Small molecule activation by transition metals in complex environments.

SNIC 2022/5-650


SNIC Medium Compute

Principal Investigator:

Mårten Ahlquist


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10404: Inorganic Chemistry

Tertiary Classification:

10402: Physical Chemistry



Activation of small molecules such as methane, water and carbon dioxide is important for applications related to renewable energy. We have previously used density functional theory to study transition metals that are capable of converting these small molecules to other forms in order to e.g. store solar energy in the form of a chemical bond. Recently we have expanded into using dynamics, and have developed new force fields that can be used for studies of molecular transition metal catalysts in classical molecular dynamical simulations. The initial results are very promising, and have led to publications in Angewandte Chemie in 2017, 2019 and 2021, The Journal of the American Chemical Society in 2018, 2019, and 2021, Nature Communications 2021 and Nature Catalysis 2019. Since the research area is largely unexplored we are currently expanding the project rapidly.