Our Angewandte paper just came out: "The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons."
What we looked at is how open-shell character develops in polyacenes and bigger graphene nanoribbons. Some time ago I learned in basic organic chemistry that phenantren is more stable then anthracene. And interestingly this difference becomes enhanced when you move to longer chains. If you just keep adding rings in a linear fashion (forming polyacenes) you can go until five rings, reaching pentacene, and then things become really unstable. By contrast you can create longer stable phenacenes without any problem. The reason is that unpaired electrons accumulate at the zigzag edges, as shown in this TOC graphic.
There is also a German version: "Der Multiradikalcharakter ein- und zweidimensionaler Graphen-Nanobänder." Apparently the Gesellschaft Deutscher Chemiker likes to keep German as an active science language. It was kind of fun to translate it actually. Because the only German papers I ever read were from the very early times, like Hückel, Förster, Kuhn that write like quantum theory is something really new and special. So I felt a little bit like one of them. And actually I also got a free book from Wiley for my translation work: "Relativistic Quantum Chemistry".
Prediction of amine pKa values of drug-like molecules using semiempirical QM methods - take 2 - I screwed up some of the calculations describes in this post so I am starting fresh. In an earlier study we showed that pKa values could be computed fairly...
3 days ago