The developments of the open-source chemistry software environment since spring 2020 are described,
with a focus on novel functionalities accessible in the stable branch
of the package or via interfaces with other packages. These developments
span a wide range of topics in computational chemistry and are presented
in thematic sections: electronic structure theory, electronic spectroscopy
simulations, analytic gradients and molecular structure optimizations,
ab initio molecular dynamics, and other new features. This report
offers an overview of the chemical phenomena and processes can address, while showing that is an attractive platform for state-of-the-art
atomistic computer simulations.
Liquid-microjet-based X-ray photoelectron spectroscopy was applied to aqueous triiodide solutions, I3(aq.)-, to investigate the anion's valence- and core-level electronic structure, ionization dynamics, associated electron-correlation effects, and nuclear geometric structure. The...
Recent developments of the sources of intense and ultrashort X-ray pulses stimulate theoretical studies of phenomena occurring on ultrafast timescales. In the present study, spin-flip dynamics in transition metal complexes triggered by sub-femtosecond X-ray pulses are addressed theoretically using a density matrix-based time-dependent configuration interaction approach. The influence of different central metal ions and ligands on the character and efficiency of spinflip dynamics is put in focus. According to our results, slight variations in the coordination sphere do not lead to qualitative differences in dynamics, whereas the nature of the central ion is more critical. However, the behavior in a row of transition metals demonstrates trends that are not consistent with general expectations. Thus, the peculiarities of spin dynamics have to be analyzed on a case-to-case basis.
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