In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

This short review discusses the concept of the electronic shell structure in the context of
metal nanoclusters. Electronic shell structure is a natural consequence of quantization of …

An atom-level ab initio understanding of the structural, energetic, and electronic properties of
nanoclusters with diameter size from 1 to 2 nm figures as a prerequisite to foster their …

Predicting when phase changes occur in nanoparticles is fundamental for designing the
next generation of devices suitable for catalysis, biomedicine, optics, chemical sensing and …

The question of whether a solid–liquid phase transition occurs in small clusters poses a
fundamental challenge. In this study, we attempt to elucidate this phenomenon through a …

The periodic table has always contributed to the discovery of a number of elements. Is there
no such principle for larger-scale substances than atoms? Many stable substances such as …

The thermodynamic behaviour of clusters and nanoscale structures is both a challenge to
the statistical basis of the theory, and of paramount importance to experiment. In this review …

The irradiation of matter constitutes a key tool in physics, chemistry, and biology for
analyzing the structural and dynamical properties of atoms, molecules, clusters, and bulk …

The non-spherical lowest-lying Li n (n= 15–17) isomers were found with high symmetric
compact structures, of which the stability was not rationalized in a previous report (J. Chem …

In the present research, CO adsorption on alkali pre-adsorbed copper clusters [Cu n AM m
clusters (m+ n⩽ 7, m< n)] has been investigated and compared to corresponding adsorption …