GRAPHENE, GRAPHENE DEFECTS AND POLYRADICAL SYSTEMS
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
Heptazethrenes and Clar’s aromatic sextet rule A. Das, Th. Müller, F. Plasser and H. Lischka
Density of effectively unpaired electrons from MR-AQCC calculations
unpaired electron density
R. Nieman, N. J. Silva, A. J. A. Aquino, M. M. Haley, and H. Lischka
