Carbenes are a remarkable type of molecules because the two electrons that might be paired or unpaired, providing singlet triplet state, respectively. The preference for one these states can measured by singlet-triplet energy gap; however, theoretical prediction is challenging when static correlation arises, and an adequate balance with dynamic required to achieve correct predictions. Piris Nat...

Singlet exciton fission allows the fast and efficient generation of two spin triplet states from one photoexcited singlet. It has the potential to improve organic photovoltaics, enabling efficient coupling to the blue to ultraviolet region of the solar spectrum to capture the energy generally lost as waste heat. However, many questions remain about the underlying fission mechanism. The relation...

Carotenoids are important biomolecules that are ubiquitous in nature and find widespread application in medicine. In photosynthesis, they have a large role in light harvesting (LH) and photoprotection. They exert their LH function by donating their excited singlet state to nearby (bacterio)chlorophyll molecules. In photosynthetic bacteria, the efficiency of this energy transfer process can be a...

Product state properties from the photodissociation of ozone in the ultraviolet Hartley band are investigated by trajectory surface-hopping calculations. The diabatic B and R state potential energy and coupling surfaces of Schinke and McBane [J. Chem. Phys. 132, 044305 (2010)] are employed. The properties computed include rotational and vibrational distributions in both the singlet and triplet ...

Structure and bonding for a series of oxo-bridged and sulphur bridged alkali-metal centers (M-X-M: Li, Na and K; X = O, S) are studied for various M-X-M angles. The structures for these charge-transfer systems are compared with H-X-H. These chargetransfer systems show bonding and structures that are distinctively different from the covalent H-X-H molecules. The singlet-triplet gap for all of th...

In the present study, we show that for one-electron oxidized A-T or G-C base pairs the singly occupied molecular orbital (SOMO) is located on A or G and is lower in energy than the doubly occupied highest-occupied molecular orbital (HOMO) localized to the pyrimidines, T or C. This directs second ionizations to the pyrimidine bases resulting in triplet state diradical dications, (A(•+)-T(•+)) an...

We report results of calculations of the effect of spin-orbit interaction on electron spin relaxation in a lateral quantum dot. Our study is motivated by puzzling results of high source-drain transport measurements of singlet-triplet transitions of two electrons in lateral and vertical devices that show a strong asymmetry as a function of the applied magnetic field. Using exact diagonalization ...

The effect of various abiotic stresses on photosynthetic apparatus is inevitably associated with formation of harmful reactive oxygen species (ROS). In this review, recent progress on ROS production by photosystem II (PSII) as a response to high light and high temperature is overviewed. Under high light, ROS production is unavoidably associated with energy transfer and electron transport in PSI...

Photochemical upconversion is a regenerative process that transforms lower-energy photons into higher-energy light through two sequential bimolecular reactions, triplet sensitization of an appropriate acceptor followed by singlet fluorescence producing triplet−triplet annihilation derived from two energized acceptors. This laboratory directly investigates this phenomenon using the facile photo-...