Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
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We present a systematic study of the electronic properties and the geometric structure of
noble metal clusters X n ν (X= Cu, Ag, Au; ν=− 1, 0,+ 1; n⩽ 13 and n= 20), obtained from first …

CO oxidation on T i O 2 supported Au has been studied using density functional theory
calculations. Important catalytic roles of the oxide have been identified:(i) CO oxidation …

Discrimination between electronic and structural effects in metal-support interactions (MSIs)
is often hampered by contributions from either one. We report results of a combined …

Quantum behaviors of protons in terms of tunneling and zero-point motion have significant
effects on the macroscopic properties, structure, and dynamics of water even at room …

We measured the adsorption geometry of single molecules with intramolecular resolution
using noncontact atomic force microscopy with functionalized tips. The lateral adsorption …

Atomic-scale manipulation in scanning tunneling microscopy has enabled the creation of
quantum states of matter based on artificial structures and extreme miniaturization of …

We studied the dynamics of a single cobalt (Co) atom during lateral manipulation on a
copper (111) surface in a low-temperature scanning tunneling microscope. The Co binding …

For the first time, this book unites the theory, experimental techniques and computational
tools used to describe the diffusion of atoms, molecules and nanoparticles across metal …

Self-consistent, periodic density functional theory (DFT) calculations and micro-kinetic
modeling are used to compare selectivity for the preferential oxidation of CO (PROX) with …