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@ARTICLE{Bejenke:885584,
      author       = {Bejenke, Isabel and Zeier, Robert and Rizzato, Roberto and
                      Glaser, Steffen J. and Bennati, Marina},
      title        = {{C}ross-polarisation {ENDOR} for spin-1 deuterium nuclei},
      journal      = {Molecular physics},
      volume       = {118},
      number       = {18},
      issn         = {1362-3028},
      address      = {London},
      publisher    = {Taylor $\&$ Francis},
      reportid     = {FZJ-2020-03948},
      pages        = {e1763490 -},
      year         = {2020},
      abstract     = {Efficient transfer of spin polarisation from electron to
                      nuclear spins is emerging as a common target of several
                      advanced spectroscopic experiments, ranging from sensitivity
                      enhancement in nuclear magnetic resonance (NMR) and methods
                      for the detection of single molecules based on optically
                      detected magnetic resonance (ODMR) to hyperfine
                      spectroscopy. Here, we examine the feasibility of
                      electron-nuclear cross-polarisation at a modified
                      Hartmann-Hahn condition (called eNCP) for applications in
                      ENDOR experiments with spin-1 deuterium nuclei, which are
                      important targets in studies of hydrogen bonds in biological
                      systems and materials. We have investigated a two-spin model
                      system of deuterated malonic acid radicals in a single
                      crystal. Energy matching conditions as well as ENDOR signal
                      intensities were determined for a spin Hamiltonian under the
                      effect of microwave and radiofrequency irradiation. The
                      results were compared with numerical simulations and 94-GHz
                      ENDOR experiments. The compelling agreement between
                      theoretical predictions and experimental results
                      demonstrates that spin density operator formalism in
                      conjunction with suitable approximations in regard to spin
                      relaxation provides a satisfactory description of the
                      polarisation transfer effect. The results establish a basis
                      for future numerical optimizations of polarisation transfer
                      experiments using multiple-pulse sequences or shaped pulses
                      and for moving from model systems to real applications in
                      disordered systems.},
      cin          = {PGI-8},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-8-20190808},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 522 -
                      Controlling Spin-Based Phenomena (POF3-522) / PASQuanS -
                      Programmable Atomic Large-Scale Quantum Simulation (817482)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-522 /
                      G:(EU-Grant)817482},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000545166600001},
      doi          = {10.1080/00268976.2020.1763490},
      url          = {https://juser.fz-juelich.de/record/885584},
}