Corrected small basis set Hartree-Fock method for large systems. - Rebecca Sure; Stefan Grimme (J. Comput. Chem., 2013)

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory. - Rebecca Sure; Ralf Tonner; Peter Schwerdtfeger (J. Comput. Chem., 2015)

From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980. - Lukas N. Wirz; Ralf Tonner; Andreas Hermann 004; Rebecca Sure; Peter Schwerdtfeger (J. Comput. Chem., 2016)

Towards a converged strategy for including microsolvation in reaction mechanism calculations. - Rebecca Sure; Moad el Mahdali; Alex Plajer; Peter Deglmann (J. Comput. Aided Mol. Des., 2021)