Appoaches: Multireference calculations using COLUMBUS in comparison with DFT

Collaboration partners: Francisco B. C. Machado (Instituto Technológico de Aeronáutica, São José dos Campos, Brazil), Miklos Kertesz (Georgetown University, Wahington, D.C., USA)

The search for pancake bonding in stacked biradicaloid PAH oligomers

Hans Lischka and Miklos Kertesz

Phenalenyl dimer as prototype

Zh. Cui, M. Wang, H. Lischka, M. Kertesz
Unexpected charge effects strengthen pi–stacking pancake bonding
J. Am. Chem. Soc. Au, 1 (2021) 1647–1655

The polyradical character of graphene nanoflakes

F. Plasser, H. Pašalić, M. H. Gerzabek, F. Libisch, R. Reiter, J. Burgdörfer, Th. Müller, R. Shepard and Hans Lischka, Angew. Chem. Int. Ed. 2013, 52, 2581–2584

The polyradicaloid character of heptazethrenes

Heptazethrenes and Clar’s aromatic sextet rule A. Das, Th. Müller, F. Plasser and H. Lischka

J. Phys. Chem. A 120 (2016) 1625-1636

Density of effectively unpaired electrons from MR-AQCC calculations

Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations

unpaired electron density

R. Nieman, N. J. Silva, A. J. A. Aquino, M. M. Haley, and H. Lischka

J. Org. Chem. 85 (2020) 3664