Crystals—from sugar and table salt to snowflakes and diamonds—don't always grow in a straightforward way. New York University ...

An international team of researchers has developed a new method for parameterizing machine-learning interatomic potentials (MLIP) to simulate magnetic materials, making the prediction of their ...

The initiative, commonly referred to as INTERSECT, has two primary goals. The first is to use AI, robotics, computer ...

Chemists and material scientists conduct research to understand the properties of substances at the atomic and molecular levels. In computational chemistry, these scientists use computer simulations ...

"Undergraduate chemistry students need to get familiar with computer simulations so they can keep pace with advances ... Public Release. This material from the originating organization/author(s) might ...

Computational chemistry describes the use of computer modelling and simulation – including ... the structures and properties of molecules and materials. Computational chemistry is also used ...

The Government of the Russian Federation has been instructed to submit proposals on establishing a supra-departmental mechanism to implement a technological policy for coordinated decision-making ...

As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials ...

The technology, called Single-Molecule Atomic-Resolution Time-resolved Electron Microscopy (SMART-EM for short), lets ...

Alán Aspuru-Guzik and his multinational team of mad scientists are combining chemistry, robotics and AI to fight climate ...

A team of scientists has directly observed catalysis in-action at the atomic level. In mesmerizing new videos, single atoms move and shake during a chemical reaction that removes hydrogen atoms from ...

For the first time, researchers have directly observed catalysis in-action at the atomic level. The real-time observations led to the discovery of new intermediaries and a potentially new reaction ...