Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of
special interest in several applications, such as in optics, catalysis, magnetism, and …

The structures of AgCu, AgNi, and AgCo nanoalloys with icosahedral geometry have been
computationally studied by a combination of atomistic and density-functional theory (DFT) …

Low-energy geometric structures and segregation patterns of Ag–Cu and Ag–Ni
nanoparticles adsorbed on MgO (0 0 1) are searched for by global optimisation methods …

In this paper, we investigated the optical Kerr effect (OKE) reduced spectral density (RSD) of
liquid and supercooled water at ambient pressure and focused on the contributions of low …

By simulating the rigid simple point charge extended model at temperature T= 300 K, the
orientational relaxation of the OH-bond in water was investigated over short to intermediate …

Nanoalloys present quite complex energy landscapes, which can be studied by means of
different approaches. The exploration of the nanoalloy energy landscapes requires the …

This paper studies the melting behavior of Ag 14 cluster employing the instantaneous
normal mode (INM) analysis that was previously developed for bimetallic cluster Ag 17 Cu 2 …

The binding energy, equilibrium geometry, and vibration frequencies in bimetallic clusters Ni
13− n Al n (n= 0–13) have been calculated using the embedded atom method potentials. It …

Using first principles electronic structure calculations, we have explored the effects of
separate substitutional do**s with Cd/Cr dopants on the structural, mixing and electronic …

By exploiting the instantaneous normal mode (INM) analysis for models of flexible
molecules, we investigate intermolecular and intramolecular vibrations of water from the …