Event interval: Single day event
Campus location: Chemistry Building (CHB)
Campus room: CHB 102
Accessibility Contact: chem59x@uw.edu
Event Types: Lectures/Seminars
Link: https://yang.chem.wisc.edu/

Constrained Nuclear-Electronic Orbital (CNEO) Framework: Describing Hydrogen-Related Chemistry with Energy Surfaces Incorporating Nuclear Quantum Effects

Assistant Professor Yang Yang – Chemistry, University of Wisconsin, Madison

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 and efficiently describing nuclear quantum effects in more complex chemical processes and biological systems.