For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that ...

This article reaffirms the designation of ‘collective bonding’, using additional computational tools to support the original ...

Quantum calculations of molecular systems often require extraordinary amounts of computing power; these calculations are ...

Florida State University researchers have unlocked a new method for producing one class of 2D material and for supercharging ...

How can aromatic compounds be separated from aliphatic compounds efficiently without having to rely on energy-intensive ...

David Baker, Demis Hassabis and John M. Jumper have been awarded the Nobel Prize in chemistry for their research into ...

Now, researchers at the University of Reading and University College London have introduced an innovative artificial ...

Researchers have developed an AI model that predicts atomic arrangements in crystal structures, streamlining the discovery of ...

The system was never taught any physics or chemistry rules, but instead figured them out on its own. It learned things like ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...