Dr. Juan Shen

Development of a microscopic theory for the growth of nanostructures in the EBID (electron beam induced deposition). Establish a theoretical framework for processes involved in electron beam induced deposition (EBID) using W(CO)6 and MeCpPtMe3 as precursors. Electronic properties for strongly correlated oxide systems and superconductors such as oxygen-deficient SrTiO3 surface slabs .

Strongly correlated oxide systems in a low dimension. Applying first-principles calculation in collaboration with experimental research on characterization and analysis Synchrotron light source, scanning probe microscopy and low temperature electrical transport, understanding two dimensional electron gas in the low dimensional oxide systems.

Theoretical surface science, industrial heterogeneous catalysis. Electronic structure calculations over transition metal surfaces, transition state searching, activation barriers and binding strength of intermediates on the different materials simulations. The focuses is on atomic-scale understanding of the key processes occurring during the NO decomposition reaction over heterogeneous catalysts and computationally screen for new direct NO decomposition catalysts.

Theoretical Study of the Nonlinear Optical Properties of Silsesquioxanes and Tetraalkylammonium Halide/Carbon Tetrabromide. Structural modeling, theoretical excited state properties, electronic absorption spectra and third-order nonlinear optical polarizabilities.