High-Accuracy Computational Chemistry Group


Our group has been utilizing and developing computational methods to provide accurate information of molecules and biomolecules.

Recent accomplishments include:

  1. High accuracy predictions of ca. 20 widely used spectroscopic properties with theory-versus-experiment correlation coefficient R² around 0.99

  2. High accuracy structure refinement and determination of active sites of >20 metalloproteins, covering numerous electronic states, reaction states, and metal environments

  3. Numerous novel accurate mechanistic information and relevant molecular design guidelines for enzymatic reactions, drug actions, and catalytic reactions.

With the support from NIH and NSF and other sources, our current research is to obtain unprecedented structural and mechanistic information of the formation, conversion, and detection of small signaling molecules with widespread biomedical significance, and to uncover reaction mechanisms and molecular design guidelines for sustainable, atom-economic, highly selective, biomimetic metal catalysts for organic synthesis of molecules of biomedical interest and transformation of harmful molecules.

Research Areas

  • Computational Chemistry

  • Biophysical Chemistry

  • Bioinorganic Chemistry

  • Catalytic Chemistry


Dr. Yong Zhang
Lab 111