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Two-electron two-nucleus effective Hamiltonian and the spin diffusion barrier.
Sci Adv
January 2025
Institute of Molecular Physical Science, ETH Zurich, 8093 Zurich, Switzerland.
Dynamic nuclear polarization (DNP) and emerging quantum technologies rely on the spin transfer in electron-nuclear hybrid quantum systems. Spin transfers might be suppressed by larger couplings, e.g.
View Article and Find Full Text PDFThe Electronic Spin State of Diradicals Obtained from the Nuclear Perspective: the Strange Case of Chichibabin Radicals.
Chemphyschem
December 2024
Oxford University, Department of Chemistry, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
With a view towards the development of molecular spintronics, non-linear optics, and qubits, a great amount of research effort aims to establish the factors which govern the spin classification of diradicals. Electron spin resonance (ESR) is an indispensable tool for such research. However, in some cases, the mere presence of an ESR spectrum is insufficient to ascertain that the presumed diradical is indeed a triplet state.
View Article and Find Full Text PDFA General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches.
J Chem Theory Comput
December 2024
Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany.
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from organic to inorganic chemistry, or even from electrons to other Fermions, such as protons or muons.
View Article and Find Full Text PDFAnalysis of polaron pair lifetime dynamics and secondary processes in exciplex driven TADF OLEDs using organic magnetic field effects.
Sci Rep
December 2024
Semiconductor Physics, Institute of Physics, Chemnitz University of Technology, 09126, Chemnitz, Germany.
Magnetic field effects (MFEs) in thermally activated delayed fluorescence (TADF) materials have been shown to influence the reverse intersystem crossing (RISC) and to impact on electroluminescence (EL) and conductivity. Here, we present a novel model combining Cole-Cole and Lorentzian functions to describe low and high magnetic field effects originating from hyperfine coupling, the Δg mechanism, and triplet processes. We applied this approach to organic light-emitting devices of third generation based on tris(4-carbazoyl-9-ylphenyl)amine (TCTA) and 2,2',2″-(1,3,5-benzinetriyl)-tris(1-phenyl-1-H-benzimidazole) (TPBi), exhibiting blue emission, to unravel their loss mechanisms.
View Article and Find Full Text PDFRoom-Temperature Optical Spin Polarization of an Electron Spin Qudit in a Vanadyl-Free Base Porphyrin Dimer.
J Am Chem Soc
December 2024
Department of Chemistry "U. Schiff", University of Florence & UdR INSTM Firenze, 50019 Sesto Fiorentino, Italy.
Photoexcited organic chromophores appended to molecular qubits can serve as a source of spin initialization or multilevel qudit generation for quantum information applications. So far, this approach has been primarily investigated in chromophore-stable radical systems. Here, we extend this concept to a linked oxovanadium(IV) porphyrin-free-base porphyrin dimer.
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