The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

被引：31

作者：

Leopoldini, Monica

Marino, Tiziana

Michelini, Maria del Carmen

Rivalta, Ivan

Russo, Nino ^{[1
]}

Sicilia, Emilia

Toscano, Marirosa

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, CS, Italy

[2] Univ Calabria, Ctr Calcolo Alte Prestaz Elaboraz Parallele & Dis, Ctr Eccellenza MIUR, I-87030 Arcavacata Di Rende, CS, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 5-6期

关键词：

catalysis; DFT; PES; metalloenzymes; clusters;

D O I：

10.1007/s00214-006-0199-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：765 / 779

页数：15

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[62] APPROXIMATE EVALUATIONS OF THE ELECTROSTATIC FREE-ENERGY AND INTERNAL ENERGY CHANGES IN SOLUTION PROCESSES [J].