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 ...

New works presents a unified theoretical framework to describe the electronic structure of non-Hermitian systems, potentially leading to major advancements in condensed matter physics ...

Researchers in Korea have developed an artificial intelligence (AI) technology that predicts molecular properties by learning ...

Scientists have decoded the electronic structure of water, opening up new perspectives for technological and environmental applications. There is no doubt that water is significant. Without it ...

Electronic structure theory and its applications. Obtaining a solution to the many-electron Schrödinger equation stands as one of the grand challenges in chemistry and physics. Highly accurate ...

To investigate metal‒ligand delocalization of metal porphyrin complexes in aqueous solutions, this study probes the electronic structures of both the metal and ligand sides using soft X-ray ...

A new method in electron microscopy enables sub-20-picometer targeting of individual atoms without prior exposure, opening ...

Electron transport, the energy-generating process inside living cells that enables photosynthesis and respiration, is enhanced in peptides with a collapsed, folded structure. Interdisciplinary ...

The DFT electronic structure shows Cu2+ in a 3d9 configuration with two extremely flat Cu bands crossing the Fermi energy. This puts Pb9Cu(PO4)6O in an ultra-correlated regime and suggests that, ...

In electronic structure for realistic systems, we are lucky that the equations governing the observable properties of molecules, materials and their reactions are known, from the nature of their ...