Month: April 2019
Amber and Senja’s work on the cover of J. Chem. Theory Comput.
News
Mace et al. present TuTraSt, a novel algorithm to predict self-diffusion of a mobile guest particle in a crystalline material. It detects the energies at which diffusion paths are formed, allowing for easy identification of diffusive systems, and furthermore partitions the potential energy field into energy basins and transitions states. This TUnnel and TRAnsition STate search algorithm permits a transition state theory (…)
Sam’s MOF nanoreactor in Nature Comm
News
Sam and Pete showed how a combined experimental and computational study can turn a MOF into a nanoreactor to make an impossible molecule. For more details see their article in Nat Comm here [su_posts order=”desc”]