1 results match your criteria Acta Physico-chimica Sinica[Journal]

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Perspective: Chemical Information Encoded in Electron Density.

Wu Li Hua Xue Xue Bao 2018 Mar;34(6):567-580

Department of Chemistry, Duke University, Durham, NC 27708, USA.

In this perspective, we review the chemical information encoded in electron density and other ingredients used in semilocal functionals. This information is usually looked at from the functional point of view: the exchange density or the enhancement factor are discussed in terms of the reduced density gradient. However, what parts of a molecule do these 3D functions represent? We look at these quantities in real space, aiming to understand the electronic structure information they encode and provide an insight from the quantum chemical topology (QCT). Read More

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http://dx.doi.org/10.3866/PKU.WHXB201801261DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6510500PMC
March 2018
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