Saddle point finding methodsThe efficiency of saddle point finding methods are compared on a common test system. |
Long timescale dynamicsThe dimer min-mode following method has been combined with the kinetic Monte Carlo algorithm to create an adaptive KMC method. |
Catalysis at surfacesDensity functional theory is used to determine the mechanisms of catalytic reactions on surfaces. |
Nanoparticle catalysisThe 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 analysisA fast and robust method for analysing charge density grids. |
Metals on oxidesModelling the deposition, formation, ripening and reactivity of metal particles supported on oxides. |
Reaction rates and hyperplane sampling methodsCalculating reaction rates with hyperplane sampling methods. |
Materials for Li-ion batteriesStructure, stability and charge transfer kinetics of materials for Li-ion batteries. |
