Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

Insights into the components of MAO mixtures

Gas Solubility in Ionic Liquids

COSMO-SAC-2013: Improved thermodynamic properties predictions

Relativistic DFT locates 13C NMR signal of dirhodium carbene

Catalyst selection: survival of the weakest

Char combustion modeled with ReaxFF