Trajectory-Based Simulations of Electron Paramagnetic Resonance Spectra
نویسندگان
چکیده
منابع مشابه
A structure-based simulation approach for electron paramagnetic resonance spectra using molecular and stochastic dynamics simulations.
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Direct simulation methods of Electron Paramagnetic Resonance (EPR) spectra are an alternative to standard eigenfunction-based approaches. Both methods can be employed to find numerical solutions of the Stochastic Liouville Equation (SLE) in order to compute spectral lineshapes. It can be shown rigorously that the domain of validity of eigenfunction expansion solutions of the SLE covers only a l...
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متن کاملElectron Paramagnetic Resonance
where E0 is the energy level without any external magnetic field B = B0êz. Again, g denotes the g factor[5]. For induced transitions, the selection rule is ∆ms = ±1. For unpaired electrons, however, this selection rule is observed for all transitions, as S = 12 and, hence, ms ∈ {− 12 , 2}. The previous formulas are based on the assumption that the response of the material on the external magnet...
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Hyperpolarization via dissolution dynamic nuclear polarization (DNP) is a versatile method to dramatically enhance the liquid-state NMR signal of X-nuclei and can be used for performing metabolic and molecular imaging. It was recently demonstrated that instead of incorporating persistent radicals as source of unpaired electron spins, required for DNP, nonpersistent radicals can be photoinduced ...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2018
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2017.11.892