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 …
structure method for excited states, due to a favorable combination of low cost and semi …
Unraveling the electronic origin of a special feature in the triplet-minus-singlet spectra of carotenoids in natural photosystems
The influence of carotenoid triplet states on the Qy electronic transitions of chlorophylls has
been observed in experiments on light-harvesting complexes over the past three decades …
been observed in experiments on light-harvesting complexes over the past three decades …
A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study
HA Hussein - Structural Chemistry, 2023 - Springer
In this research, density functional theory (DFT) was used with the B3LYP functional hybrid
and the 6–311++ G (d, p) basis set for the geometry optimization. First, the findings of the …
and the 6–311++ G (d, p) basis set for the geometry optimization. First, the findings of the …
Photo-excited charge transfer from adamantane to electronic bound states in water
X Wang, P Krause, T Kirschbaum… - Physical Chemistry …, 2024 - pubs.rsc.org
Aqueous nanodiamonds illuminated by UV light produce free solvated electrons, which may
drive high-energy reduction reactions in water. However, the influence of water …
drive high-energy reduction reactions in water. However, the influence of water …
Adenine Fine-Tunes DNA Photolyase's Repair Mechanism
The comparative study of DNA repair by mesophilic and extremophilic photolyases helps us
understand the evolution of these enzymes and their role in preserving life on our changing …
understand the evolution of these enzymes and their role in preserving life on our changing …