Ab initio transition state searching in complex systems: Fatty acid decarboxylation in minerals (2011)
Journal Article
Geatches, D., Greenwell, H., & Clark, S. (2011). Ab initio transition state searching in complex systems: Fatty acid decarboxylation in minerals. The Journal of Physical Chemistry A, 115(12), 2658-2667. https://doi.org/10.1021/jp200106x

Because of the importance of mineral catalyzed decarboxylation reactions in both crude oil formation and, increasingly, biofuel production, we present a model study into the decarboxylation of the shortest fatty acid, propionic acid C2H5COOH, into an... Read More about Ab initio transition state searching in complex systems: Fatty acid decarboxylation in minerals.