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Deactivation of excited states in transition metal complexes: Insight from computational chemistry

C. Sousa, M. Alías, A. Domingo, C. de Graaf.
Chem. Eur. J. 25 (2019) 1152-1164.

State of the art computational methodologies to study the excited-state decay dynamics in transition metal materials.

Investigation of the excited state decay dynamics of transition-metal systems is a crucial step for the development of photoswitchable molecular based materials with applications in growing fields as energy conversion, data storage, or molecular devices. An overview is presented of the state-of-the-art methodologies available to address the several aspects that have to be incorporated to properly describe the deactivation of excited states in transition-metal complexes.