Figure 4.

(a) Spatial distribution function of water oxygen (red) and hydrogen (white) atoms around ibuprofen.⁶⁷ (b) Sticks and convoluted QM/FQ UV–vis absorption spectrum of anionic Ibuprofen in aqueous solution. Colored sticks stand for different excited states, from which S1, S2, and S3 are labeled. Ibuprofen was freely allowed to move during MD simulations. QM level: CAM-B3LYP/6-311++G(d, p). Images adapted with permission under a Creative Commons CC BY License from ref (67). Copyright 2022 MDPI.