Zhe Liu

Zhe Liu, Yiwen Wang, Yuzhe Zhang, Nan Yang, and Yang Yang. Characterizing Infrared Spectra of OH–·(H2O)2 and OH–·(H2O)3 With Constrained Nuclear-Electronic Orbital Molecular Dynamics. Vol. 129, no. 43, J. Phys. Chem. A, 2025, pp. 9883-94.

Zhe Liu, Zehua Chen, and Yang Yang. Nonadiabatic Dynamics With Constrained Nuclear-Electronic Orbital Theory. Vol. 16, no. 25, J. Phys. Chem. Lett., 2025, pp. 6559-6.

Yuzhe Zhang, Zhe Liu, and Yang Yang. Finite-Temperature Double Proton Transfer in Formic Acid Dimer via Constrained Nuclear-Electronic Orbital Molecular Dynamics: Lower Barriers and Enhanced Rates from Nuclear Quantum Delocalization. Vol. 21, no. 11, J. Chem. Theory Comput., 2025, pp. 5400-8.

Kenneth Wilson, William Styers, Samuel Wood, R. Claude Woods, Robert McMahon, Zhe Liu, Yang Yang, and Etienne Garand. Spectroscopic Quantification of the Inverted Singlet–Triplet Gap in Pentaazaphenalene. Vol. 146, no. 23, J. Am. Chem. Soc., 2024, pp. 15688-92.