English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Water oxidation in the oxygen evolving complex (OEC) of the photosystem II iscatalyzed by the core cluster CaMn$_4$O$_5$ which was projected to experiencefive intermediate states S($\rm_i$) in the Kok's cycle since 1970's. However,the detailed dynamics of state evolutions still remains unclear, albeit withthe general fact that the process is initiated by the transfer ofphotoelectrons with the steady electron donors of the water molecules. Based ondensity functional simulations, we find that the spin flips of Manganese atomsbetween the consecutive states in the electric polarization field can be usedas a marker to uncover the intricate dynamic evolutions and the underlyingdynamics. The dynamic electron and proton transfers and water insertion anddissociation are traced to reveal the evolution pathways of S$_0$$\sim$S$_3$with commensurate spin flips towards the exact spin configuration of the nextstate. In particular, the various water insertions and dissociations atcoordination sites of the S$_2$ open and closed cubane isomers are predictedwith constraints on the necessary spin flips. Our study lays a solid ground forgetting through the whole Kok's cycle via the pending S$_4$ state that iscrucial for dioxygen generation.

Dynamic Evolution of S$_0$$\sim$S$_3$ at the Oxygen Evolving Complex with the Spin Marker under the Photoelectric Polarization