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physics.chem-ph2026
Quantum Sensing with Triplet Pair States: A Theoretical Study
Maria Grazia Concilio, Yiwen Wang, Siyuan Wang +1
Molecular quantum sensors represent a promising frontier for the detection of nuclear magnetic resonance signals and alternating current magnetic fields at the nanoscale, potential…
physics.chem-ph2025
Triplet J-driven DNP, a proposal to increase the sensitivity of solution-state NMR without microwave
Maria Grazia Concilio, Yiwen Wang, Linjun Wang +1
Dynamic nuclear polarization (DNP) is an important method to enhance the limited sensitivity of nuclear magnetic resonance (NMR). Using the existing mechanisms such as Overhauser D…
physics.chem-ph2016
Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop
Maria Grazia Concilio, Alistair J. Fielding, Richard Bayliss +1
A quantum-mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a…