Highlights with ‘Reactivity’

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...

Diels-Alder reactions with Ti2C2@C78, M3N@C78, and C78

In a recent paper in Chemistry – a European Journal researchers from Girona and LA have studied the Diels-Alder reactivity of the endohedral metallofullerene Ti2C2@C78. Functionalized fullerenes have potentially important applications in non-linear optics, molecular...

Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

ADF developer Johannes Neugebauer and his co-workers have showcased new methodologies within the Frozen-Density Embedding (FDE) framework. With FDE, much larger systems can be studied than with traditional DFT. Furthermore, as densities can be localized...