Photoinduced Charge Separation in Organic Photovoltaics: Effect of Dispersion

A ReaxFF force field for sodium intrusion in graphitic cathodes

A general Pd-catalyzed pathway to β-lactams

Surface activation of MAO

Relativistic and dispersion effects on O2 activation by metallic nanoparticles

Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

Insights into the components of MAO mixtures

Modeling Ditopic ion-pair receptors with ADF and QUILD

Quantitative AFM with CO-terminated tips

Modeling the hydrogen bonds, pi-stacking and solvent effects in DNA