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Theoretical and Computational Surface Chemistry

Our research focuses on the theory and simulation of molecular reactions on surfaces and in materials. We study the structure, composition, and reactivity of molecules interacting with solid surfaces. Using quantum mechanical simulation methods, such as Density-Functional Theory, our goal is to find a detailed understanding of the explicit molecular-level dynamics of molecular reactions as they appear in heterogeneous catalysis, photochemistry and nanotechnology. Our method development efforts target the efficient simulation of nonadiabatic and quantum effects in large surface-adsorbate systems, complex surface nanostructures, and gas-surface dynamics.

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Video of the Month

Azobenzene desorption from a silver surface involves complex dynamics determined by molecule-metal van-der-Waals interactions!

More details here.

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Research Opportunities

  • URSS undergraduate research opportunities available. Please contact us early in the new year.
  • General inquiries for research opportunities at the Master's, PhD and PostDoc level are always welcome. Contact us via Email!

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News

Fri 21 Dec '18
G'day mates! We just received funding for a collaboration project with Monash University in Australia.

The Monash-Warwick Alliance has awarded us with £15k from their Catalyst Fund for a collaborative project with Prof. Katya Pas (Monash), Prof. Julie MacPherson (Warwick), and Prof. Douglas MacFarlane (Monash) to develop simulation methodology for electrocatalysis applications in ionic liquids.