The Yang Group conducts cutting-edge research in theoretical and computational chemistry, with two main areas of focus: (1) the development of advanced theoretical methods for multicomponent quantum chemistry calculations, and (2) the application of these methods to complex chemical, biological, and materials systems. Recently, the group introduced an innovative framework known as the CNEO (Constrained Nuclear-Electronic Orbital) framework, which seamlessly incorporates nuclear quantum effects into classical molecular dynamics simulations, bridging the divide between quantum and classical descriptions of nuclei. This framework has demonstrated exceptional accuracy in vibrational spectroscopy and significantly outperforms conventional DFT-based harmonic analysis and molecular dynamics approaches. It also shows great promise for studying proton, hydrogen, and hydride transfer dynamics, which play critical roles in biological processes and hydrogen-energy-related research.