The close relationship between AI and highly complicated scientific computing can be seen in the fact that both the 2024 ...

In an article published in the journal Nature, researchers introduced a machine learning model trained on electron density for generating host-guest binders, outputted as a simplified molecular-input ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

The picture shows a close-up of one carbon atom. A hydrogen atom has one proton as the nucleus and one electron in the region outside the nucleus. The electron and proton are attracted to each other.

The redistribution of electronic density in molecules after they absorb ... The ability to measure the electron and charge ...