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The spin transition in the reactions of the derivatives of imidazo[1,2-a]pyrazin-3(7H)-one with a triplet molecular oxygen is examined by the geometry optimization and the electronic matrix elements for spin-orbit coupling (SOC) is evaluated by using the full Pauli-Breit SOC operator. An optimal state is present for the suppression of SOC in the charge-transfer-induced luminescence (CTIL) for the peroxide, which is related with the ability of a substituent to donate an electron.

The [super 1]H hyperfine coupling constant (hfc) tensors and the spin density distribution of the excited triplet state of the carotenoid peridinin in the refolded peridinin-chlorophyll-protein (RFPCP) antenna are described. The studies are used for elucidating the electronic structure of other short-lived carotenoid triplet states.

The direct measurements of both tilt and twist angles for many typical aromatic self-assembled monolayers (SAMs) are described. The studies have shown that aromatic molecules in the respective SAMs on Au(111) are not only tilted but also twisted, where the exact twist angle depends on the molecular architecture.

IBM researchers Cyrus Hirjibehedin, Christopher Lutz and Andreas Heinrich have offered a direct approach to measuring the coupling strength, where they have built a simple spin chain composed of 10 manganese atoms and systematically measured how the spin excitation spectrum changed as each new atom is added. The IBM experiment has shown how even simple spin Hamiltonians reproduce microscopic measurement and has set stage for creating designer magnets.