Highlights with ‘oil & gas’

COSMO-SAC-2013: Improved thermodynamic properties predictions

Xiong, Sandler, and Burnett (Chemical Engineering, University of Delaware) recently reported a new COSMO-SAC-2013 model, with parameters also available for the COSMO-RS implementation in ADF. With a single set of universal parameters, COSMO-SAC-2013 provides higher accuracy than previous...

Relativistic DFT locates 13C NMR signal of dirhodium carbene

DFT predictions by Jochen Autschbach helped to characterize a long sought-after dirhodium donor-acceptor carbene, an important reaction intermediate in various organic transformations. The NMR modules in ADF, by Jochen and others, was used to calculate the...

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...