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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.Nature Communications|April 15, 2025
Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approachMenglin Sun, Bin Jin, Xiaolong Yang, 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.ACS Applied Materials & Interfaces|May 31, 2017
Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O2 Cathode SurfaceShenzhen Xu, Guangfu Luo, Ryan Jacobs, et al.Journal of the American Chemical Society|January 2, 2026
Atomic Resolution of Solid-Electrolyte Interphase Formation via Off-Lattice On-the-Fly Kinetic Monte CarloGuobing Zhou, Taiping Hu, Bin Jin, et al.Journal of Chemical Theory and Computation|May 20, 2026
Electrochemistry-Enhanced Dynamic Path Sampling for Reaction Rate Calculations Considering Nuclear Quantum EffectsLi Fu, Jiayue Han, Yifan Li, et al.Pageof 3