Cover Feature: Overcoming Challenges in Density Functional Theory‐Based Calculations of Hyperfine Coupling Constants for Heavy Heteroatom Radicals (ChemPhysChem 10/2025)
The Cover Feature shows the exploration of relativistic one- and four-component DFT methods for predicting hyperfine coupling constants in heavy heteroatom radicals. This study outlined in M. Witwicki’s Research Article (DOI: 10.1002/cphc.202400978) offers a practical blueprint for overcoming the computational challenges posed by these complex species, helping both computational chemists and experimentalists ascend the mountain range of difficulties and reveal the hidden electronic structure of heavy-element radicals.
Authors
- Maciej Witwicki (ORCID: https://orcid.org/0000-0002-9347-2538)
Institutions
- University of Wrocław (PL)
Publication Details
- Journal
- ChemPhysChem
- Published
- 2025-05-19
- DOI
- https://doi.org/10.1002/cphc.202581002
- Primary Topic
- Free Radicals and Antioxidants
- Type
- article
- Field-Weighted Citation Impact
- 0.00