Accurate quantum-chemical description of gold complexes with pyridine and its derivatives. - Doreen Mollenhauer; Johannes Flob; Hans-Ulrich Reissig; Elena Voloshina; Beate Paulus (J. Comput. Chem., 2011)

A balanced procedure for the treatment of cluster-ligand interactions on gold phosphine systems in catalysis. - Doreen Mollenhauer; Nicola Gaston (J. Comput. Chem., 2014)

Towards understanding the chemical environment effect on gold-containing clusters. - Doreen Mollenhauer; Nicola Gaston (J. Cheminformatics, 2014)

Comparative study of density functionals for the description of lithium-graphite intercalation compounds. - Olena Lenchuk; Philipp Adelhelm; Doreen Mollenhauer (J. Comput. Chem., 2019)

Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of lithium phosphorus oxynitride. - Pascal Henkel; Doreen Mollenhauer (J. Comput. Chem., 2021)

Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions. - Sebastian Schwan; Andreas J. Achazi; Ferdinand Ziese; Peter R. Schreiner; Kerstin Volz; Stefanie Dehnen; Simone Sanna; Doreen Mollenhauer (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)

Front Cover. - Andreas J. Achazi; Xhesilda Fataj; Philip Rohland; Martin D. Hager; Ulrich S. Schubert; Doreen Mollenhauer (J. Comput. Chem., 2024)

Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes. - Andreas J. Achazi; Xhesilda Fataj; Philip Rohland; Martin D. Hager; Ulrich S. Schubert; Doreen Mollenhauer (J. Comput. Chem., 2024)