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Research Interests(Full Synopsis)

Our research is centered on the development of theoretical methods and their application to studies of chemical processes in materials science and biological systems. We have devoted our efforts on the development of dynamics theories to ensure realistic and accurate descriptions of large and complex systems. 

The research in materials science focuses on two areas. The first area is the study of transition metal nanoparticles, Ru, Rh, Pd, Os, Ir, Pt, Cu, Ag, Au, Mo, as well as the alloys, PtAu, PtVFe, as potential nanoscale information storage materials and as catalysts for reactions such as adsorption and dissociation of nitrogen oxide and methane. The second focus is to understand the intermolecular formed in a self-assembled monolayer (SAM), particularly the formation of hydrogen bonding network. This understanding is important to better control the supramolecular organization.

The research in developing fluorescence sensors aims to detect molecules, such as glucose metabolites, with great sensitivity and selectivity. The interest in biological systems also includes studies of the Gramicidin A trans-membrane channel that plays an important role in proton transfer processes. The research experience prepares students to pursue a career in chemical industry, drug design companies, computer software companies, and beyond.

Selected Publications

C. Song, Q. Ge, and L. Wang, J. Phys. Chem. B 109(2005)22341-22350: “DFT studies of Pt/Au bimetallic clusters and their interactions with the CO molecule”

T. Pawluk, Y. Hirata, and L. Wang, J. Phys. Chem. B 109(2005)20817-20823: “Studies of iridium nanoparticles using density functional theory calculations”

L. Xiao and L. Wang, Chem. Phys. Lett. 392(2004)452-455: “From planar to three-dimensional structural transition in gold clusters and the spin-orbit coupling effect”

Y. Cao, Q. Ge, D. J. Dyer, and L. Wang, J. Phys. Chem. B 107(2003)3803-07:  “Steric effects on the adsorption of alkylthiolate self-assembled monolayers on Au(111)”

L. Wang, Chem. Phys. Lett. 383(2004)62-66: “The accuracy of the quantum/classical time-dependent self-consistent field treatment to reaction dynamics of large systems”