ArticleJournal of computational chemistry2025
Not Just Another Crystal Field Software.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed.
- The fine effects of high magnetic fields on hyperfine shifts.Chemical science · 2026Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
This manuscript presents NJA-CFS, a Python-based comprehensive toolkit for crystal field/ligand field calculations. NJA-CFS is designed to perform simulations of electronic structure properties, including the magnetic ones, for transition metals and lanthanoid complexes, giving access to several CF/LF parametrization schemes, from point-charge model and AOM to AILFT parameters, putting great effort in the implementation of routines for CF parameters manipulation and rotation. NJA-CFS was designed to meet the needs of both first-time users of crystal field theory and those who require a high degree of flexibility in the choice of crystal field parameters formalisms. In this manuscript, we present the theoretical foundations of the program routines and the comparison of NJA-CFS calculation results either to experimental data or ab initio computations, proving the advantages that access to multiple CFPs formalism can bring in. We also present intuitive applications of the NJA-CFS routines to didactically valuable examples, like the projection of CF/LF splitting on real d- and f- orbitals and the calculations of Tanabe-Sugano diagrams for arbitrary symmetries and with the inclusion of spin-orbit coupling.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.