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Journal of Chemical Theory and Computation|February 7, 2022
CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive SystemsXin Chen, Meiyi Liu, Jiali GaoThe Journal of Physical Chemistry Letters|October 3, 2018
Diabatic States at Construction (DAC) through Generalized Singular Value DecompositionMeiyi Liu, Xin Chen, Adam Grofe, et al.Molecules (Basel, Switzerland)|December 24, 2021
Deuterium Isotope Effects on Acid-Base Equilibrium of Organic CompoundsMeiyi Liu, Jiali GaoThe Journal of Physical Chemistry. B|October 10, 2024
Tutorial on Umbrella Sampling Simulation with a Combined QM/MM Potential: The Potential of Mean Force for an SN2 Reaction in WaterChenyu Liu, Jiali Gao, Meiyi LiuProceedings of the National Academy of Sciences of the United States of America|June 7, 2020
Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactionsYingjie Wang, Meiyi Liu, Jiali GaoMolecules (Basel, Switzerland)|October 18, 2018
Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in SolutionMeiyi Liu, Katelyn N Youmans, Jiali GaoThe Journal of Physical Chemistry Letters|April 21, 2020
Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment InteractionsXin Chen, Jiali GaoJournal of Chemical Theory and Computation|October 26, 2022
Minimal Active Space: NOSCF and NOSI in Multistate Density Functional TheoryYangyi Lu, Ruoqi Zhao, Jun Zhang, et al.The Journal of Physical Chemistry Letters|March 17, 2023
Excimer EnergiesRuoqi Zhao, Christian Hettich, Jun Zhang, et al.Israel Journal of Chemistry|February 2, 2018
QM/MM through the 1990s: The First Twenty Years of Method Development and ApplicationsMeiyi Liu, Yingjie Wang, Yakun Chen, et al.Pageof 1,092