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...

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Detalles Bibliográficos
Autores principales: Leach, Isaac F., Belpassi, Leonardo, Belanzoni, Paola, Havenith, Remco W. A., Klein, Johannes E. M. N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Articles
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

Internet

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

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