Published October 20, 2025
| Version v1
Dataset
Open
Supplementary Data for "Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH2 and Implications on CO2 Capture"
Authors/Creators
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1.
University of Chicago
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2.
University of California, Berkeley
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3.
University of Minnesota
Description
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DFT Optimized Structures – geometry-optimized structures of all stacking configurations
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Simulation Scrpits – example DFT and molecular simulation inputs
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MD Relaxation Trajectories – MD trajectories used for structural analysis
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Residual Water Including Structures– CIF files including residual water configurations
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Simulated XRD – simulated diffraction profiles for structure validation
Files
DFTOptimizedStructures.zip
Files
(1.8 GB)
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md5:c6051495e3211eeb01cb0204156e9538
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md5:0712f39986510e894c575ba02e3e0548
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