Hore, P., & Kuprov, I. (2010). Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. Journal of Chemical Physics, 132(17), 174101.

MLA Style

Hogben, H, et al. “Strategies for State Space Restriction in Densely Coupled Spin Systems with Applications to Spin Chemistry.” Journal of Chemical Physics, vol. 132, no. 17, 2010, p. 174101.

Chicago Style

Hogben, H, P Hore, and I Kuprov. 2010. “Strategies for State Space Restriction in Densely Coupled Spin Systems with Applications to Spin Chemistry.” Journal of Chemical Physics 132 (17): 174101.
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Publisher copy:: 10.1063/1.3398146

Authors

+ Hogben, H More by this author

Role:: Author

+ Hore, P More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Physical & Theoretical Chem
Role:: Author

+ Kuprov, I More by this author

Role:: Author

Journal:: Journal of chemical physics More from this journal
Volume:: 132
Issue:: 17
Pages:: 174101
Publication date:: 2010-05-01
DOI:: 10.1063/1.3398146
EISSN:: 1089-7690
ISSN:: 0021-9606

Language:: English
Keywords:: free radical reactions

conservation laws

reaction kinetics theory

molecule-molecule reactions

organic compounds

paramagnetic resonance

spin systems
Pubs id:: pubs:54750
UUID:: uuid:0bbc17a1-fce3-43dd-b6a6-ef5c7b4295f1
Local pid:: pubs:54750
Source identifiers:: 54750
Deposit date:: 2012-12-19
ARK identifier:: ark:/29072/ora_0bbc17a1fce343ddb6a6ef5c7b4295f1

Terms of use

Copyright date:: 2010

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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