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- W1569280291 abstract "The two-layer ONIOM (Our own N-layered Integrated molecular Orbital + molecular Mechanics) methods have been carried out on nanocluster models representing MCM-41 and their complex with benzene. When carefully calibrated, using the experimental observation as a benchmark, the ONIOM(B3LYP/6-311++G(d,p):UFF), in which a reaction site is treated at the B3LYP/6-311++G(d,p) level, and the rest using the Universal Force Field (UFF) has been found to provide reliable information for evaluating the influence of the extended framework on the structure and energetic properties of the C 6 H 6 /MCM-41 nanosystem. The predicted interaction energy for this ONIOM scheme is −15.2 kcal/mol, which agrees well with the experimental result of −14.4 kcal/mol." @default.
- W1569280291 created "2016-06-24" @default.
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- W1569280291 date "2005-01-01" @default.
- W1569280291 modified "2023-09-26" @default.
- W1569280291 title "Adsorption of benzene on MCM-41-type material: A QM/MM study" @default.
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- W1569280291 doi "https://doi.org/10.1016/s0167-2991(05)80265-4" @default.
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