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Project: Molecular crystal structure prediction with computational multiscale methods

2017-01-01 – 2022-12-31


Molecular crystal structure prediction (CSP) is an industrially relevant problem (pharma, electronics, ...) and comes in reach of state-of-the-art computational methods, as illustrated by three-yearly CSP blind tests. Computational CSP remains a non-trivial problem with fundamental challenges that will be addressed in this project. The final aim is to deliver a computational CSP methodology of interest for the pharmaceutical industry.

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