Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66
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https://researchdata.edu.au/free-energy-ligand-uio-66/654382
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资源简介：
Interatomic potential calculations were used to probe the thermodynamics of missing linkers in the metal-organic-framework UiO-66. Data provided include the force field parameters used and the initial structures for each of the defect configurations considered. Files can be viewed with GULP (General Utility Lattice Program) v4.4 (available from http://gulp.curtin.edu.au/gulp/ ).
提供机构：
Curtin University
