B3LYP optimized Coordinates of a realistic model of MCM‐41 Mesoporous Material
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A .cif file reporting the B3LYP optimized coordinates of a periodic model of hydroxylated MCM-41. Please quote the associated paper: Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations. P. Ugliengo, M. Sodupe, F. Musso, I.J. Bush, R. Orlando and R. Dovesi. Adv. Mater. 2008, 20, 4579-4583 https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.200801489
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Zenodo创建时间：
2020-04-30
