Quantum chemistry provides chemists with invaluable information, but the high
computational cost limits the size and type of systems that can be studied. Machine learning …

An evaluation of the performances of several known low-cost methods for the reproduction
of structural features of differently sized Pt nanoparticles (NPs) is presented. The full density …

The oxygenated functional groups are typically distributed on the basal plane in graphene
oxide (GO) but only exist at the plane edges in graphene nanoplatelets (GNPs) …

Spatial confinement is widely employed by nature to attain unique efficiency in controlling
chemical reactions. Notable examples are enzymes, which selectively bind reactants and …

Black phosphorus (BP) is unique among 2D materials due to its anisotropic puckered
structure. It has been used as a multifunctional catalyst for various purposes. In this study …

We explore the water dissociation process of graphene hybridized with a Co–bipyridine
complex through first principles molecular dynamics simulations. We compute the free …

A catalyst is a substance able to accelerate chemical reactions without being altered during
it, and it does so by “activating” the substrates, allowing them to react and be converted to …

In the field of materials science, metals constitute a fundamental class of material that
possess unique properties and that have been crucial in technological and industrial …