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• W3095091809 endingPage "255" @default.
• W3095091809 startingPage "241" @default.
• W3095091809 abstract "The computational modeling of metal complexes has been developed to an extent where a large variety of spectroscopic properties, reactivities and stabilities of mono- and oligonuclear complexes can be efficiently and reliably computed. There is a large arsenal of computational methods for the modeling of coordination compounds, spanning a wide range of scales in terms of theoretical basis, accuracy of the data in comparison with experiment, and accessibility in terms of computer power. Relevant current approaches and their limits and possible pitfalls that are discussed include ab-initio and DFT-based quantum-chemical, molecular mechanical, ligand-field-based methods and various combinations thereof, as well as approaches related to machine-learning, artificial intelligence, molecular docking and empirical structure-property correlations." @default.
• W3095091809 created "2020-11-09" @default.
• W3095091809 creator A5018905339 @default.
• W3095091809 date "2021-01-01" @default.
• W3095091809 modified "2023-10-14" @default.
• W3095091809 title "Computational Coordination Chemistry" @default.
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