Crystal structures are common and familiar to us in substances such as salt, ice and sand. Scientists define them by their regular patterns and symmetry — the way the atoms and molecules are organized ...

Nature Materials - Crystal structure prediction from first principles. ... In template design, organic cations are grown to match a target microporous structure. An example is shown in Fig. 5, ...

These simulations revealed an original structure with small internal tunnels that had never been seen before. This new crystal form, called "Zangenite", could be used to create innovative materials.

Crystal structure prediction (CSP) is typically addressed by combining first-principles calculations with optimization algorithms. For example, ...

We know of around 48,000 inorganic crystal structures, which provide materials with a range of properties. Now, an AI created by Google DeepMind has predicted over 2 million more possibilities ...

For example the crystal structure of a medicine can affect whether the pill you take dissolves in your stomach or not, and the crystal structure in chocolate can significantly affect its taste. These ...

New study shows novel crystal structure for hydrogen under high pressure Date: January 14, 2022 Source: Japan Advanced Institute of Science and Technology ... Carbon, for example, ...

Boron forms compounds with most elements in the Periodic Table and many of these have exceptionally complicated crystal structures, as well as counter-intuitive compositions. For example, YB66 or ...

In one dramatic example of the necessity of predicting crystal structures, scientists in the late 1990s discovered that capsules of the HIV drug ritonavir later transformed from the known crystal ...