A New-Generation Density Functional: Towards Chemical by Igor Ying Zhang,Xin Xu PDF

By Igor Ying Zhang,Xin Xu

A New-Generation Density sensible: in the direction of Chemical Accuracy for Chemistry of major staff Elements covers the latest growth within the improvement of a brand new iteration of density sensible concept (DFT) for exact descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major workforce molecules. during this ebook, the authors current the doubly hybrid density functionals (DHDFs), which dramatically increase the accuracy for predictions of severe homes via together with the function of the digital (unoccupied) orbitals. The authors not just speak about the theoretical bases of 3 periods of DHDFs but in addition reveal their functionality utilizing a few well-established benchmarking information sets.

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A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements (SpringerBriefs in Molecular Science) by Igor Ying Zhang,Xin Xu


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