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Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations
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Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model
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Characterization of amorphous silica based catalysts using DFT computational methods
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Computational Methods in Heterogeneous Catalysis
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Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies
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Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts
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Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts
Catlow, C. R. A.; French, S. A.; Sokol, A. A.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 363, Issue 1829
https://doi.org/10.1098/rsta.2004.1529
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On the Rational Design of Zeolite Clusters
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A Review of the Phillips Supported Chromium Catalyst and Its Commercial Use for Ethylene Polymerization
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Computational Multinuclear NMR Characterization of Metal-Doped Amorphous Silica Catalysts
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Correlation of Active Site Precursors and Olefin Metathesis Activity in W-Incorporated Silicates
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Enhanced Olefin Metathesis Performance of Tungsten and Niobium Incorporated Bimetallic Silicates: Evidence of Synergistic Effects
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Surface chemical heterogeneity modulates silica surface hydration
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