Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00535
Abstract: X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core–electron binding energy (CEBE) analysis. We extend the development of real-space pseudopotential methods to calculating 1s, 2s, and 2p3/2… read more here.
Keywords: ray photoelectron; space; real space; third row ... See more keywords
Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?
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DOI: 10.3390/molecules27238230
Abstract: The quality of theoretical NMR shieldings calculated at the quantum-chemical level depends on various theoretical aspects, of which the basis set type and size are among the most important factors. Nevertheless, not much information is… read more here.
Keywords: quality; nmr shieldings; third row; cbs ... See more keywords