We explore, with the use of extensive molecular dynamics simulations, several principal issues pertaining to the energetics of formation of superlattices made through the assembly of passivated nanoclusters, the interactions that underlie the cohesion of such superlattices, and the unique mechanical, thermal and structural properties that they exhibit. Our investigations focus on assemblies mad...

With the help of a computational scheme combining molecular dynamics, DFT and TD-DFT methods, the conformational, electronic and optical properties of a new class of hybrid compounds where a photochromic molecule belonging to the dithienylethene family (DTE) is covalently linked to a Au25 nanocluster (gold nanocluster or GNC) are investigated. We compare two types of hybrid GNC-DTE systems wher...

The replacement of noble metal technologies and the realization of new reactivities with earth-abundant metals is at the heart of sustainable synthesis. Alkene hydrogenations have so far been most effectively performed by noble metal catalysts. This study reports an iron-catalyzed hydrogenation protocol for tri- and tetra-substituted alkenes of unprecedented activity and scope under mild condit...

Heterometal doping of metal nanoclusters is a powerful method for tuning their physicochemical properties. Thus far, the dopants incorporated into are limited to group 10–12 metals with closed d-shells. In Research Article (e202302591), Eunji Sim, Dongil Lee, and co-workers show that open d-shell 8 9 can be silver nanocluster by forming metal-hydride superatoms.

BSA protected gold nanoclusters (Au25) are attracting a great deal of attention due to their unique spectroscopic properties and possible use in biophysical applications. Although there are reports on synthetic strategies, spectroscopy and applications, little is known about their polarization behavior. In this study, we synthesized the BSA protected Au25 nanoclusters and studied their steady s...

H-Ras is a binary switch that is activated by multiple co-factors and triggers several key cellular pathways one of which is MAPK. The specificity and magnitude of downstream activation is achieved by the spatio-temporal organization of the active H-Ras in the plasma membrane. Upon activation, the GTP bound H-Ras binds to Galectin-1 (Gal-1) and becomes transiently immobilized in short-lived nan...

Particle size significantly affects the properties and therefore the potential applications of multiferroics. However, is there special particle size effect in BiFeO3, which has a spiral modulated spin structure? This is still under investigation for sub-5 nm BiFeO3. In this report, the structural, electronic and magnetic properties are investigated for chemically synthesized BiFeO3 nanoparticl...

Poly(amino acid)-coated gold nanoparticles hold promise in biomedical applications, particularly because they combine the unique physicochemical properties of the gold core, excellent biocompatibility, and easy functionalization of the poly(amino acid)-capping shell. Here we report a novel method for the preparation of robust hybrid core-shell nanosystems consisting of a Au144 cluster and a den...

The electronic sensitivity and adsorption behavior toward cyanogen halides (X-CN; X = F, Cl, and Br) of a B12N12 nanocluster were investigated by means of density functional theory calculations. The X-head of these molecules was predicted to interact weakly with the BN cluster because of the positive σ-hole on the electronic potential surface of halogens. The X-CN molecules interact somewhat st...