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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Hybrid organic/inorganic-semiconductor systems have important applications inboth molecular electronics and in photo-responsive materials. Thecharacterization of the interface and of the electronic excited-states of thesehybrid systems remains a challenge for state-of-the-art computational methods,as the systems of interest are large. In the present investigation, we presentfor the first time a many-body Green's function Bethe-Salpeter investigation ofa series of photochromic molecules adsorbed onto TiO2 nanoclusters. Based onthese studies, the performance of TD-DFT is assessed. Using a state-of-the-artcomputational protocol, the photochromic properties of different hybrid systemsare assessed. This work shows that qualitatively different conclusions can bereached with TD-DFT relying on various exchange-correlation functionals forsuch organic/inorganic interfaces, and paves the way to more accuratesimulation of many materials.

Modelling the photochrome-TiO2 interface with Bethe-Salpeter and TD-DFT methods