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

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

The release of recalcitrant dyes into the biosphere is a threat because of pollution and
environmental health issues. Adsorption using commercial activated carbon has been …

In general, because of the high computational demand, most theoretical studies addressing
cationic and anionic clusters assume structural relaxation from the ground state neutral …

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 …

Suggestions for improving the Basin-Hop** Monte Carlo (BHMC) algorithm for unbiased
global optimization of clusters and nanoparticles are presented. The traditional basin …

In this work, we employed the effective coordination concept to study the local environments
of the Ge, Sb, and Te atoms in the Ge m Sb 2 n Te m+ 3 n compounds. From our calculations …

Bimetallic platinum-based transition-metal (PtTM, TM= Fe, Co, Ni, Cu, and Zn) nanoclusters
are potential candidates to improve and reduce the cost of Pt-based catalysts; however, our …

Nickel nanoclusters are very promising for catalysis-related applications, especially
involving chemical reactions with polluting molecules, such as carbon, nitrogen, and sulfur …