The atomic cluster expansion is a general polynomial expansion of the atomic energy in
multi-atom basis functions. Here we implement the atomic cluster expansion in the …

In this review, we give a brief summary of methodological and computational aspects of
determination of structure and different size-dependent properties of small atomic clusters by …

Catalytic reduction of carbon dioxide to useful chemicals is a potent way to mitigate this
greenhouse gas, but the challenge lies in finding active reduction catalysts. Using density …

Determining the atomic structure of clusters has been a long-term challenge in theoretical
calculations due to the high computational cost of density-functional theory (DFT). Deep …

The activation and hydrogenation of CO2 at the Cu/TiO2 interfaces that are formed by
depositing subnanometer Cu n (n= 1–8) clusters on TiO2 (110) surfaces have been …

Theoretically determining the lowest-energy structure of a cluster has been a persistent
challenge due to the inherent difficulty in accurate description of its potential energy surface …

The adsorption and hydrogenation of carbon dioxide on γ-Al2O3 (110) surface-supported
copper clusters of different sizes are investigated using density functional theory …

The decay of copper clusters Cu n− with size n= 4− 7, produced in a metal ion sputter
source, was studied in an electrostatic ion-beam trap. The neutral products after electron …

The adsorption behaviors of CO2 at the Cu n/TiC (001) interfaces (n= 1–8) have been
investigated using the density functional theory method. Our results reveal that the …

The structures and spectra of Cu nb (n= 3-16; b= 0,±1) clusters have been researched by
means of density functional theory (DFT) coupled with CALYPSO structure prediction …