期刊
MOLECULES
卷 26, 期 6, 页码 -出版社
MDPI
DOI: 10.3390/molecules26061511
关键词
molecular modeling; zeolite; transition metal sites; Brø nsted and Lewis acid sites; multiple bond activation; DFT; wave function methods; electron density distribution
资金
- PLGrid Infrastructure
This review emphasizes the importance of molecular modeling methods in the application to zeolitic active sites and highlights the necessity of close cooperation between theory and experiment, resulting in advances in computational methods and experimental techniques.
This review puts the development of molecular modeling methods in the context of their applications to zeolitic active sites. We attempt to highlight the utmost necessity of close cooperation between theory and experiment, resulting both in advances in computational methods and in progress in experimental techniques.
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