Supporting Data for Manuscript "Unraveling Thermally Regulated Gating Mechanisms in TPT Pore-Partitioned MOF-74: A Computational Endeavor"
View DatasetMcCarver, Gavin;Kramer, Morgan;Yildirim, Taner;Zhou, Wei
Description
This dataset contains the supplementary computational data associated with the research article titled "Unraveling Thermally Regulated Gating Mechanisms in TPT Pore-Partitioned MOF-74: A Computational Endeavor" (currnetly under review). It encompasses trajectory files and calculated properties of TPT-X ligands in various modeling scenarios, providing insights into their dynamic behavior within the MOF-74 framework under different conditions.
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Metrics Over Time
Publication Details
Subfield
Computational Theory and Mathematics
Field
Computer Science
Domain
Physical Sciences
Confidence Score
49%
Source
Scholar Data Model
Keywords
Metal Organic FrameworksComputational ChemistryPore PartitioningGas Adsorption