Publications at UW-Madison

Submitted Preprints

  • Xianyuan Zhao, Zehua Chen, and Yang Yang, Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated., Available through ChemRxiv
  • Zehua Chen and Yang Yang, Transition State Theory within Constrained Nuclear-Electronic Orbital Framework: Accurate Hydrogen Atom Transfer Reaction Rates with Direct Incorporation of Quantum Nuclear Delocalization Effects., Available through ChemRxiv
  • James Langford, Yuzhe Zhang, Zehua Chen, and Yang Yang, Where is the Hidden Intramolecular H-bonding Vibrational Signal in Proline? Available through ChemRxiv