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Unorthodox theoretical methods [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Science, 2012.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
11.5 MB : digital, PDF file
Additional Creators
Ames Laboratory, United States. Department of Energy. Office of Science, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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.
Report Numbers
E 1.99:is-t 3063
is-t 3063
Subject(s)
Note
Published through SciTech Connect.
06/20/2012.
"is-t 3063"
Nedd, Sean.
Funding Information
DE-AC02-07CH11358
View MARC record | catkey: 14392248