Abstract
In this chapter, the expectation value of the interelectronic repulsion energy operator, 〈Vee〉 is presented as a kind of QS-SM, which consequently can be used as a molecular descriptor in QSAR applications. The efficiency of this parameter in QSAR for different molecular sets will be here examined.
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Carbó-Dorca, R., Robert, D., Amat, L., Gironés, X., Besalú, E. (2000). Electron-electron repulsion energy as a QSAR descriptor. In: Molecular Quantum Similarity in QSAR and Drug Design. Lecture Notes in Chemistry, vol 73. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57273-9_6
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DOI: https://doi.org/10.1007/978-3-642-57273-9_6
Publisher Name: Springer, Berlin, Heidelberg
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