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Journal of Computational Chemistry
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Journal of Computational Chemistry
Article . 2016 . Peer-reviewed
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Article . 2020
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Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties

Authors: James S. M. Anderson; Juan I. Rodríguez; Paul W. Ayers; Andreas W. Götz;

Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties

Abstract

The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density‐functional theory at both the nonrelativistic level and using the scalar relativistic zeroth‐order regular approximation. Relativistic effects on the QTAIM properties and topology of the electron density can be significant for chemical systems with heavy atoms. It is important, therefore, to use the appropriate relativistic treatment of QTAIM (Anderson and Ayers, J. Phys. Chem. 2009, 115, 13001) when treating systems with heavy atoms. © 2016 Wiley Periodicals, Inc.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
18
Top 10%
Average
Top 10%
hybrid
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