Unorthodox theoretical methods

Nedd, Sean

doi:10.2172/1048531

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Unorthodox theoretical methods

Nedd, Sean

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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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 77 NANOSCIENCE AND NANOTECHNOLOGY

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Nedd, Sean. 2012-01-01. Unorthodox theoretical methods. https://doi.org/10.2172/1048531

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