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Research Zernike (ZIAM) News Seminars

Marcel Swart: Quantum-chemistry approaches for molecules and materials

When:We 13-07-2016 11:00 - 12:00

Understanding and predicting reactivity and spectroscopy is at the heart of research in the fields of chemistry, biology and physics and ultimately materials. Quantum mechanics plays a major role here, including the atomic and/or molecular properties that can be derived from it for use in molecular modeling techniques. I will outline four main lines of research that are intertwined and reinforce each other: (i) development of new quantum-mechanical methods; (ii) development of molecular modeling techniques based on a physically correct ansatz for parameter determination; (ii) new approaches for accurate and efficient structure optimization, transition-state searches and molecular simulation techniques; (iv) direct application of quantum mechanics for reactivity, transition-metal chemistry and nanostructures. Applications where these four approaches have been used include the complete reactivity of fullerenes, polarization effects in nanostructures, and examples of transition-metal chemistry. Moreover, the remarkable case of the intimate connection between transition-metal chemistry and bimolecular substitution reactions in organic chemistry has been explored.

The key challenge however is to improve both the currently available quantum-mechanical methods and the molecular modeling techniques. This means both the design of new density functional approximations, and the correct parameterization of molecular modeling techniques for (transition-)metals. Directly obtaining these parameters from quantum-mechanics seems to be viable for any atom now (metal or non-metal). These new approaches open up a new computational vision of molecules and materials, which can be used for characterization, understanding and predictions.