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.
Video of the Month
Azobenzene desorption from a silver surface involves complex dynamics determined by molecule-metal van-der-Waals interactions!
More details here.
Check out the newly accepted paper on "Tracking Metal Electrodeposition Dynamics from Nucleation and Growth of a Single Atom to Crystalline Nanoparticle", which is a collaboration with the Macpherson group.