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

"This new method allows us to observe and understand how the bimetallic single-atom catalyst changes while ... derived s and p peaks to high-energy orbitals. Dynamic evolution of adaptive matching ...

When two atoms are close, their orbitals overlap, and electrons can “hop” from one atom to another. In the presence of a magnetic field, that hopping behavior becomes more complex. On a ...

Researchers named the compound “berkelocene” because it is comparable to the compound “uranocene,” a uranium-containing ...

An international team of researchers at the Karlsruhe Institute of Technology (KIT) has developed a new method for analyzing actinides. The method provides unique insights into the electronic ...

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

The frontier molecular orbitals include the lowest unoccupied molecular orbital ... More information on standard orientation of every atom was presented in Supporting Information in detail. In this ...

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 ...