The quest to simulate excited-state dynamics of transition metal complexes

TL;DR

This paper reviews current computational methods for simulating the excited-state dynamics of transition metal complexes, highlighting workflows, strengths, limitations, and their connection to experimental spectroscopic data.

Contribution

It provides a comprehensive overview of electronic structure and nuclear dynamics approaches for transition metal complexes, emphasizing the integration of theory and experiment.

Findings

Comparison of electronic structure methods for transition metals

Analysis of nuclear dynamics simulation techniques

Discussion of models used in spectroscopic interpretation

Abstract

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 lay 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