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

Global optimization of cluster geometries is of fundamental importance in chemistry and an
interesting problem in applied mathematics. In this work, we introduce a relatively new …

Quantum computers promise to revolutionise molecular electronic simulations by
overcoming the exponential memory scaling. While electronic wave functions can be …

It is now 100 years since Lennard-Jones published his first paper introducing the now
famous potential that bears his name. It is therefore timely to reflect on the many …

Structure and Properties of Nanoalloys is devoted to the topic of alloy nanoparticles, the bi-
or multicomponent metallic nanoparticles that are often called nanoalloys. The interest in …

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 …

We present a systematic study of two widely used material structure prediction methods, the
Genetic Algorithm and Basin Hopping approaches to global optimization, in a search for the …

New algorithms for the optimization of alloy nanoparticles (nanoalloys) are presented. The
new algorithms are based on the concept of multiple basin‐hopping walkers running in …

Nanoalloys are bi-or multi-metallic nanoparticles with sizes in the range between 1 and 100
nm. They are the subject of intense research activity in the last decades, both in experiments …

Chemical ordering in bimetallic nanocrystallites can now be efficiently determined by density-
functional calculations with the help of topological energy expressions. Herein, we deal with …