Project abstract for group gagliard

Modeling Catalysis and Gas Separation in Metal Organic Frameworks and Actinide Chemistry

It is possible to study chemical systems containing transition metals and even heavier atoms like lanthanides and actinides with quantum chemical methods. This group has been very active in this field and has acquired over the years an expertise in developing and applying quantum chemical methods for the study of systems containing transition metals and actinides.

This work is strongly connected with experimental work in the sense that it both inspire possible future experiments and it confirms and/or refines existing experimental results. It includes the calculations on the following chemical problems:

  • Actinide chemistry in condensed phase
  • Catalysis in metal organic frameworks
  • Gas separation in porous materials
  • Development of novel multireference methodsThe group employs various software packages available through MSI.

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