This is because, although formulating the problem of electronic structure is trivial, solving it with reasonable computational resources is known to be exceptionally challenging. The problem is ...

The electronic structure of atoms and molecules is the series of energy levels that it are possible for a bound electron to occupy. This electronic structure determines many of the defining ...

In this work, the authors introduce an unsupervised convolutional autoencoder that clusters materials by electronic band features rather than crystal structures and apply it to search for two ...

National Cancer Institute researchers have developed a method called HORNET for characterizing 3D topological structures of large and flexible RNA molecules. Scientists used atomic force ...

Figuring out certain aspects of a material's electron structure can take a lot out of a computer—up to a million CPU hours, in fact. A team of Yale researchers, though, are using a type of ...

Electronic structure can be shown as a list of numbers or as a diagram. Take lithium for example. The diagram above shows each shell as a circle around the nucleus, with each of the three ...

"This is exciting work that illustrates the powerful synergy between computational chemistry and deep learning, offering fresh ideas for developing more accurate and scalable electronic structure ...