The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From electronic structure methods suitable to describe transition metal complexes to approaches able to simulate their nuclear dynamics under the effect of light, we give particular attention to build a bridge between theory and experiment by critically discussing the different models commonly adopted in the interpretation of spectroscopic experiments and the simulation of particular observables. Thereby, we review all the studies of excited-state dynamics on transition metal complexes, both in gas phase and in solution from reduced to full dimensionality.

Automated summary

This Perspective discusses current computational efforts in simulating the photodynamics of transition metal complexes, presenting workflows, strengths, and limitations of different contemporary approaches. It focuses on bridging theory and experiment by critically discussing various models commonly used in interpreting spectroscopic experiments and simulating specific observables. The review covers studies on excited-state dynamics of transition metal complexes in gas phase and solution, spanning from reduced to full dimensionality.