The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...

Computational simulations based on periodic density functional theory have been carried out to investigate the control of crystal morphology by accurate values of surface energies by Wulff theorem. This method can be used ...

We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a ...

There are many simulation studies of mechanical properties of graphene nanoribbons (GNR), but there is a lack of agreement regarding elastic and plastic behavior. In this paper we aim to analyze mechanical properties of ...

We report theoretical analysis of charge transport process through a single glycine molecule utilizing graphene nanogaps. Density functional theory and non-equilibrium Green's function method are employed to investigate ...

Hydrogen adsorption on Cu(100) surfaces was studied taking into account percolation problem. In order to represent the real system, DFT calculations were perfomed to calculate adsorption energies of a hydrogen atom in ...

Grand Canonical Monte Carlo simulations were used to study the growth of a Na layer onto a O-p(2 × 2)-Pt(1 1 1) surface. At the beginning of the deposition, the film presents a disordered structure which becomes progressively ...