Professor Yang Yang

Professor Yang Yang
Department of Chemistry
University of Wisconsin- Madison
Abstract

Constrained Nuclear-Electronic Orbital (CNEO) Framework: Accurate Vibrational Spectra and Hydrogen Transfer Reaction Rates from Efficient Incorporation of Nuclear Quantum Effects

Nuclear quantum effects play a crucial role in various chemical and biological processes, but accurately incorporating them into large-scale molecular simulations remains challenging. Recently, we developed a new quantum chemistry and molecular dynamics framework called constrained nuclear- electronic orbital (CNEO) framework, which enables the accurate and efficient inclusion of nuclear quantum effects in quantum chemistry calculations and molecular dynamics simulations. Using CNEO molecular dynamics (CNEO- MD), we calculated the vibrational spectra of a series of molecular systems and found that it significantly outperforms conventional ab initio molecular dynamics (AIMD), especially for vibrational modes characterized by substantial hydrogen motion. Moreover, by integrating the CNEO framework with transition state theory (TST), we demonstrated that the resulting CNEO-TST significantly outperforms conventional TST in predicting hydrogen transfer reaction rate constants, while maintaining a similar computational cost. Additionally, our recent development of CNEO excited-state theories and CNEO hybrid quantum mechanics/molecular mechanics (QM/ MM) approaches demonstrated the strong potential of the CNEO framework for accurately describing nuclear quantum effects in more complex chemical processes and biological systems.

Yang Yang

Professor Yang is currently an Assistant Professor in the Department of Chemistry at the University of Wisconsin-Madison. He earned his bachelor’s degrees in chemistry and physics from Peking University in 2011, followed by a Ph.D. in 2016 under Dr. Weitao Yang at Duke University. Afterward, he performed postdoctoral research with Dr. Sharon Hammes-Schiffer at the University of Illinois Urbana-Champaign and Yale University before joining the faculty at UW-Madison in 2019. Professor Yang’s research primarily focuses on the development of methods within multicomponent quantum theory to describe systems with significant nuclear quantum effects. His group has recently pioneered a novel framework for molecular dynamics simulations that accurately and efficiently incorporates nuclear quantum effects. In recognition of his innovative contributions, Yang received the NSF CAREER Award in 2022.

Hosted by Professor Don Truhlar