Download e-book for iPad: A New-Generation Density Functional: Towards Chemical by Igor Ying Zhang,Xin Xu

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By Igor Ying Zhang,Xin Xu

A New-Generation Density sensible: in the direction of Chemical Accuracy for Chemistry of major team Elements covers the latest growth within the improvement of a brand new iteration of density sensible conception (DFT) for actual descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major staff molecules. during this e-book, the authors current the doubly hybrid density functionals (DHDFs), which dramatically enhance the accuracy for predictions of serious houses 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 display their functionality utilizing a few well-established benchmarking facts 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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