Recent advances in the potential energy landscapes approach are highlighted, including
both theoretical and computational contributions. Treating the high dimensionality of …

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

First principles-based molecular modelling plays a crucial role in the development of novel
catalytic materials and in the investigation of catalytic chemical reactions. However, the …

Minimum energy paths for transitions such as atomic and/or spin rearrangements in
thermalized systems are the transition paths of largest statistical weight. Such paths are …

Machine learning techniques are being increasingly used as flexible non-linear fitting and
prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as …

ATK-ForceField is a software package for atomistic simulations using classical interatomic
potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python …

Calculations of minimum energy paths for atomic rearrangements using the nudged elastic
band method can be accelerated with Gaussian process regression to reduce the number of …

This perspective focuses on conceptual and computational aspects of the potential energy
landscape framework. It has two objectives: first to summarise some key developments of …

P2-layered sodium-ion battery (NIB) cathodes are a promising class of Na-ion electrode
materials with high Na+ mobility and relatively high capacities. In this work, we report the …

A method is developed for automatic generation of intermolecular two-body, rigid-monomer
potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It is also …