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Ab initio calculations of the copper(2+)-O2- interaction as a model for the mechanism of copper/zinc superoxide dismutase

✍ Scribed by Rosi, M.; Sgamellotti, A.; Tarantelli, F.; Bertini, I.; Luchinat, C.


Book ID
127235776
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
440 KB
Volume
25
Category
Article
ISSN
0020-1669

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Literature vibrational data concerning the interaction of formaldehyde with the isolated hydroxyl of amorphous silica are compared with the results of ab initio calculations by both the Hartree-Fock and correlated through perturbative technique (MP2 and MP3). Silanol H$iOH is chosen to mimic the sil