Visualizing and characterizing excited states from time-dependent density functional theory

JM Herbert - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …

Manipulating Multiple Resonance-Charge Transfer Hybrid Proportion for Developing Red Narrowband Thermally Activated Delayed Fluorescence Materials

P Li, Y Zhang, Q Lv, C Sun, W Li, C Zhou… - The Journal of …, 2023 - ACS Publications
Multiple resonance thermally activated delayed fluorescence (MR-TADF) materials have
attracted increasing attention because of their 100% exciton utilization capability and …

Amine-reactive BODIPY dye: spectral properties and application for protein labeling

KV Ksenofontova, AA Kerner, AA Ksenofontov… - Molecules, 2022 - mdpi.com
A boron-dipyrromethene (BODIPY) derivative reactive towards amino groups of proteins
(NHS-Ph-BODIPY) was synthesized. Spectroscopic and photophysical properties of amine …

Visible Light Induced Exciton Dynamics and trans-to-cis Isomerization in Azobenzene Aggregates: Insights from Surface Hopping/Semiempirical Configuration …

E Titov - ACS omega, 2024 - ACS Publications
Assemblies of photochromic molecules feature exciton states, which govern photochemical
and photophysical processes in multichromophoric systems. Understanding the …

Exciton localization and transfer in azobenzene aggregates: A surface hopping molecular dynamics study

E Titov - The Journal of Physical Chemistry C, 2023 - ACS Publications
Molecular photoswitches are a promising class of molecules for the development of new
functional, light-controlled materials. In complex systems composed of multiple …

Multiconfigurational Excitonic Couplings in Homo-and Heterodimer Stacks of Azobenzene-Derived Dyes

RE Daoud, R Cacciari, L De Vico - The Journal of Physical …, 2024 - ACS Publications
Molecular excitons play a major role within dye aggregates and hold significant potential for
(opto) electronic and photovoltaic applications. Numerous studies have documented …

The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case

E Titov - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Molecular exciton dynamics underlie energy and charge transfer processes in organic
multichromophoric systems. A particularly interesting class of the latter is multiphotochromic …

Effect of conformational disorder on exciton states of an azobenzene aggregate

E Titov - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Azobenzene is a prototypical molecular photoswitch, widely used to trigger a variety of
transformations at different length scales. In systems like self-assembled monolayers or …

Achieving narrowband emissions with tunable colors for multiple resonance-thermally activated delayed fluorescence materials: effect of boron/nitrogen number and …

P Li, Y Zhang, W Li, C Zhou, R Chen - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
The boron/nitrogen (B/N)-based multiple resonance-thermally activated delayed
fluorescence (MR-TADF) materials with tunable colors have attracted widespread attention …

A Photoswitchable Metallocycle Based on Azobenzene: Synthesis, Characterization, and Ultrafast Dynamics

RI Petrikat, J Hornbogen, MJP Schmitt… - … A European Journal, 2024 - Wiley Online Library
Abstract The novel photoswitchable ligand 3, 3'‐Azobenz (metPA) 2 (1) is used to prepare a
[Cu2 (1) 2](BF4) 2 metallocycle (2), whose photoisomerization was characterized using …