Computational quantum chemistry has made fantastic strides in the last 30 years. Often deep insight into all sorts of questions regarding reactions and structures of molecules has become possible. But sometimes the simplest of questions can prove incredibly difficult to answer. One such is how accurately can the boiling point of water be predicted from first principles? Or its melting point? Another classic case is why mercury is a liquid at room temperatures? The answer to that question (along with another, why is gold the colour it is?) is often anecdotally attributed to Einstein. More accurately, to his special theory of relativity.[1] But finally in 2013 a computational proof of this was demonstrated for mercury.[2] The proof was built up in three stages.
References
- A. Einstein, "Ist die Trägheit eines Körpers von seinem Energieinhalt abhängig?", Annalen der Physik, vol. 323, pp. 639-641, 1905. http://dx.doi.org/10.1002/andp.19053231314
- F. Calvo, E. Pahl, M. Wormit, and P. Schwerdtfeger, "Evidence for Low‐Temperature Melting of Mercury owing to Relativity", Angewandte Chemie International Edition, vol. 52, pp. 7583-7585, 2013. http://dx.doi.org/10.1002/anie.201302742