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Fundamental and Computational Sciences Directorate

Staff information

Xiaosong Li

Chemical Physics Theory Team
Joint Appointment
Pacific Northwest National Laboratory
PO Box 999
MSIN:
Richland, WA 99352

PNNL Publications

2021

  • 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

2020

  • 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

2019

  • 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

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