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Atomic Charges in Molecules: A Classical Concept in Modern Computational Chemistry
James X. Mao<br />
Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA<br />
James X. Mao
University of Pittsburgh
Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA
xim17@pitt.edu
Atomic charge is one of the most important concepts in chemistry. It provides a simple picture of electron density distribution within a molecule. Atomic charges are central roles in many theories which aim to understand structure-property relation of molecules. There exist various ways to calculate atomic charges and they serve different purposes. The correct applications of atomic charges rely on fully understanding the way they are defined.
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