Journal article
Chemical transferability of functional groups follows from the nearsightedness of electronic matter
Abstract
We establish the physical origins of chemical transferability from the perspective of the nearsightedness of electronic matter. To do this, we explicitly evaluate the response of electron density to a change in the system, at constant chemical potential, by computing the softness kernel, [Formula: see text] The softness kernel is nearsighted, indicating that under constant-chemical-potential conditions like dilute solutions changing the …
Authors
Fias S; Heidar-Zadeh F; Geerlings P; Ayers PW
Journal
Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, No. 44, pp. 11633–11638
Publisher
Proceedings of the National Academy of Sciences
Publication Date
October 31, 2017
DOI
10.1073/pnas.1615053114
ISSN
0027-8424