Designing carbon dots for enhanced photo-catalysis: Challenges and opportunities
Carbon dots (CDs) are a fascinating class of nanomaterials with a straightforward design by
means of an organic chemistry toolbox and an unsurmountable potential in the field of …
means of an organic chemistry toolbox and an unsurmountable potential in the field of …
Surface hopping modeling of charge and energy transfer in active environments
An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly (2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1, 4‐phenylene …
M Ltayef, M Mbarek, MM Almoneef… - International Journal of …, 2023 - Wiley Online Library
In this work, two different composite architectures have been investigated. These materials
are formed by the block and ramified MEHPPV‐P3HT copolymers mixing with the PCBM …
are formed by the block and ramified MEHPPV‐P3HT copolymers mixing with the PCBM …
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 …
assembled monolayers or micelles. The interaction between azobenzene units leads to a …
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method
A Ponra, AJ Etindele, O Motapon… - Theoretical Chemistry …, 2021 - Springer
Abstract Singlet oxygen (^ 1 1 O _2 2) comes in two flavors—namely the dominant lower-
energy a\,^ 1 Δ _g a 1 Δ g state and the higher-energy shorter-lived b\,^ 1 Σ _g^+ b 1 Σ g+ …
energy a\,^ 1 Δ _g a 1 Δ g state and the higher-energy shorter-lived b\,^ 1 Σ _g^+ b 1 Σ g+ …
(De) localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments
Molecular excitons play a central role in processes of solar energy conversion, both natural
and artificial. It is therefore no wonder that numerous experimental and theoretical …
and artificial. It is therefore no wonder that numerous experimental and theoretical …
[HTML][HTML] Lighting-up nanocarbons through hybridization: Optoelectronic properties and perspectives
In recent years, a plethora of material systems have been designed and prepared to
increase the performance of light harvesting and light-emitting technologies, and to develop …
increase the performance of light harvesting and light-emitting technologies, and to develop …
Excited state properties of an A–D–A non-fullerene electron acceptor: a LC-TD-DFTB study
RB Ribeiro, MTN Varella - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Understanding charge transfer processes is essential to estimate the performance of organic
photovoltaic technologies. Although experimental production is on the rise, predictability …
photovoltaic technologies. Although experimental production is on the rise, predictability …
How the size and density of charge-transfer excitons depend on heterojunction's architecture
We have characterized the size, intensity, density, and distribution of charge-transfer (CT)
excitons as a function of the acceptor–donor architecture of prototypical organic interfaces …
excitons as a function of the acceptor–donor architecture of prototypical organic interfaces …
Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations
Studies of ultrafast relaxation of molecular chromophores are complicated by the fact that
most chromophores of biological and technological importance are rather large molecules …
most chromophores of biological and technological importance are rather large molecules …