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High-Throughput Transition-State Searches in Zeolite Nanopores; Dataset of Converged Structures

Name: High-Throughput Transition-State Searches in Zeolite Nanopores; Dataset of Converged Structures
Creator: Ferri-Vicedo, Pau
Keywords: Zeolites, Density Functional Theory

Research datakeyboard_double_arrow_right Dataset 11 Apr 2025Publisher:Zenodo

Authors: Ferri-Vicedo, Pau;

doi: 10.5281/zenodo.15200092 , 10.5281/zenodo.15200091

High-Throughput Transition-State Searches in Zeolite Nanopores; Dataset of Converged Structures

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Abstract

Set of .cif files for the DFT minimma and TS converged structures referred on the paper.

Related Organizations

Massachusetts Institute of Technology
United States

Keywords

Zeolites, Density Functional Theory

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