Self-interaction error (SIE) is considered to be one of the major sources of error in most
approximate exchange-correlation functionals for Kohn–Sham density-functional theory (KS …

First-principles density functional theory (DFT) calculations were performed to investigate
the lithium (Li) adsorption upon beryllium (Be) doped graphene. Be acts as hole doping in …

By means of VDW-DF and M06-2X calculations we studied hydrogen storage on
biphenylene nanostructures. The biphenylene sheet adsorbs lithium significantly stronger …

The self-interaction error (SIE) is one of the major drawbacks of practical exchange-
correlation functionals for Kohn–Sham density functional theory. Despite this, the use of …

In this article, we studied the interactions between Mg atom and Mg2+ ion and four
nanostructures, including a nanocone, nanotube (4, 0), nanosheet, and C60 nanocage, to …

We assess here the reliability of orbital optimization for modern double-hybrid density
functionals such as the parameter-free PBE-QIDH model. We select for that purpose a set of …

The interaction energies (IE) between benzene and beryllium, magnesium and calcium
were calculated at the CCSD (T)/CBS level and including corrections for core-valence and …

Herein, we have employed first-principles calculations to investigate the interaction between
XY dual-doped graphene (DDG)(X= AL, Si, P, S; Y= B, N, O) and sodium/potassium. The …

We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed
into ultracold atomic gases and investigate intermolecular interactions of exemplary …

The isotropic and anisotropic coefficients C nl, m of the long-range spherical expansion∼
1/R n (R—the intermolecular distance) of the dispersion and induction intermolecular …