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Photosensitizer Simulations on the Cover


A computational investigation of a rhodium-based light-harvesting complex based on ab initio molecular dynamics simulations carried out by members of the Computational Chemistry Division is highlighted on the Cover of the latest issue of Chemical Science - the flagship journal of the Royal Society of Chemistry (RSC). The investigation provides novel insight into the dynamics of an intramolecular excitation energy transfer mechanism that can be used to activate long-lived metal centered excited states of importance for emerging photocatalytic and sustainable solar energy conversion applications. 

See the published article for further information:

Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations

Iria Bolano Losada and Petter Persson

Chem. Sci., 2023,14, 13713-13721