The annual C&E News poll on “molecules of the year” is under way and you are encouraged to vote for one. Having taken a quick look at each of the candidates, I normally see if I can add any “value” to the originals by performing appropriate calculations (e.g. [1] and many others). This year, I cannot help but note that most of the candidates already report pretty good quality calculations of this type, thus limiting my scope for adding such value. It is a sign of the times that appropriate modelling is now a sine qua non for reports of many novel and interesting new molecules. In the citations below, I have taken the liberty of adding related references for some earlier precedents from our own work.‡ (more…)
References
- H. Rzepa, "Molecules of the Year 2024: A crystal structure perspective on anti-Bredt olefins.", 2025. https://doi.org/10.59350/dxkyx-8nb67