Aleksandr Blekh

"Computational Materials Science - Properties-focused Materials Prediction / Discovery" 2 posts Sort by created date Sort by defined ordering View as a grid View as a list

Tuning Reactivity, Electronic Structure and Properties via Pressure: Predicting Novel Superconductors

Awarded NSF grant for computational design of new materials with specific desired properties (in this case, superconductivity). The award is interesting not only due to belonging to the highly important category of computational materials design and the topic of materials under high pressure, but also due to its connection to supporting development of the XtalOpt, an open source software for evolutionary crystal structure prediction (implemented as an extension to the Avogadro open source molecular editor and viewer).

0 comments 0 reposts

From computational discovery to experimental characterization of a high hole mobility organic crystal

Interesting paper, which might be a good example toward developing generalized computational materials discovery workflows.

0 comments 0 reposts