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The Journal of Physical Chemistry. A|June 9, 2022
Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural NetworksJinfeng Liu, Jinggang Lan, Xiao HePhysical Chemistry Chemical Physics : PCCP|July 25, 2017
Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical methodJinfeng Liu, Xiao HeMethods in Molecular Biology (Clifton, N.J.)|February 5, 2020
QM Implementation in Drug Design: Does It Really Help?Jinfeng Liu, Xiao HePhysical Chemistry Chemical Physics : PCCP|May 28, 2020
Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquidsJinfeng Liu, Xiao HeJournal of the American Chemical Society|May 30, 2024
Superdiffusive Rotation of Interfacial Water on Noble Metal SurfaceJiabao Zhu, Pan Guo, Jinhuan Zhang, et al.The Journal of Physical Chemistry. B|January 25, 2023
Different pKa Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril DisassemblyYiwei Liu, Jinfeng Liu, Xiao HePhysical Chemistry Chemical Physics : PCCP|June 2, 2025
Structure making and breaking effects of ions on the anomalous diffusion of water revealed by machine learning potentialsJinfeng Liu, Xuchao Zhou, Xiao HeJournal of Molecular Modeling|September 20, 2014
Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapineJinfeng Liu, Xiao He, John Z H ZhangPhysical Chemistry Chemical Physics : PCCP|December 22, 2015
Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteinsJinfeng Liu, John Z H Zhang, Xiao HeJournal of Chemical Information and Modeling|May 9, 2013
Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarizationJinfeng Liu, Xiao He, John Z H ZhangPageof 211