The Department of Chemistry at the University of North Carolina at Chapel Hill, offers a wide range of research opportunities in theoretical and experimental physical chemistry. Our program has broadened from its traditional areas of excellence in molecular chemical physics to include research activities in biophysical and materials sciences. Experimental efforts within these areas involve development and applications of state-of-the-art instrumentations, such as high-resolution ultra-fast laser systems, molecular beam techniques, multi-dimensional spectroscopies, and near-field optics, et cetera.

In addition to traditional areas of chemical theory, recent theoretical chemistry research involves development and applications of new computational methods in quantum/statistical mechanics and polymer physics for studying novel physical phenomena in a wide range of systems from nano-materials to biological membranes. Students have access to several massively parallel high-performance computers at UNC Research Computing, one of the best university computing facilities in the country.

The University of North Carolina at Chapel Hill is also home to home to a number of theoretical/computational research groups that are interested in studying exciting problems in molecular, materials, and condensed matter sciences.

Design optimization of bifacial perovskite minimodules for improved efficiency and stability

Here we report bifacial minimodules with front efficiency comparable to opaque monofacial counterparts, while gaining additional energy from albedo light.

Multi-Electron Transfer at H-Terminated p-Si Electrolyte Interfaces: Large Photovoltages under Inversion Conditions

Photovoltages for hydrogen-terminated p-Si(111) in an acetonitrile electrolyte were quantified with methyl viologen [1,1′-(CH3)2-4,4′-bipyridinium](PF6)2, abbreviated MV2+, and [Ru(bpy)3](PF6)2, where bpy is 2,2′-bipyridine, that respectively undergo two and three one-electron transfer reductions.

Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes

Here, we show that oxo and nitrido complexes of molybdenum supported by tetramesitylporphyrin (TMP) are effective precatalysts for catalytic N2 reduction to ammonia, verified by 15N2 labeling studies and other control experiments.