Cargando…
Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes
Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexes become more demanding due to increased complexit...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8911565/ https://www.ncbi.nlm.nih.gov/pubmed/35268601 http://dx.doi.org/10.3390/molecules27051500 |