Quantum Chemical Modeling; Molecular Simulation and Multiscale Modeling; AI/Machine Learning for Chemical and Material Research; Biological Transport and Systems Modeling
Dr. Kaihang Shi is currently an Assistant Professor in the Department of Chemical and Biological Engineering at the University at Buffalo (UB). He leads the Digital Porous Materials Laboratory. His research group leverages machine learning, atomistic simulations (molecular dynamics and Monte Carlo simulations), statistical mechanics, and mathematical modeling to gain a fundamental understanding of molecular adsorption, reaction, and transport in porous media, aiming to push the boundaries of discovery, design, and characterization of novel nanoporous materials and confined systems for energy, sustainability, and healthcare applications.
Prior to joining UB in 2023, Dr. Kaihang Shi was a postdoctoral scholar with Prof. Randall Snurr in the Department of Chemical and Biological Engineering at Northwestern University. His postdoctoral research was centered on computational studies of metal-organic frameworks. Dr. Shi completed his Ph.D. in Chemical Engineering at North Carolina State University (NCSU) with Profs. Keith Gubbins and Erik Santiso where he studied the statistical mechanics of thin adsorbed films on solid substrates and in nanoporous materials. Prior to his Ph.D., he completed his B.E. in Polymer Materials and Engineering at East China University of Science & Technology (ECUST) in China.