Electronic structure of atoms and molecules articles from across Nature Portfolio

Energy and charge transfer processes like Interatomic Coulombic Decay (ICD) play an important role in the relaxation of excited atoms or molecules in dense media such as biological tissue. Here, we present a method to experimentally determine the site-specific efficiency of the ICD process, which is in quantitative agreement with theoretical calculations.

The quantum properties of hydrogen atoms in zeolite-catalyzed reactions are generally neglected due to high computational costs. Here, the authors leverage machine learning to derive accurate quantum kinetics for proton transfer reactions in heterogeneous catalysis.

Highly charged ions (HCIs) have opened up various research frontiers in fundamental physics, such as recent proposals for atomic clocks based on heavy HCIs with many electrons. This paper demonstrates a laser spectroscopic method using an electron beam ion trap plasma with a quasi-Zeeman-free low magnetic field to deepen understanding of their hyperfine structure.

Breaking of Lorentz symmetry is related to the unification of fundamental forces and the extension of the standard model. Here the authors provide updated bounds on the Lorentz violation, by using measurements with trapped Yb+ ion, that represent an improvement over existing results.

Atoms and molecules under extreme temperature and pressure can be investigated using dense plasmas achieved by laser-driven implosion. Here the authors report spectral change of copper in billions atmosphere pressure that can only be explained by a self-consistent approach.

Accurately computed chemisorption energies are essential for modeling catalytic conversions in heterogeneous catalysis, but are challenging to obtain. Here authors combine two approaches to improve this situation: standard DFT applied to the extended system, and small cluster models that can be treated with higher-level computational techniques to improve the description of chemical bonding.