Influence of hydrogen bonding on the structure of the (001) corundum-water interface. Density functional theory calculations and Monte Carlo simulations

von Janeček, Jiří
Veröffentlicht in: Langmuir : the ACS journal of surfaces and colloids (2014)

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

von Réal, Florent
Veröffentlicht in: Journal of computational chemistry (2013)

Hydration of mineral surfaces probed at the molecular level

von Flörsheimer, Mathias
Veröffentlicht in: Langmuir : the ACS journal of surfaces and colloids (2008)

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

von Kaupp, Martin
Veröffentlicht in: Journal of computational chemistry (2002)