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Computational modeling has a key role in the field of catalysis. Involved intermediates, as reactions should be fast, are difficult to intercept and computational investigations represent a good tool for the elucidation of reaction mechanisms, whose knowledge can be indispensable for the optimization of existing catalysts and the design of new ones. In this perspective, three illustrative examples,...
Density functional computations on a series of complex systems and processes are presented and discussed. In particular the following subject have been investigated: i) catalytic mechanism of carbonic anhydrase; ii) structural properties of silver mediated DNA dimers; iii) structural and spectroscopic features of Zn-phthalocyanine derivatives; iv) carnosine-carboplatin, carnosine-oxaliplatin complexes...
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