Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
Online Library Skip to Article Content Skip to Article Information Wiley Online Library Wiley …

Regarding the activation of chemical reactions, today's chemist is used to thinking in terms of
thermochemistry, electrochemistry, and photochemistry, which is reflected in the …

We describe a first-principles method for calculating electronic structure, vibrational modes
and frequencies, electron-phonon couplings, and inelastic electron transport properties of …

Using density-functional theory within the generalized gradient approximation, we
investigate the interaction between atomic oxygen and Cu (100) and Cu (110) surfaces. We …

We present the analysis of uniaxial deformation of nickel nanowires using molecular
dynamics simulations, and address the strain rate effects on mechanical responses and …

We calculate the effect of electron-vibration coupling on conduction through atomic gold
wires, which was measured in the experiments of [Agraït Phys. Rev. Lett. 88, 216803 …

Understanding of the atomic structure and stability of nanowires (NWs) is critical for their
applications in nanotechnology, especially when the diameter of NWs reduces to ultrathin …

Many experiments have shown that the conductance histograms of metallic atomic-sized
contacts exhibit a peak structure, which is characteristic of the corresponding material. The …

Native defects in cuprous oxide Cu 2 O are investigated by using first-principles calculations
based on density-functional theory. Considering the formation of copper and oxygen …