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Efficient Computation of Geometries for Gold Complexes
Computationally obtaining structural parameters along a reaction coordinate is commonly performed with Kohn‐Sham density functional theory which generally provides a good balance between speed and accuracy. However, CPU times still range from inconvenient to prohibitive, depending on the size of the...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8252628/ https://www.ncbi.nlm.nih.gov/pubmed/33729673 http://dx.doi.org/10.1002/cphc.202001052 |