Saddle point finding methods

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

Long timescale dynamics

Saddle point finding methods combined with the kinetic Monte Carlo algorithm makes up the adaptive KMC method.

Chemistry at surfaces

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

Nanoparticle catalysis

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.

Materials for Rechargeable ion batteries

Structure, stability and charge transfer kinetics of materials for Li- Na-ion batteries.

Machine Learning for Atomistic Simulation

Potential-energy-surface fitting, machine-learning guided saddle point searching.

Metal–organic frameworks