Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling
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DOI: 10.1002/open.202200020
Abstract: Abstract The calculation of magnetic transition dipole moments and rotatory strengths was implemented at the zeroth‐order regular approximation (ZORA) two‐component relativistic time‐dependent density functional theory (TDDFT) level. The circular dichroism of the spin‐forbidden ligand‐field transitions… read more here.
Keywords: functional theory; time dependent; spin forbidden; spin ... See more keywords
Measurement of the spin-forbidden dark excitons in MoS2 and MoSe2 monolayers
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DOI: 10.1038/s41467-020-17608-4
Abstract: Excitons with binding energies of a few hundreds of meV control the optical properties of transition metal dichalcogenide monolayers. Knowledge of the fine structure of these excitons is therefore essential to understand the optoelectronic properties… read more here.
Keywords: mos2 mose2; forbidden dark; dark excitons; mose2 monolayers ... See more keywords
Role of dark exciton states in the relaxation dynamics of bright 1s excitons in monolayer WSe2
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DOI: 10.1063/5.0064795
Abstract: Monolayer transition metal dichalcogenides (1L-TMDs) are excellent platforms for exciton physics. In tungsten-based 1L-TMDs, the existence of dark excitons at lower energy has important roles for bright exciton relaxation. However, the detailed relaxation dynamics from… read more here.
Keywords: dynamics bright; relaxation dynamics; dark excitons; exciton ... See more keywords
Radially polarized light beams from spin-forbidden dark excitons and trions in monolayer WSe2
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DOI: 10.1364/ome.388913
Abstract: The rich optical properties of transition metal dichalcogenide monolayers (TMD-MLs) render these materials promising candidates for the design of new optoelectronic devices. Despite the large number of excitonic complexes in TMD-MLs, the main focus has… read more here.
Keywords: spin forbidden; light beams; forbidden dark; polarized light ... See more keywords
Spin-Forbidden Addition of Molecular Oxygen to Stable Enol Intermediates—Decarboxylation of 2-Methyl-1-tetralone-2-carboxylic Acid
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DOI: 10.3390/ijms24087424
Abstract: The deprotonation of an organic substrate is a common preactivation step for the enzymatic cofactorless addition of O2 to this substrate, as it promotes charge-transfer between the two partners, inducing intersystem crossing between the triplet… read more here.
Keywords: addition; molecular oxygen; spin forbidden; forbidden addition ... See more keywords