JBIC Journal of Biological Inorganic Chemistry

, Volume 11, Issue 6, pp 702–711 | Cite as

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

  • Frank Neese


The past decade has witnessed an explosive activity in the application of quantum chemical methods to problems of bioinorganic chemistry. It is now almost commonplace to publish an experimental paper together with quantum chemical calculations. The calculations serve either to validate the conclusions that have been reached from the analysis of the experiments or to distinguish between those possibilities that were left open. In addition, there are many purely theoretical investigations which address various structural and mechanistic aspects of metalloprotein structure and function. In this context the term ‘quantum chemical methods’ has been applied almost synonymously with density functional theory (DFT). Despite the enormous popularity of DFT in bioinorganic chemistry, one frequently voiced complaint from the experimental community is that the calculations often take too little or no notice of the available experimental results. For example, a number of theoretically...


Density Functional Theory Generalize Gradient Approximation Hyperfine Coupling Hybrid Functional Bioinorganic Chemistry 
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Copyright information

© SBIC 2006

Authors and Affiliations

  1. 1.Institut für Physikalische und Theoretische ChemieUniversität BonnBonnGermany

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