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Image Search Results
Journal: Journal of Chemical Theory and Computation
Article Title: A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water
doi: 10.1021/acs.jctc.1c00582
Figure Lengend Snippet: (A) X-Band CW EPR spectra recorded at 295 K of unprotonated HMI in aqueous solutions at three different pH values (pH ≫ p K a ) detected with the same spectrometer. The three spectra are identical. (B) Comparison between the experimental (black, pH 9.8) and EasySpin-simulated (dotted blue) spectra, see the text for details.
Article Snippet: All EPR spectra were simulated using the
Techniques: