Photochromic compounds of the spiropyran family have two main isomers capable of inter-
switching with UV or visible light. In the current review, we discuss recent advances in the …

Spiropyrans undergo Cspiro–O bond breaking to their ring-open protonated E-merocyanine
form upon protonation and irradiation via an intermediate protonated Z-merocyanine isomer …

By using density functional theory (DFT) and time-dependent density functional theory
(TDDFT) methods, the sensing mechanism of a fluorescent probe 2-(2-hydroxyphenyl) …

We performed a theoretical analysis of the BIPS photochemical cycle using an extensive set
of forty hybrid functionals and taking into account a highly polar solvent (methanol). The …

This study proposes a quantitative and qualitative comparison of two popular metrics used
for time-dependent density functional simulations of chromophores when describing …

In this work, excited state ab initio molecular dynamics together with a time resolved
vibrational analysis is employed to shed light on the vibrational photoinduced dynamics of a …

Photoinduced ring-opening, decay, and isomerization of spirobenzopyran have been
explored by the OM2/MRCI nonadiabatic dynamics simulations based on Tully's fewest …

A set of forty hybrid functionals, combined with a 6–31++ G (d, p) basis set and an IEFPCM
solvent description, was applied to calculate the S 0→ S 1 excitation of the …

Electrons and protons are the main actors in play in proton coupled electron transfer (PCET)
reactions, which are fundamental in many biological (ie, photosynthesis and enzymatic …

Small changes in the pH gradient play a critical role in numerous biological and chemical
pathways. Systems capable of monitoring and regulating these changes with high sensitivity …