Doreen Mollenhauer

Publication Activity (10 Years)

Years Active: 2011-2024
Publications (10 Years): 6

Top Topics

Density Function

Clustering Procedure

Top Venues

J. Comput. Chem.

J. Cheminformatics

Publications

Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer
Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes. J. Comput. Chem. 45 (14) (2024)
Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer
Front Cover. J. Comput. Chem. 45 (14) (2024)
Jan-Niclas Luy, Pascal Henkel, Daniel Grigjanis, Jannis Jung, Doreen Mollenhauer, Ralf Tonner-Zech
Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis. J. Comput. Chem. 44 (3) (2023)
Sebastian Schwan, Andreas J. Achazi, Ferdinand Ziese, Peter R. Schreiner, Kerstin Volz, Stefanie Dehnen, Simone Sanna, Doreen Mollenhauer
Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions. J. Comput. Chem. 44 (7) (2023)
Pascal Henkel, Doreen Mollenhauer
Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of lithium phosphorus oxynitride. J. Comput. Chem. 42 (18) (2021)
Olena Lenchuk, Philipp Adelhelm, Doreen Mollenhauer
Comparative study of density functionals for the description of lithium-graphite intercalation compounds. J. Comput. Chem. 40 (27) (2019)
Doreen Mollenhauer, Nicola Gaston
Towards understanding the chemical environment effect on gold-containing clusters. J. Cheminformatics 6 (S-1) (2014)
Doreen Mollenhauer, Nicola Gaston
A balanced procedure for the treatment of cluster-ligand interactions on gold phosphine systems in catalysis. J. Comput. Chem. 35 (13) (2014)
Doreen Mollenhauer, Johannes Flob, Hans-Ulrich Reissig, Elena Voloshina, Beate Paulus
Accurate quantum-chemical description of gold complexes with pyridine and its derivatives. J. Comput. Chem. 32 (9) (2011)