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)

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)