Zwitterionic functional materials 

Zwitterionic molecules possess cationic and anionic groups connected. This unique structure gives unique chemical and physical features that can be used to design advanced functional materials for biological, chemical, medical and energy applications. 

Our group is investigating mechanisms that can be used to connect macroscopic performance of zwitterionic functional materials with their molecular structures and microscopic conformations. At the same time, we are developing machine learning methods that can accelerate the discovery of materials with desired properties.

Shao, Q.; Jiang, S. Y., Molecular Understanding and Design of Zwitterionic Materials. Adv. Mater. 2015,27(1):15-26.

Zwitterionic energy materials

Binders for next-generation baterries 

Binders connect active materials in electrodes, ensuring the electrochemical and mechanical stability of batteries. Scientists are developing new active materials that can enhance the energy density of batteries by several orders. However, current binders such as PVDF are not compatible with these new active materials. We are investigating molecular-level mechanisms that control macroscopic performance of binders and designing new binders that enable the utilization of these high-energy-density active materials.

Nano-bio Interfaces

Nanomaterials have been widely used for various medical and biological applications. Many applications rely on their interactions with biomolecules such as proteins, DNAs and sugars. A long-standing question is how nanomaterials and biomolecules interfere with each other and how this interference relate to the chemicophysical properties of nanomaterials, the features of biomolecules and their solvent environment. We are seeking pieces that can fill this knowledge gap using computational approaches.

Allosteric effect of nanoparticles on proteins

Shao Q.; Hall C. K., Allosteric Effects of Gold Nanoparticle on Human Serum Albumin, Nanoscale 2017, 9(1):380-390

selective binding of molecules on nanoparticles

Shao Q.; Hall C. K., Selectivity of Glycine for Facets on Gold Nanoparticles, J. Phys. Chem. B 2017, 122 (13), 3491-3499