Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the ...

The illustration shows the layers of semiconductor crystal stacked together. Electron orbitals within the layers are represented as sitting atop them. The double-lobed orbitals indicate the locations ...

albeit with slightly larger slices of bread made from cyclooctatetraene (COT), which is a better fit for the heavy metal’s 5f electron orbitals. Sandwiches of COT with other actinides soon ...

Pitt researcher Karl Johnson and scholar Priyanka Bholanath Shukla collaborate to help strengthen an essential electron theory ...

Nitrogen gas (N2) is one of the most abundant yet highly stable gases in the Earth's atmosphere. Its N≡N triple bond has an ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While ...

Controlling how electrons interact in semiconductors is crucial for the development of electronic and optical devices. Quantum scientists have now discovered a surprisingly efficient new mechanism to ...

In enzymes, this can be achieved either by orbital overlap with a suitable transition metal ion, or by electron transfer to form an enzyme-bound reduced oxygen species. Even if the first one ...