The substitution of heteroatoms and the functionalisation of molecules are established strategies in chemical synthesis. They target the precise tuning of the electronic properties of hydrocarbon ...

In data-driven materials design where the target materials have limited data, the transfer machine learning from large known source materials, becomes a demanding strategy especially across different ...

A software workflow automates X-ray analysis to spot crystal defects in diamond and advanced semiconductors, helping improve ...

Molecular crystals—the building blocks that make up many drugs and other products—sometimes take on water molecules, which can alter the crystals in unforeseen ways. Notably, predicting which crystals ...

The term crystal in this context does not necessarily refer to a traditional crystalline solid like salt or diamond, but rather to any material with a highly ordered, repeating structure at the ...

This image by Shaista Hassan Lone, a scientist at the University of Kashmir, shows two polymorphs—different crystal structures—of 4-(dimethylamino)benzaldehyde. When Lone initially set out to grow ...

Researchers have devised a mathematical approach to predict the structures of crystals -- a critical step in developing many medicines and electronic devices -- in a matter of hours using only a ...

Researchers at New York University have devised a mathematical approach to predict the structures of crystals—a critical step in developing many medicines and electronic devices—in a matter of hours ...

Metalworkers and metallurgists have long appreciated the ability to tailor the performance characteristics of steel (an alloy of iron and carbon), including their strength, hardness, ductility and ...

Duplicates of crystal structures are flooding databases, implicating repositories hosting organic, inorganic, and computer-generated crystals. The issue raises questions about curation practices at ...