Just as you can build many different structures from a pile of identical Lego® bricks, molecules can pack together in many different ways to form different crystal structures, producing compounds with ...

“Crystal Math” uses equations—and minimal resources—to rapidly predict the 3D structures of molecular crystals, which could speed up R&D for drugs and electronic devices. Researchers at New York ...

The ability to predict crystal structures is a key part of the design of new materials. New research shows that a mathematical algorithm can guarantee to predict the structure of any material just ...

The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

To date, solving structures of potential therapeutics using X-ray diffraction (XRD) has been an assumed, pivotal step in the drug development process. But a recent paper by a team of researchers led ...

Using artificial intelligence to create new things is all the rage right now. Whether you want text, computer code, or images, there are uncountable generative AI models that can oblige. Google ...

When scientists study how materials behave under extreme conditions, they typically examine what happens under compression. But what occurs when you pull matter apart in all directions simultaneously?

Researchers discovered two new crystals made from water and table salt at low temperatures, below about minus 50 C. The known structure (left) has one salt molecule (yellow and green balls) to two ...