Dye chemistry with time-dependent density functional theory

AD Laurent, C Adamo, D Jacquemin - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

Assessment of the ωB97 family for excited-state calculations

D Jacquemin, EA Perpete, I Ciofini… - Theoretical Chemistry …, 2011 - Springer
We benchmark three recently proposed range-separated hybrids, namely ωB97, ωB97X and
ωB97XD in the framework of time-dependent density functional theory simulations of …

Photoresponsive Nanometer-Sized CdS Colloids Assembled into Photonic Crystals within Polydimethylsiloxane as Multicolored Anticounterfeiting Labels

Z Liu, Z Chen, S Yang, H Jia, J Wei - ACS Applied Nano Materials, 2023 - ACS Publications
In this study, we combined CdS photonic crystals with polydimethylsiloxane (PDMS) to
develop a photoresponsive CdS/PDMS photonic crystal (CdS/PDMS PC) composite, which …

Spirooxazine-fulgide biphotochromic molecular switches with nonlinear optical responses across four states

J Yuan, Y Yuan, X Tian, J Sun, Y Ge - The Journal of Physical …, 2016 - ACS Publications
A new type of prototypical biphotochromic switches combining spirooxazine and fulgide has
been synthesized, and their nonlinear optical (NLO) responses have been theoretically …

Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice

ER Galimov, VV Kostjukov - Theoretical Chemistry Accounts, 2024 - Springer
The effects of hybrid functionals and solvents (nonpolar, polar aprotic, and polar protic) on
the results of calculating the photochemical transformations of unsubstituted spirooxazine …

A solution-and solid-state investigation of medium effects on charge separation in metastable photomerocyanines

DG Patel, MM Paquette, RA Kopelman… - Journal of the …, 2010 - ACS Publications
The effects of solution-state dielectric and intermolecular interactions on the degree of
charge separation in metastable spirooxazine photomerocyanines (PMCs) is investigated …