Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations

Real-world predictions from ab initio molecular dynamics simulations.

In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, differen...

A special purpose computer for ab initio molecular dynamics simulations

A Combined Car - Parrinello QM / MM Implementation For Ab Initio Molecular Dynamics Simulations of Extended Systems

We have applied the method to determine the free energy barrier of the chain termination in a Ni-diimine based ethylene polymerization catalyst, 1. In this simulation the Ni diimine core was treated at the Becke88Perdew86 DFT level while the large ortho substituted aryl rings were treated with a molecular mechanics force field (The atoms with the asterisk in structure 1 are the capping atoms). ...

Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics.

The salt-water interface is one of the most important and common on earth, playing a prominent role in disciplines such as atmospheric science and biology. Despite the apparent simplicity of such interfaces, arguably the most fundamental question of what the nature and structure of the liquid water/salt interface is under ambient conditions remains unclear. Here we address this issue with an ab...

Water structures at metal electrodes studied by ab initio molecular dynamics simulations

The structure of water on metal electrodes is addressed based on first-principles calculations. Special emphasis is paid on the competition between water-metal and water-water interaction as the structure determining factors. Thus the question will be discussed whether water at metal surfaces is iceor rather liquid-like. The proper description of liquid phases requires to perform thermal averag...