Computational materials design group

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Team leader: dr hab. Mihails Arhangelskis, prof. ucz.

Team leader’s e-mail address:m.arhangelskis@uw.edu.pl

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Brief description of the research topic:

Our group is dedicated to the computational materials discovery, through prediction of crystal structures, solid-state reactivity and functional properties of crystalline materials. Through combination of crystal structure prediction (CSP) and periodic density-functional theory (DFT) calculations we explore the structural and functional diversity of metal-organic frameworks (MOFs) and provide computationally-generated structural targets for experimental synthesis. Specifically, with the aid of CSP method we have designed new MOF materials with a potential application as solid rocket fuels.
The second pillar of our work is geared towards solid-state reactivity and functional properties of organic molecular crystals, where we look at the thermodynamics of solid-state transformations of multicomponent crystals (cocrystals), study relationships between reactivity and formation/breaking of supramolecular interactions. Insights gained from our computational studies allow us to anticipate the products of solid-state reactions before entering the laboratory and performing the corresponding experiments.

More information about the current projects, publications and work opportunities within our group can be found on the website www.arhangelskis.org