Accurate prediction of chemical reactions in solution is challenging for current state-of-the-
art approaches based on transition state modelling with density functional theory. Models …

The mechanistic analysis in heterogeneous catalysis is based on listing all elementary steps
and evaluating explicitly their energies. To this end, computational models based on Density …

Understanding the dynamics of reactive mixtures still challenges both experiments and
theory. A relevant example can be found in the chemistry of molecular metal-oxide …

Recently, a tellurium-based chalcogen-bond-catalyzed nitro-Michael reaction was reported
(Angew. Chem. Int. Ed. 2019, 58, 16923), taking advantage of the strong Lewis acidity of the …

Multiscale techniques integrating detailed atomistic information on materials and reactions
to predict the performance of heterogeneous catalytic full-scale reactors have been …

Mechanochemistry is an emerging field with many potential applications in sustainable
chemistry. But despite the growing interest in the field, its underlying mechanistic …

Many transition-metal complexes MLn decompose diazo compounds N2═ CR1R2
generating metal-carbenes LnM═ CR1R2 which transfer the carbene group to other …

The Breslow intermediate is key to several NHC-organocatalyzed reactions. However,
accessing the Breslow intermediate via a direct intramolecular hydrogen atom transfer (HAT) …

DFT models have been repeatedly demonstrated to be able to supply fundamental
information on chemical processes through molecular insights into their mechanism and …

Transition metal-catalyzed reversible hydrogenation of CO2 to formate in aqueous solutions
under ambient conditions is an attractive environmentally friendly strategy for the storage …