Small molecule activation by transition metals in complex environments.

NAISS 2024/5-43


NAISS 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



We are currently expanding our efforts on small molecule activation. We have developed methodologies that allow for modelling of reactions in highly complex environments, including MOFs, at solid liquid interfaces, and most recently we are trying to expand into describing environment effects on reactions at single atom catalysts, where a metal is embedded into a surface. For these computations we will need to first map out reaction mechanisms using DFT and post-Hartree-Fock methods. We then need to parameterize classical models so that we can describe the environment fully dynamically. In this way we can study effects of different solvents, ions and other additives on reaction steps in solution, at surfaces, and at different locations in MOFs. We are currently developing a method for generating starting force fields and topologies for MOFs which will allow for much shorter idea to start of simulation times. We are aiming at shortening that time from months to weeks in the first stage. This rapid input generation will allow for modelling of diffusion, reactions, electron transfer rates, etc at a much larger scale than has been done before. Our tetralith allocations have been key to these very successfull projects and since more students are joining the group our needs are increasing.