Research

Saddle point Finding Methods

The efficiency of saddle point finding methods are compared on a common test system.

Long time scale Dynamics

The dimer min-mode following method has been combined with the kinetic Monte Carlo algorithm to create an adaptive KMC method.

eOn

The adaptive KMC method has been implemented in a distributed computing environment, in which a downloadable client or screensaver contributes computational power to the calculation.

Catalysis at Surfaces

Density functional theory is used to determine the mechanisms of catalytic reactions on surfaces.

Catalytic activity of Core/Shell Nanoparticles

The electronic structure is calculated for bimetallic nanoparticles, making it possible to optimize the structure and composition of the particles for a desired reaction.

Bader Charge density Analysis

A fast and robust method for analysing charge density grids.

Metals on Oxides

Modelling the deposition, formation, ripening and reactivity of metal particles supported on oxides.

Reaction rate and hyperplane sampling method

Calculating reaction rates with hyperplane sampling methods.

Vasp Transition state Tools

Code and scripts written to augment VASP, including the climbing image nudged elastic band and dimer min-mode following methods.