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- W81106775 abstract "The use of the ReaxFF force field to correlate with NMR mobilities of amine catalytic substituents on a mesoporous silica nanosphere surface is considered. The interfacing of the ReaxFF force field within the Surface Integrated Molecular Orbital/Molecular Mechanics (SIMOMM) method, in order to replicate earlier SIMOMM published data and to compare with the ReaxFF data, is discussed. The development of a new correlation consistent Composite Approach (ccCA) is presented, which incorporates the completely renormalized coupled cluster method with singles, doubles and non-iterative triples corrections towards the determination of heats of formations and reaction pathways which contain biradical species." @default.
- W81106775 created "2016-06-24" @default.
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- W81106775 date "2012-01-01" @default.
- W81106775 modified "2023-10-14" @default.
- W81106775 title "Unorthodox theoretical methods" @default.
- W81106775 doi "https://doi.org/10.2172/1048531" @default.
- W81106775 hasPublicationYear "2012" @default.
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