Introduction to a special issue of <i>Magnetic Resonance</i> in honour of Robert Kaptein at the occasion of his 80th birthday

This publication, in honour of Robert Kaptein's 80th birthday, contains contributions from colleagues, many of whom have worked with him, and others who admire his work and have been stimulated by his research. The contributions show current research in biomolecular NMR, spin hyperpolarisation and spin chemistry, including CIDNP (chemically induced dynamic nuclear polarisation), topics to which he has contributed enormously. His proposal of the radical pair mechanism was the birth of the field of spin chemistry, and the laser CIDNP NMR experiment on a protein was a major breakthrough in hyperpolarisation research. He set milestones for biomolecular NMR by developing computational methods for protein structure determination, including restrained molecular dynamics and 3D NMR methodology. With a lac repressor headpiece, he determined one of the first protein structures determined by NMR. His studies of the lac repressor provided the first examples of detailed studies of protein nucleic acid complexes by NMR. This deepened our understanding of protein DNA recognition and led to a molecular model for protein sliding along the DNA. Furthermore, he played a leading role in establishing the cluster of NMR large-scale facilities in Europe. This editorial gives an introduction to the publication and is followed by a biography describing his contributions to magnetic resonance.

A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions

A quantum algorithm “Bayesian exchange coupling parameter calculator with broken-symmetry wave function (BxB)” enables us to calculate Heisenberg exchange coupling parameter J without inspecting total energies of individual spin states, within 1 kcal mol−1 of energy tolerance.

Graphene Oxyhydride Catalysts in View of Spin Radical Chemistry

This article discusses carbocatalysis that are provided with amorphous carbons. The discussion is conducted from the standpoint of the spin chemistry of graphene molecules, in the framework of which the amorphous carbocatalysts are a conglomerate of graphene-oxynitrothiohydride stable radicals presenting the basic structure units (BSUs) of the species. The chemical activity of the BSUs atoms is reliably determined computationally, which allows mapping the distribution of active sites in these molecular catalysts. The presented maps reliably show the BSUs radicalization provided with carbon atoms only, the nonterminated edge part of which presents a set of active sites. Spin mapping of carbocatalysts active sites is suggested as the first step towards the spin carbocatalysis of the species.

Fine tuning of electron transfer and spin chemistry parameters in triarylamine–bridge–naphthalene diimide dyads by bridge substituents

A series of donor–acceptor dyads with diverse meta-conjugated benzene bridges show a pronounced magnetic field dependent charge recombination.

Spin-chemistry concepts for spintronics scientists

Spin chemistry and spintronics developed independently and with different terminology. Until now, the interaction between the two fields has been very limited. In this review, we compile the two “languages” in an effort to enhance communication. We expect that knowledge of spin chemistry will accelerate progress in spintronics.