Density functional theory for transition metals and transition metal chemistry.

By Christopher J. Cramer, Donald G. Truhlar. Physical Chemistry, Chemical Physics - PCCP, 2009

1,497 citations recorded by the source corpus.

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

Elucidating reaction mechanisms on quantum computers (2016, background): “While approximate approaches, such as density functional theory [2], are very popular and have successfully been applied to all kinds of correlated electronic structures, their accuracy is too low for truly reliable quantitative predictions (see, e.”
Status and Challenges of Density Functional Theory (2020, background): “Transition-metal chemistry is another application area that can be difficult for DFT [56], especially the treatment of inherently multiconfigurational systems and especially for hybrid functionals.”
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, background): “(ii) According to the results presented in the previous section, one property that will need major attention in the future is the treatment of multi-reference systems and this is confirmed by the increase in computational studies on transition metal chemistry [115].”
Density functional theory: Foundations reviewed (2014, methodology): “Moreover, the errors generated by the commonly used functionals do not show systematic trends in the prediction of molecular properties [122–130].”