Chemical transferability of functional groups follows from the nearsightedness of electronic matter

Significance The empirically observed transferability of functional groups is shown to follow from Kohn’s nearsightedness principle for electron density. To show this, we analytically calculated and analyzed the softness kernel for molecules. The relevance of this work touches on physics (the nearsightedness principle), molecular chemistry and materials science (chemical transferability and similarity), and computer science (machine-learning approaches for pharmaceutical and materials design).

Chemical transferability of functional groups follows from the nearsightedness of electronic matter Journal Articles