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Cited article:

Toward Realistic Simulations of Zeolite Catalytic Processes: A Mini Review

Lulu Li, Xiaofang Xu, Mao Ye and Zhongmin Liu
The Journal of Physical Chemistry C 129 (1) 24 (2025)
https://doi.org/10.1021/acs.jpcc.4c07342

Tunable water vapor adsorption properties on ion exchange microporous zeolite Na-X derived from natural kaolin

Frank Dorinel Solefack Feudjio, Cyrille Ghislain Fotsop, Donald Raoul Tchuifon Tchuifon, Julius Nsami Ndi, Rhaman Abdoul Ntieche, Horace Manga Ngomo and Murat Yılmaz
Inorganic Chemistry Communications 177 114379 (2025)
https://doi.org/10.1016/j.inoche.2025.114379

Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

Veronique Van Speybroeck, Massimo Bocus, Pieter Cnudde and Louis Vanduyfhuys
ACS Catalysis 13 (17) 11455 (2023)
https://doi.org/10.1021/acscatal.3c01945

Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context

Céline Chizallet
Topics in Catalysis 65 (1-4) 69 (2022)
https://doi.org/10.1007/s11244-021-01489-y

Unraveling Diffusion and Other Shape Selectivity Effects in ZSM5 Using n-Hexane Hydroconversion Single-Event Microkinetics

B. D. Vandegehuchte, J. W. Thybaut and G. B. Marin
Industrial & Engineering Chemistry Research 53 (40) 15333 (2014)
https://doi.org/10.1021/ie500164q