Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 43(21), p. 23865-23879, 2019
DOI: 10.1039/c9cp03935j
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Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept
Journal article published in 2019 by
Robert Balawender 
,
Michael Lesiuk ,
Frank De Proft ,
Christian Van Alsenoy ,
Paul Geerlings
,
Michael Lesiuk ,
Frank De Proft ,
Christian Van Alsenoy ,
Paul Geerlings
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Abstract
Alchemical derivatives have been used previously to obtain information about transformations in which the number of electrons is unchanged. Here an approach for combining changes in both the number of electrons and the nuclear charge is presented.