26 datasets found

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Reticular chemistry provides materials designers with a practically infinite playground on different length scales. However, the space of all plausible materials for a given...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...