Computational Catalysis I: Methodology | AIChE

Computational Catalysis I: Methodology


Kitchin, J. R., Carnegie Mellon University

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.



Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.


Do you already own this?



AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00