Staff information

Xiaosong Li

Chemical Physics & Analysis
Joint Appointment

Liu A., M. Chow, A. Wildman, M.J. Frisch, S. Hammes-Schiffer, and X. Li. 2022. "Simultaneous Optimization of Nuclear-Electronic Orbitals." Journal of Physical Chemistry A 126, no. 39:7033-7039. PNNL-SA-177723. doi:10.1021/acs.jpca.2c05172
Wildman A., Z. Tao, L. Zhao, S. Hammes-Schiffer, and X. Li. 2022. "Solvated Nuclear-Electronic Orbital Structure and Dynamics." Journal of Chemical Theory and Computation 18, no. 3:1340-1346. PNNL-SA-169381. doi:10.1021/acs.jctc.1c01285

Cruzeiro V., A. Wildman, X. Li, and F. Paesani. 2021. "Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water." The Journal of Physical Chemistry Letters 12, no. 16:3996-4002. PNNL-SA-159614. doi:10.1021/acs.jpclett.1c00486
Zhao L., A. Wildman, F. Pavosevic, J.C. Tully, S. Hammes-Schiffer, and X. Li. 2021. "Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics." The Journal of Physical Chemistry Letters 12, no. 14:3497-3502. PNNL-SA-161048. doi:10.1021/acs.jpclett.1c00564

Jones B.M., H. Hu, A. Alexandrov, W.T. Smith, A.E. Clark, X. Li, and T.M. Orlando. 2020. "Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces." The Journal of Physical Chemistry Letters 11, no. 23:10088-10093. PNNL-SA-155758. doi:10.1021/acs.jpclett.0c02911
Lu L., A. Wildman, A.J. Jenkins, L. Young, A.E. Clark, and X. Li. 2020. "The "Hole" Story in Ionized Water from the Perspective of Ehrenfest Dynamics." The Journal of Physical Chemistry Letters 11, no. 22:9946-9951. PNNL-SA-157235. doi:10.1021/acs.jpclett.0c02987
Pavosevic F., Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer. 2020. "Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations." The Journal of Physical Chemistry Letters 11, no. 15:6435-6442. PNNL-SA-158414. doi:10.1021/acs.jpclett.0c01891
Zhao L., A. Wildman, Z. Tao, P.E. Schneider, S. Hammes-Schiffer, and X. Li. 2020. "Nuclear-Electronic Orbital Ehrenfest Dynamics." Journal of Chemical Physics 153, no. 22:article 224111. PNNL-SA-156782. doi:10.1063/5.0031019
Zhao L., Z. Tao, F. Pavosevic, A. Wildman, S. Hammes-Schiffer, and X. Li. 2020. "Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation." The Journal of Physical Chemistry Letters 11, no. 10:4052-4058. PNNL-SA-152537. doi:10.1021/acs.jpclett.0c00701

Liu H., A.J. Jenkins, A. Wildman, M.J. Frisch, F. Lipparini, B. Mennucci, and X. Li. 2019. "Time-dependent Complete Active Space Embedded in Polarizable Force Field." Journal of Chemical Theory and Computation 15, no. 3:1633-1641. PNNL-SA-142314. doi:10.1021/acs.jctc.8b01152
Stetina T.F., S. Sun, D. Lingerfelt, A.E. Clark, and X. Li. 2019. "The Role of Excited-State Proton Relays on the Photochemical Dynamics of Water Nanodroplets." The Journal of Physical Chemistry Letters 10, no. 13:3694-3698. PNNL-SA-143018. doi:10.1021/acs.jpclett.9b01062