Xiao Liu

Xiao Liu, 刘虓

[‘Xiao’ is pronounced like ‘shell’]

Position: Graduate student
Office: 42 Gilman
Email: xiao_liu AT berkeley.edu

Hobbies: powerlifting/bodybuilding, movies, rock/melodic death metal music, (classical Chinese) poetry/诗词

Education & Training

Honors B.S. in Chemistry (2016-2020)
Beijing Normal University
Advisor: Zhendong Li

Post-baccalaureate Research Associate (2020-2021)
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

For a full, up-to-date list, please check my Google Scholar page.

First Author

  1. Revisiting a Large and Diverse Data Set for Barrier Heights and Reaction Energies: Best Practices in Density Functional Theory Calculations for Chemical Kinetics (2025 HOT PCCP Article, Open Access)
    X. Liu, K. Spiekermann, A. Menon, W. H. Green, M. Head-Gordon*
    Physical Chemistry Chemical Physics 2025, 27, 25, 13326-13339
  2. 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. Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
    J. Li†, J. Liang†, Z. Wang, A. Ptaszek, X. Liu, B. Ganoe, M. Head-Gordon, T. Head-Gordon*
    Journal of Chemical Theory and Computation 2024, 20, 5, 2152–2166
  2. 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
  3. 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
  4. 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