Chi Zhang

Chi Zhang is a Ph.D. candidate in Chemistry at the California Institute of Technology working with Prof. William A. Goddard III. His research combines quantum chemistry, molecular simulation, and computational modeling to understand chemical reactivity across homogeneous catalysis, biocatalysis, and biomolecular systems. His current work spans density functional theory (DFT), molecular dynamics (MD), and structure-based modeling, with applications ranging from transition-metal catalysis and enzyme engineering to GPCR–ligand interactions. He is particularly interested in uncovering reaction mechanisms, predicting selectivity, and developing computational workflows that bridge fundamental chemistry with molecular design. Before joining Caltech, Chi received his B.S. in Chemistry from the University of Science and Technology of China (USTC), where he conducted research in asymmetric catalysis and organometallic chemistry. He also worked with Prof. Tobin Marks at Northwestern University, Prof. Leo Liu at Southern University of Science and Technology, and Prof. Ken Houk at UCLA. Beyond research, he enjoys developing Python tools to automate computational workflows and improve reproducibility. His long-term goal is to integrate electronic structure theory, molecular simulation, and machine learning to accelerate molecular discovery in catalysis and drug design.