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Journal of Chemical Theory and Computation|October 4, 2023
Constrained Hybrid Monte Carlo Sampling Made Simple for Chemical Reaction SimulationsBin Jin, Taiping Hu, Kuang Yu, et al.ACS Nano|April 2, 2025
Observing Li Nucleation at the Li Metal-Solid Electrolyte Interface in All-Solid-State BatteriesYun An, Taiping Hu, Quanquan Pang, et al.Physical Chemistry Chemical Physics : PCCP|June 17, 2022
A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level changeYu Liu, Xinlong Ding, Mohan Chen, et al.The Journal of Chemical Physics|June 20, 2025
Observing nucleation and crystallization of rock salt LiF from molten state through molecular dynamics simulations with refined machine-learned force fieldBoyuan Xu, Liyi Bai, Shenzhen Xu, et al.Physical Chemistry Chemical Physics : PCCP|November 26, 2025
Efficient parametrization and deployment of constant potential models based on automatic differentiation: application for simulating heterogeneous M-N-C catalytic electrodesHaichao Huang, Taiping Hu, Jiaxin Zhu, et al.Journal of Chemical Theory and Computation|April 16, 2026
Automatic Refinement of Force Fields Based on Phase DiagramsBin Jin, Bin Han, Wei Feng, et al.The Journal of Physical Chemistry Letters|April 10, 2023
Unraveling the Dynamic Correlations between Transition Metal Migration and the Oxygen Dimer Formation in the Highly Delithiated LiCoO2 CathodeTaiping Hu, Fu-Zhi Dai, Guobing Zhou, et al.Journal of the American Chemical Society|December 28, 2022
Impact of the Local Environment on Li Ion Transport in Inorganic Components of Solid Electrolyte InterphasesTaiping Hu, Jianxin Tian, Fuzhi Dai, et al.The Journal of Chemical Physics|April 13, 2026
fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPSYifan Li, Axel Gomez, Kehan Cai, et al.Frontiers in Veterinary Science|February 26, 2026
Dietary shifts and gut microbiota plasticity correlates of habitat micromodification in wild oriental storks: implications for conservation physiologyYifan Zhou, Menglin Sun, Zeming Zhang, et al.Pageof 167