The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes |
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| Authors: | Monica Leopoldini Tiziana Marino Maria del Carmen Michelini Ivan Rivalta Nino Russo Emilia Sicilia Marirosa Toscano |
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| Institution: | (1) Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d’Eccellenza MIUR, Universita’ della Calabria, Arcavacata di Rende, (CS), 87030, Italy |
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| Abstract: | The recent activity of the laboratory of quantum and computational chemistry of the University of Calabria in the field of
catalysis is shortly reviewed. Theoretical determinations of the potential energy profiles for the cyclotrimerization of acetylene
catalyzed by bare and supported niobium atom and the reduction mechanism of nitrate to nitrite by nitrate reductase enzyme
are presented as examples of studies in which a certain number of investigation methods mostly used in this field, are applied. |
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| Keywords: | Catalysis DFT PES Metalloenzymes Clusters |
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