Education & Training

B.S. in Chemistry (2020)
Beijing Normal University
Advisor: Zhendong Li

Post-baccalaureate Research Associate (2021)
New York University, Shanghai
Advisor: William Glover

Research Interests

Broadly speaking, general electronic structure methodology development. More specifically, I’m currently implementing computational tools for molecular NMR spectroscopy into Q-Chem.

Selected Publications

Link to my Google Scholar page

First Author

1. Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field
   X. Liu†, A. Humeniuk†, W. J. Glover*
   Journal of Chemical Theory and Computation 2022, 18, 11, 6826–6839

Contributing Author

1. Analytical Harmonic Vibrational Frequencies with VV10-containing Density Functionals: Theory, Efficient Implementation, and Benchmark Assessments (Editors’ Pick)
   J. Liang, X. Feng, X. Liu, M. Head-Gordon*
   Journal of Chemical Physics 2023, 158, 20, 204109
2. An in-silico NMR Laboratory for Nuclear Magnetic Shieldings Computed via Finite Fields: Exploring Nucleus-specific Renormalizations of MP2 and MP3
   J. Wong, B. Ganoe, X. Liu, T. Neudecker, J. Lee, J. Liang, Z. Wang, J. Li, A. Rettig, T. Head-Gordon, M. Head-Gordon*
   Journal of Chemical Physics 2023, 158, 16, 164116
3. Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets (ACS Editors’ Choice)
   J. Liang†, Z. Wang†, J. Li, J. Wong, X. Liu, B. Ganoe, T. Head-Gordon, M. Head-Gordon*
   Journal of Chemical Theory and Computation 2023, 19, 2, 514-523