A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …

Abstract Magnesium borohydride (Mg (BH 4) 2) shows interesting properties both from
fundamental and applicative points of view. Mg (BH 4) 2 has the most complex crystal …

Recent application of neural networks (NNs) to modeling interatomic interactions has shown
the learning machines' encouragingly accurate performance for select elemental and …

Use of the non-local correlation functional vdW-DF (from'van der Waals density functional';
Dion M et al 2004 Phys. Rev. Lett. 92 246401) has become a popular approach for including …

A multitude of observed boron-based materials have outstanding superconducting,
mechanical, and refractory properties. Yet, the structure, the composition, and the very …

Recently, hydrogen (H2) has emerged as a superior energy carrier that has the potential to
replace fossil fuel. However, storing H2 under safe and operable conditions is still a …

We employ ab initio modeling to investigate the possibility of attaining high-temperature
conventional superconductivity in ambient-pressure materials based on the known MgB 2 C …

Hydrogen-based superconductors provide a promising route to the long-sought goal of room-
temperature superconductivity (SC), however, ultrahigh pressure required to maintain their …

Metal organic framework (MOF) materials have attracted a lot of attention due to their
numerous applications in fields such as hydrogen storage, carbon capture and gas …