Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

I Knysh, F Lipparini, A Blondel, I Duchemin… - Journal of Chemical …, 2024 - ACS Publications
To expand the QUEST database of highly accurate vertical transition energies, we consider
a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone …

[HTML][HTML] Azobenzene photoisomerization dynamics: Revealing the key degrees of freedom and the long timescale of the trans-to-cis process

AK Schnack-Petersen, M Pápai, KB Møller - Journal of Photochemistry and …, 2022 - Elsevier
The photoisomerization reaction of azobenzene in both directions have been investigated
with a density functional theory based approach using the surface hop** procedure with …

The approximate coupled-cluster methods CC2 and CC3 in a finite magnetic field

MP Kitsaras, L Grazioli, S Stopkowicz - The Journal of Chemical …, 2024 - pubs.aip.org
In this paper, we report on the implementation of CC2 and CC3 in the context of molecules
in finite magnetic fields. The methods are applied to the investigation of atoms and …

[HTML][HTML] On the low-lying electronically excited states of azobenzene dimers: Transition density matrix analysis

E Titov - Molecules, 2021 - mdpi.com
Azobenzene-containing molecules may associate with each other in systems such as self-
assembled monolayers or micelles. The interaction between azobenzene units leads to a …

Exciton States of Azobenzene Aggregates: A First‐Principles Study

E Titov, A Beqiraj - Advanced Theory and Simulations, 2023 - Wiley Online Library
Interaction between azobenzene‐containing molecules in supramolecular structures or self‐
assembled monolayers (SAMs) results in the formation of molecular exciton states. These …