A significant challenge in the development of functional materials is understanding the
growth and transformations of anisotropic colloidal metal nanocrystals. Theory and …

Building metal materials with well-defined components and the monomer-genetic property is
one of the foremost challenges in chemistry and materials science. In recent years, metal …

Supported nanoclusters (SNCs) with distinct geometric and electronic structures have
garnered significant attention in the field of heterogeneous catalysis. However, their directed …

Subnanometric transition-metal (TM) clusters have attracted great attention due to their
unexpected physical and chemical properties, leastwise compared to their bulk …

Co-and Ni-based materials are promising catalysts for the hydrogen evolution reaction
(HER) but usually transform into active Co/Ni metal nanoclusters during reductive HER …

Ammonia (NH3) has extensive applications in various fields and is mainly produced under
high-temperature and high-pressure via the Haber–Bosch process, which leads to massive …

At the nanoscale, the investigation of structural features becomes fundamental as we can
establish relationships between cluster geometries and their physicochemical properties …

Abstract The paramagnetic cluster [Cu43Al12](Cp*) 12 was obtained from the reaction of
[CuMes] 5 and [AlCp*] 4 (Cp*= η5‐C5Me5; Mes= mesityl). This all‐hydrocarbon ligand …

We use two variants of replica-exchange molecular dynamics (MD) simulations, parallel
tempering MD and partial replica exchange MD, to probe the minimum free-energy shapes …

Here, we report density functional theory calculations combined with the k-means clustering
algorithm and the Spearman rank correlation analysis to investigate the stability …