Today Max Lu is giving the weekly Physics Colloquium. No doubt, one thing he will talk about is how his group was able to grow large single crystals of the anatase form of TiO2 (titanium dioxide) with a large percentage of reactive facets. (It is described in this Nature paper). A key component of that work was that DFT calculations helped guide the chemical synthesis strategy.A really nice exposition of this work and its significance is given by Annabella Selloni in a Nature Materials News and Views. It contains the Figure above.
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