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Periodic calculations for PAH systems – running

Condensed sp2-systems are being investigated using periodic boundary conditions. Our goal is to investigate the effects of edge-modifications on the aromaticity of the system.

Project owner:
Szűcs Rózsa (Szervetlen és Analitikai Kémia Tanszék)
Members:
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)