Small molecule activation by transition metals in complex environments.

NAISS 2024/6-26


NAISS Medium Storage

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



Our group has been growing and we are in need of additional resources. 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 lead to publications in Angewandte Chemie in 2017 and Journal of the American Chemical Society in 2018, 2019, and Nature Catalysis 2019. Since the research area is largely unexplored we are currently expanding the project rapidly. We run significant amounts of MD simulations we generate significant amounts of data and therefore we need a reasonably large storage.