Metal nanoclusters (MNCs) are compositionally well‐defined and also structurally precise
materials with unique molecule‐like properties and discrete electronic energy levels …

Atomistic modeling can provide valuable insights into the design of novel heterogeneous
catalysts as needed nowadays in the areas of, eg, chemistry, materials science, and biology …

Semiconductor alloy materials are highly versatile due to their adjustable properties;
however, exploring their structural space is a challenging task that affects the control of their …

The strategic integration of low‐dimensional InAs‐based materials and emerging van der
Waals systems is advancing in various scientific fields, including electronics, optics, and …

AgPd nanoalloys often undergo structural evolution during catalytic reactions; the
mechanism underlying such restructuring remains largely unknown due to the use of …

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 …

Gas-phase NbMg n (n= 2–12) clusters were fully searched by CALYPSO software, and then
the low-energy isomers were further optimized and calculated under DFT. It is shown that …

Nanoparticles, distinguished by their unique chemical and physical properties, have
emerged as focal points within the realm of materials science. Traditional theoretical …

In colloidal quantum dots (QDs), the geometries of surface ligands may play significant roles
in tuning the electronic structure, optical spectra and exciton dynamics. We here propose an …

The design of heterogeneous catalysts generally involves optimizing the reactivity descriptor
of adsorption energy, which is inevitably governed by the structure of surface-active sites. A …