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Theoretical Chemistry


Research at the THEOR group is comprised of the following research themes:

Dissociative chemisorption on transition metal surfaces (Geert-Jan Kroes)

The dissociative chemisorption of a molecule on a transition metal surface represents a rate-limiting step in many heterogeneously catalyzed processes, whereby most chemicals are made. In spite of the importance of this reaction, an accurate first principles approach to modeling it does not yet exist. Challenges that theorists face are that energy transfer to surface vibrations is usually important for any reacting molecule heavier than H2, and that electronically non-adiabatic processes like electron-hole pair excitation may also have to be modeled. Read more

Modeling energy conversion dynamics at interfaces (Jörg Meyer)

Chemical reactions go hand-in-hand with an energy exchange with the environment in which they take place. Surfaces offer a variety of energy dissipation channels, constituted by the nuclear and electronic degrees of freedom of the atoms at the interface. Aiming at an improved future harvesting of energy, we are developing and applying computational methods to obtain a better fundamental understanding of interfacial energy conversion dynamics. Read more

Reactivity on interstellar ice analogues (Thanja Lamberts)

The "empty" space between the stars is actually filled with a non-homogeneous mixture composed of roughly 99% gaseous species and 1% micron-sized dust grains. A plethora of molecules have been detected in the interstellar medium, ranging from simple di-atomic molecules, to complex ones, such as sugars, amides, and polycyclic aromatic hydrocarbons. These molecules carry the elements critical to life: C, H, O, N, P, and S. Read more

Quantum dynamics of H2 on metal surfaces (Mark Somers)

This research focuses on the (Quantum) Dynamics (QD) of the reactive scattering of H2 from metal surfaces. Although we have performed QD on many different H2+metal surface system, the favorite system is the H2 on Cu(111) system. This is because for this typically activated system, the QD is actually very challenging. This is related to the QD basis set size one requires. At the same time a wealth of theoretical and experimental research has been done already. This allows us to really focus on disentangling what steps to take to achieve what we would call ‘quantum supremacy’: accurately describing the reactive scattering and diffraction of H2 from a metal surface fully quantum dynamically. Read more

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