Complete active space analysis of a reaction pathway Investigation of the oxygen-oxygen bond formation

von Han, Ruocheng
Veröffentlicht in: Journal of computational chemistry (2020)

M(O)V(I)P(AC) vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

von Weymuth, Thomas
Veröffentlicht in: Journal of computational chemistry (2012)

On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

von Geerke, Daan P
Veröffentlicht in: Journal of computational chemistry (2009)