This session focuses on the use of computational methods in catalysis. The session is currently focused on the use of quantum mechanical and multi-scale methods in the investigations of structure-property relationships, mechanism determination and other similar topics in homogeneous and heterogeneous catalysis. Contributions on algorithms related to these efforts or that combine computational and experimental methods are welcome. Other relevant contributions will also be considered.

Catalysis and Reaction Engineering Division

Computational Molecular Science and Engineering Forum (21)