Review on Modeling of Sigma-Holes

published 2016-02-04

I've been involved in computer calculations of halogen bonding for quite some time. In fact, a large part of my doctoral thesis was about halogen bonds and their sigma-holes. I was asked to contribute with a paper into a special issue of Chemical Reviews about noncovalent interactions, and finally - the first week in February - it appeared online. No doubts it is the most extensive article I've written so far and I'm trying to hold back being proud.

Computer modeling of halogen bonds and other sigma-hole interactions

With Pavel Hobza we summarize what has happened in the field of halogen bonding and other sigma-hole interactions during the last decade. We focused on computational studies, methods comparison and theory of such noncovalent bonding. Another more general review called "The Halogen Bond" published in the same journal less than a week ago confirms that the topic is hotter than hot.

Recent Publication:

2016
Computer modeling of halogen bonds and other sigma-hole interactions