Density functional theory incorporating hybrid exchange–correlation functionals has been
extraordinarily successful in providing accurate, computationally tractable treatments of …

Density-functional-theory calculations and a structure-searching method are used to identify
candidate high-pressure phases of nitrogen. We find six structures which are calculated to …

The data on the existence and physicochemical characteristics of uncharged single element
chemical compounds formed by nitrogen atoms and containing more than two nuclides of …

Benefiting from unique excellent physical and chemical characteristics, graphene has
attracted widespread attention in the application of electrocatalysis. As a promising …

A systematic high-pressure study of the CdN x (x= 2, 3, 4, 5, and 6) system is performed by
using the first-principles calculation method in combination with the particle swarm …

Polynitrogen (PN) chain was predicted theoretically to be stable at ambient pressure by
intercalating in multiple graphene layers. In this work, polynitrogen (N8–) deposited on …

The high-pressure structural evolutionary behaviors of magnesium polynitrides were studied
up to 100 GPa using first-principles calculations. Using the unbiased structure searching …

The stable polymeric nitrogen and polynitrogen compounds have potential applications in
high-energy-density materials. For beryllium nitrides, there is one known crystalline form …

The metathesis reaction of sodium azotetrazolate with tetrazolium iodides 5 and 6 at reflux in
water yielded dihydrated species in both instances (1 and 3, respectively). However, when …

The search for high energy density materials (HEDMs) in polymeric nitrogen compounds
has gained considerable attention. Previous theoretical predictions and experiments have …