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KOSK-Katalyse og organisk syntetisk kjemi

Reaction mechanism elucidations in carbocation mediated hydrocarbon reactions over acidic zeolite type catalysts

Awarded: NOK 0.19 mill.

This project supports the running cost for a commercial program package from Accelrys, specially designed for modeling heterogeneous catalysis and material science. In modern chemical research it is a prerequisite to combine the power of experimental kn owledge with insight obtained from a quantum chemical description of the system under investigation. Theoretical calculations make it possible to interpret complex experimental results like IR-patterns of a reacting system, it might provide in formation t hat are not directly observable, like the structure and energy of reaction transition states. And it provides a visualization and insight on an atomic level that enables the researcher to design new experiments. It is important that students are trained in this way of performing their research. Catalysis is in its nature special in the broad range of methods in use. Learning to use theoretical tools is as demanding as learning to operate an advanced experimental instrument. It is in this respect a huge difference to use low cost or free packages (which we also use) and a commercial package.

Funding scheme:

KOSK-Katalyse og organisk syntetisk kjemi

Thematic Areas and Topics

No thematic area or topic related to the project