“In Silico Design of Photoswitch for Photo-Ejection and Recapture of Ca2+ Using Density Functional Theory”

https://pubmed.ncbi.nlm.nih.gov/38115702

This study presents an in silico strategy using Density Functional theory to design and optimize the properties of a new class of photoswitch based on Excited-State Cation Transfer, specifically for a betaine pyridinium chromophore with a 15-aza-5-crown and various substituents, with the goal of efficiently photo-ejecting and re-capturing a Ca2+ cation, but this optimal system has not been achieved yet.