Theoretical and experimental investigation of crown/ammonium complexes in solution. - Andreas J. Achazi; Larissa K. S. von Krbek; Christoph A. Schalley; Beate Paulus (J. Comput. Chem., 2016)

A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates - A rationale of the diastereoselectivity. - Andreas J. Achazi; Dirk Andrae; Hans-Ulrich Reissig; Beate Paulus (J. Comput. Chem., 2017)

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)

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)