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Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide

✍ Scribed by Leung, Kevin; Medforth, Craig J.


Book ID
115317248
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
582 KB
Volume
126
Category
Article
ISSN
0021-9606

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## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^βˆ’^ complexes obtained from quantum chemistry revealed a preference fo