Unorthodox theoretical methods | Zendy

Sean Nedd | Zendy

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Unorthodox theoretical methods

Author(s) -

Sean Nedd

Publication year - 2012

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/1048531

Subject(s) - reaxff , force field (fiction) , interfacing , computational chemistry , chemistry , molecular dynamics , chemical physics , materials science , nanotechnology , physics , computer science , quantum mechanics , interatomic potential , computer hardware

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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