Journal Article10.1021/CR300500Z
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
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Citations
Classification and quantitative characterisation of the excited states of π-conjugated diradicals
Lujo Matasović,Hugo Bronstein,Richard Friend,Felix Plasser +3 more
TL;DR: The excited states of π-conjugated diradicals are classified and quantitatively characterized. The results provide a comprehensive understanding of the electronic structure-property relationships in these systems and guide the design of novel optoelectronic devices.
Structure and Properties of Coupled Systems: d, f
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Efficient random phase approximation for diradicals
Reza G. Shirazi,Vladimir V. Rybkin,Michael Marthaler,Dmitry S. Golubev +3 more
TL;DR: Researchers apply the random phase approximation to diradical molecules, showing that it renormalizes model parameters and accurately predicts singlet-triplet splitting for 13 molecules, rivaling the NEVPT2 method with two orbitals and two electrons in the active space.
The Spin Chemistry of Nitroxide-Based Organic Biradicals
TL;DR: In this article , a case study on a series of nitroxide-based biradicals is presented, corroborating the EPR measurements with state-of-the-art modeling.
References
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
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