On the direct calculation of the free energy of quantization for molecular systems in the condensed phase. - Daan P. Geerke; Sandra Luber; Koni H. Marti; Wilfred F. van Gunsteren (J. Comput. Chem., 2009)

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. - Thomas Weymuth; Moritz P. Haag; Karin Kiewisch; Sandra Luber; Stephan Schenk; Christoph R. Jacob; Carmen Herrmann; Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2012)

Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation. - Ruocheng Han; Sandra Luber (J. Comput. Chem., 2020)

DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space. - Rangsiman Ketkaew; Sandra Luber (J. Chem. Inf. Model., 2022)

Functional analytic derivation and CP2K implementation of the SCCS model based on the solvent-aware interface. - Ziwei Chai; Sandra Luber (Comput. Phys. Commun., 2025)