Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
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Understanding the energy it takes to build or break chemical bonds is essential for scientists
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …

A new hybrid density functional for general chemistry applications is proposed. It is based on
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …

Understanding the electronic, physical, and chemical properties of metal clusters, for use in
potential applications, is an issue attracting wide attention by large numbers of investigators …

The application of the zeroth-order regular relativistic approximation (ZORA) for molecular
density functional calculations is investigated. By introducing a model potential to construct …

With the technique of synchrotron X‐ray activation, molecule‐like, non‐plasmonic gold and
silver particles in soda‐lime silicate glasses can be generated. The luminescence energy …

A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …

An important goal in chemistry is to prepare compounds with unusual oxidation states
showing exciting properties. For gold (Au), the relativistic expansion of its 5d orbitals makes …

The interactions of pure (Au k, Ag k, and Cu k; k= 1− 3) and binary alloy (Au n Ag m and Au n
Cu m; m+ n= k≤ 3) metal clusters with hydrogen sulfide (H2S) have been investigated by …

The structures of pure gold and silver clusters (Au k, Ag k, k= 1− 13) and neutral and anionic
gold− silver binary clusters (Au m Ag n, 2≤ k= m+ n≤ 7) have been investigated by using …