Postdoc in Bond Decompositions of Chemical Simulations - DTU Chemistry

Opportunity summary

These days, the inner workings of molecules and materials can be probed and modelled by advanced simulation tools on modern computer architectures. However, the routine applications of the overwhelming majority of all such tools in existence today yield properties that fail to map to bonds, the entities of main interest to most of synthetic chemistry. To that end, BONDS – a new long-term project funded by the Novo Nordisk Foundation and led by Assoc. Prof. Janus Juul Eriksen @ DTU Chemistry – revolves around the development of new decompositions of molecular properties into local contributions that can provide key insight into the role of individual functional groups and the bonds that link these. The BONDS project has as its ambition to develop novel, interpretative computational tools capable of providing answers to some of today’s most pressing grand challenges in the domains of chemistry and life sciences at large. We are offering a 2y-postdoc position for a talented, motivated, and ambitious candidate to help develop these new manners by which to promote bonds as kernels in the interpretation of chemical simulations. For this purpose, novel theory and simulation software will need to be developed, and this specific call for a postdoctoral scholar is concerned with the development of novel machine-learned approaches to this general problem in chemistry1 …

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