Questions tagged [catalysis]

Questions involving catalysis - the process of increasing the rate of a chemical reaction by adding a substance which is not consumed in the catalyzed reaction and can continue to act repeatedly.

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What does B3LYP do well? What does it do badly?

I have seen a general criticism of B3LYP in computational chemistry (especially with the 6-31G* basis set). I would like to know some of the more/less obvious problems that occur when using it and ...
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2answers
151 views

How to model heterogeneous catalysis?

Heterogeneous catalysis is known to be very important: Approximately 35% of the world's GDP is influenced by catalysis. The production of 90% of chemicals (by volume) is assisted by solid catalysts....