Dynamic Nuclear Polarization-Enabled Quantum Sensing for Investigating Peptide Configurations
Cross Effect Dynamic Nuclear Polarization to quantum mechanically sense the distances between electron spins.
Cross Effect Dynamic Nuclear Polarization to quantum mechanically sense the distances between electron spins.
Floquet theory is introduced to treat nuclear and electron spin dynamics driven by a periodic Hamiltonian.
Quantum mechanical simulations to determine the hidden relationship between spin-spin coupling and DNP amplification performance.
We found that both radicals show a temperature dependent distribution of J couplings, and the source of this distribution to be conformational dynamics. To qualify this conformational dependence of J coupling in both molecules we carry out Broken Symmetry DFT calculations which show that the biradical rotamer distribution can account for a large distribution of J couplings, with the magnitude of J coupling directly depending on the relative orientation of the electron spin pair.
The [6]-prismane structure becomes increasingly more stable, relative to the two isolated benzene with an increase in the number of carbon atoms substituted by silicon.
How does a paramagnetic diatomic molecule change its spin-multiplication within a molecular cage?