Computational Chemistry. - Ralf Tonner; Gernot Frenking (High Performance Computing in Science and Engineering, 2006)

From Molecules to Thin Films: GaP Nucleation on Si Substrates. - Andreas Stegmüller; Ralf Tonner (High Performance Computing in Science and Engineering, 2013)

Quantitative investigation of bonding characteristics in ternary Zintl anions: Charge and energy analysis of [Sn2E152(ZnPh)]- (E15 = Sb, Bi) and [Sn2Sb5(ZnPh)2]3-. - Marc Raupach; Stefanie Dehnen; Ralf Tonner (J. Comput. Chem., 2014)

Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms. - Lukas Wirz; Ralf Tonner; James Avery; Peter Schwerdtfeger (J. Chem. Inf. Model., 2014)

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)

Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). - Jaita Banerjee; Stefan Behnle; Martin C. E. Galbraith; Volker Settels; Bernd Engels; Ralf Tonner; Reinhold F. Fink (J. Comput. Chem., 2018)

Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces. - Jan-Niclas Luy; Mahlet Molla; Lisa Pecher; Ralf Tonner (J. Comput. Chem., 2021)

Chemical bonding of HF, HCl, and H 2 O onto YF 3 surfaces: Quantification by first principles. - Jennifer Anders; Henrik Wiedenhaupt; Florian Kreuter; Ralf Tonner-Zech; Beate Paulus (J. Comput. Chem., 2023)

Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis. - Jan-Niclas Luy; Pascal Henkel; Daniel Grigjanis; Jannis Jung; Doreen Mollenhauer; Ralf Tonner-Zech (J. Comput. Chem., 2023)

Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysis. - Toni Oestereich; Ralf Tonner-Zech; Julia Westermayr (J. Comput. Chem., 2024)

Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities. - Raza Ullah Khan; Ralf Tonner-Zech (J. Comput. Chem., 2025)