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- W2482209780 endingPage "134" @default.
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- W2482209780 abstract "Silica and silicates are important ingredients of many catalysts, adsorbents, nano and composite materials that aid the generation and conservation of sustainable green energy. To modify the properties of these materials in desirable ways, it is essential to understand their chemistry and structure at the molecular level. Here we show three examples how molecular modeling aided our efforts to solve problems associated with practical applications of crystalline and amorphous silicates. They include grand canonical Monte Carlo (GCMC) statistical mechanics, density functional (DFT), and combined quantum mechanical/molecular mechanical (QM/MM) calculations in strict correlation with experimental data." @default.
- W2482209780 created "2016-08-23" @default.
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- W2482209780 date "2013-01-01" @default.
- W2482209780 modified "2023-10-03" @default.
- W2482209780 title "Molecular Modeling Aspects of Exploring Silica Properties" @default.
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- W2482209780 doi "https://doi.org/10.1021/bk-2013-1133.ch007" @default.
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