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 Plus annual

Presents the access of premium content as premium feature

Premium Content

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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In order to design clusters with desired properties, we have implemented asuite of genetic algorithms tailored to optimize for low total energy, highvertical electron affinity (VEA), and low vertical ionization potential (VIP).Applied to (TiO$_2$)$_n$ clusters, the property-based optimization reveals theunderlying structure-property relations and the structural features that mayserve as active sites for catalysis. High VEA and low VIP are correlated withthe presence of several dangling-O atoms and their proximity, respectively. Weshow that the electronic properties of (TiO$_2$)$_n$ up to n=20 correlate morestrongly with the presence of these structural features than with size.

Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO$_2$)$_n$ Clusters