The Yang Group’s research focuses on theoretical and computational chemistry, with two primary areas of interest: 1) developing hardcore theoretical methods in multicomponent quantum chemistry and 2) applying these methods to chemical, biological, and materials systems. Recently, the Yang Group invented a novel framework called the CNEO framework, which incorporates nuclear quantum effects into classical molecular dynamics simulations, bridging the gap between quantum and classical treatments of nuclei. This framework has proven particularly powerful in studying vibrational spectroscopy. It is also highly promising in studying proton, hydrogen, and hydride transfer dynamics, which are ubiquitous in both biological systems and hydrogen-energy-related research fields.