Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

WASHINGTON — A new report from the National Academies of Sciences, Engineering, and Medicine examines how the U.S. Department of Energy could use foundation models for scientific research, and finds ...

This diagram illustrates how the team reduces quantum circuit complexity in machine learning using three encoding methods—variational, genetic, and matrix product state algorithms. All methods ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...