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- W2086461566 endingPage "12760" @default.
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- W2086461566 abstract "In order to properly describe reactions in heterogeneous catalyst systems, the reactants, solvent, and bulk effects of the surface must be taken into account. Embedded-cluster QM (quantum mechanics)/MM (molecular mechanics) methods can treat reactions on surfaces (the gas-surface interface), and the effective fragment potential method (EFP) can accurately treat the solvent effects on reactions (the gas-liquid interface). In order to create a QM/MM/EFP hybrid method for treatment of heterogeneous catalytic systems in the presence of a solvent (the liquid-surface interface), an EFP-MM interaction potential has been developed. Example calculations on small clusters of silica and water have been carried out." @default.
- W2086461566 created "2016-06-24" @default.
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- W2086461566 date "2008-09-17" @default.
- W2086461566 modified "2023-09-27" @default.
- W2086461566 title "An Interface between the Universal Force Field and the Effective Fragment Potential Method" @default.
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- W2086461566 doi "https://doi.org/10.1021/jp8049729" @default.
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