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Toward ab initio optical spectroscopy of the Fenna-Matthews-Olson complex
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Cole, Daniel J., Chin, Alex W., Hine, Nicholas, Haynes, Peter D. and Payne, Mike C. (2013) Toward ab initio optical spectroscopy of the Fenna-Matthews-Olson complex. Journal of Physical Chemistry Letters, 4 (24). pp. 4206-4212. doi:10.1021/jz402000c ISSN 1948-7185.
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Official URL: http://dx.doi.org/10.1021/jz402000c
Abstract
We present progress toward a first-principles parametrization of the Hamiltonian of the Fenna–Matthews–Olson pigment–protein complex, a molecule that has become key to understanding the role of quantum dynamics in photosynthetic exciton energy transfer. To this end, we have performed fully quantum mechanical calculations on each of the seven bacteriochlorophyll pigments that make up the complex, including a significant proportion of their protein environment (more than 2000 atoms), using linear-scaling density functional theory exploiting a recent development for the computation of excited states. Local pigment transition energies and interpigment coupling between optical transitions have been calculated and are in good agreement with the literature consensus. Comparisons between simulated and experimental optical spectra point toward future work that may help to elucidate important design principles in these nanoscale devices.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Optical spectroscopy, Photochemistry, Excited state chemistry | ||||||||
Journal or Publication Title: | Journal of Physical Chemistry Letters | ||||||||
Publisher: | American Chemical Society | ||||||||
ISSN: | 1948-7185 | ||||||||
Official Date: | 25 November 2013 | ||||||||
Dates: |
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Volume: | 4 | ||||||||
Number: | 24 | ||||||||
Number of Pages: | 7 | ||||||||
Page Range: | pp. 4206-4212 | ||||||||
DOI: | 10.1021/jz402000c | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Seventh Framework Programme (European Commission) (FP7) | ||||||||
Grant number: | EP/J017639/1 (EPSRC) |
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