Highlights with ‘oil & gas’

Catalyst selection: survival of the weakest

ADF calculations support a new mass spectrometric method to select the best catalysts from a combinatorial library in a combined experimental-theoretical study. The turnover frequency determining step for the Pd-catalyzed allylic alkylation is the nucleophilic...

Char combustion modeled with ReaxFF

Modeling the detailed chemical reaction dynamics of a complex system at the atomistic level is computationally too demanding for quantum-chemical methods and impossible with traditional force fields based on equilibrium properties. In the ReaxFF force...