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Materials (Basel, Switzerland)|October 29, 2025
Influence of Hydrogen-Based Direct Reduction Shaft Furnace Interior Structure on Shaft Furnace PerformanceQingbin Xue, Haotian Liao, Jianliang Zhang, et al.Journal of Molecular Modeling|April 12, 2022
A density functional theory study on the adsorption reaction mechanism of double CO2 on the surface of graphene defectsShujie Zhang, Zeng Liang, Kejiang Li, et al.Physical Chemistry Chemical Physics : PCCP|October 6, 2021
Adsorption and reaction mechanisms of single and double H2O molecules on graphene surfaces with defects: a density functional theory studyZeng Liang, Kejiang Li, Ziming Wang, et al.Materials (Basel, Switzerland)|February 11, 2023
Ab Initio Investigation of the Adsorption of CO2 Molecules on Defect Sites of Graphene Surfaces: Role of Local Vacancy StructuresCui Wang, Ziming Wang, Shujie Zhang, et al.Journal of Molecular Modeling|April 10, 2025
Microstructure evolution and properties of liquid Fe-P with different phosphorus content: molecular dynamic investigationChunhe Jiang, Bo Liu, Wang Liang, et al.Molecules (Basel, Switzerland)|August 26, 2023
The Adsorption Behaviors of CO and H2 to FeO onto CaO Surfaces: A Density Functional Theory StudyZiming Wang, Yaqiang Li, Yaping Dou, et al.Journal of Molecular Modeling|March 27, 2023
The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT StudyZeng Liang, Kejiang Li, Feng Guo, et al.Journal of Molecular Modeling|August 1, 2025
Mechanistic insights into the evolution of microscopic molecular structures of bituminous coal and lignite during carbonization: a ReaxFF molecular dynamics studyKejiang Li, Xiangyu He, Jianliang Zhang, et al.Nanomaterials (Basel, Switzerland)|March 12, 2024
Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation MethodsChunhe Jiang, Kejiang Li, Zhisheng Bi, et al.Nanomaterials (Basel, Switzerland)|July 29, 2023
The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory StudyShujie Zhang, Kejiang Li, Yan Ma, et al.Pageof 3