On the molecular mechanism of non-radiative decay in nitrobenzene and the unforseen molecular challenges this small molecule holds for electronic structure theory

This lengthy title is from our recently published paper that had been mentioned earlier in this blog. Amongst with some other things, this paper or rather the work that went into it also was the reason for the long pause since the last post. Now that it finally completed the process of publication, I will continue with a tutorial on how I look at molecules with the tools of a theoretical chemist.
There will be multiple posts on this topic in the upcoming weeks, but first, here is the link:

http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01232a

So long!