Electric double-layer structure in primitive model electrolytes comparing molecular dynamics with local-density approximations

von Giera, Brian
Veröffentlicht in: Langmuir : the ACS journal of surfaces and colloids (2015)

Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species

von Matanović, Ivana
Veröffentlicht in: Journal of computational chemistry (2014)

ForceFit a code to fit classical force fields to quantum mechanical potential energy surfaces

von Waldher, Benjamin
Veröffentlicht in: Journal of computational chemistry (2010)