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My research focuses on applying fundamental laws governing the behavior of molecules and materials to predict their real-world performance. Using state-of-the-art quantum chemical approaches as my tool set, I computationally model a wide range of molecular and condensed-matter systems: explosives, pharmaceuticals, porous materials, catalysts, nanomaterials, polymers, soft-matter, films, membranes, surfaces, interfaces, layered materials; hybrid systems: molecules interacting with substrates; and, their properties: structural, energetic, vibrational, electronic, mechanical, adsorption, diffusion. Chemical processes such as reactivity and the change of properties after exposure to external agents (e.g. durability) can also be explored. The results of my investigations can contribute to speeding up, decreasing the cost, and increasing the robustness of the development cycle of new materials and materials-dependent products.



Molecules, surfaces, crystals: A quantum chemical quest from fundamentals to applications

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Chemistry Commons



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