School of Molecular Sciences

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Alexandra Nemkevich


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Alexandra Nemkevich

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Thesis

Molecular Dynamics simulations of organic molecular crystals

Summary

Organic molecules in crystals are not static, but dynamic: they take part in thermal motion (all atoms) and molecular motion (motion of entire molecules or parts of molecules within the crystal). There are indications that dynamics of molecules in crystals is connected with their bulk properties. The aim of this project is to investigate this motion using molecular modeling.

Why my research is important

Knowing more about molecular motion can help better determine crystal structures, understand bulk properties of crystals and design materials with specific characteristics. It is also important in understanding the interactions and activity of biomolecules.