Computational Techniques for Analytical Chemistry and Bioanalysis
Chapter 9: Electron Spin Resonance for the Detection of Paramagnetic Species: From Fundamentals to Computational Methods for Simulation and Interpretation
Published:08 Dec 2020
I. Martín, L. Martin, A. Das, M. Grootveld, V. Radu, M. L. Mather, and P. B. Wilson, in Computational Techniques for Analytical Chemistry and Bioanalysis, ed. P. B. Wilson and M. Grootveld, The Royal Society of Chemistry, 2020, ch. 9, pp. 335-361.
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Methods to detect paramagnetic species in biochemical media are discussed in the context of computational approaches to their spectral simulation and property prediction. Theory is discussed throughout in order to guide the reader through fundamental ESR principles and describe the important role computational techniques play in understanding such spectral data. Examples are provided from the literature, including pedagogical studies in order to offer a breadth of coverage for these fundamental computational approaches in analytical science.