The ongoing integration of quantum chemistry, statistical mechanics, and artificial
intelligence is paving the route toward more effective and accurate strategies for the …

Magnetic spectroscopic techniques such as electron paramagnetic resonance (EPR) and
paramagnetic NMR (PNMR) are valuable tools for understanding the structure and …

Nitroxides are common EPR sensors of microenvironmental properties such as polarity,
numbers of H-bonds, pH, and so forth. Their solvation in an aqueous environment is …

The popular AMBER force-field has been extended to provide an accurate description of
large and flexible nitroxide free-radicals in condensed phases. New atom types have been …

The combination of high-field EPR with site-directed spin-labeling (SDSL) techniques
employing nitroxide radicals has turned out to be particularly powerful in probing the polarity …

Nitroxide radicals have found wide applications as spin labels or probes, and their guest–
host interactions with cyclodextrins exhibit enhanced applications in electron spin …

Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and
are strongly sensitive to the chemical environment, thus representing ideal spin probes and …

Encapsulation of a nitroxide spin label into a host cavity can prolong the lifetime of the spin
label in biological tissues and other environments. Although such paramagnetic …

A general density functional theory/molecular mechanics approach for computation of
electronic g-tensors of solvated molecules is presented. We apply the theory to the …

A density functional restricted–unrestricted approach, capable of evaluating hyperfine
coupling constants with the inclusion of spin polarization effects in a spin-restricted Kohn …