Project abstract for group gagliard

Quantum Chemical and Classical Simulations of Systems Containing Transition Metals

It is now possible to study chemical systems containing transition metals and even heavier atoms like lanthanides and actinides with quantum chemical methods. This group has been active in this field and has acquired an expertise in developing and applying quantum chemical methods for the study of systems containing heavy metals. This research is strongly connected with experimental work in that it inspires possible future experiments and it confirms and/or refines existing experimental results.

The group uses MSI resources to perform calculations on the following chemical problems:

  • Homogeous and heterogeneous catalysis in energy-related processes
  • Reactivity and separation processes in nanoporous materials
  • Heavy element containing chemical systems.


A bibliography for papers acknowledging MSI resources is attached.