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Cluster size convergence for the energetics of the oxygen evolving complex in PSII
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Number of Authors: 2
2017 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 38, no 25, 2157-2160 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory calculations have been made to investigate the stability of the energetics for the oxygen evolving complex of photosystem II. Results published elsewhere have given excellent agreement with experiments for both energetics and structures, where many of the experimental results were obtained several years after the calculations were done. The computational results were obtained after a careful extension from small models to a size of about 200 atoms, where stability of the results was demonstrated. However, recently results were published by Isobe et al., suggesting that very different results could be obtained if the model was extended from 200 to 340 atoms. The present study aims at understanding where this difference comes from.

Place, publisher, year, edition, pages
2017. Vol. 38, no 25, 2157-2160 p.
Keyword [en]
water oxidation, density functional theory, cluster model, size convergence, accuracy
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-146957DOI: 10.1002/jcc.24863ISI: 000407616400003PubMedID: 28667689OAI: oai:DiVA.org:su-146957DiVA: diva2:1142421
Available from: 2017-09-19 Created: 2017-09-19 Last updated: 2017-09-19Bibliographically approved

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