Saddle point finding methodsThe efficiency of saddle point finding methods are compared on a common test system. |
Long timescale dynamicsSaddle point finding methods combined with the kinetic Monte Carlo algorithm makes up the adaptive KMC method. |
Chemistry at surfacesDensity functional theory is used to determine the mechanisms of chemical 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. |
Materials for Rechargeable ion batteriesStructure, stability and charge transfer kinetics of materials for Li- Na-ion batteries. |
Machine Learning for Atomistic SimulationPotential-energy-surface fitting, machine-learning guided saddle point searching. |
