Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures. - Daniel Sebastiani; Matt A. Parker (Symmetry, 2009)

Spectroscopic fingerprints of toroidal nuclear quantum delocalization via Ab Initio path integral simulations. - Ole Schütt; Daniel Sebastiani (J. Comput. Chem., 2013)

Efficient implementation and application of the artificial bee colony algorithm to low-dimensional optimization problems. - Guido Falk von Rudorff; Christoph Wehmeyer; Daniel Sebastiani (Comput. Phys. Commun., 2014)

Moment expansion of the linear density-density response function. - Arne Scherrer; Daniel Sebastiani (J. Comput. Chem., 2016)

Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC Bilayer. - Guido Falk von Rudorff; Tobias Watermann; Xiangyang Guo; Daniel Sebastiani (J. Comput. Chem., 2017)

Efficient representation of the linear density-density response function. - Christian Dreßler; Arne Scherrer; Paul Ahlert; Daniel Sebastiani (J. Comput. Chem., 2019)