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Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR (2012)
Journal Article
Tatton, A., Frantsuzov, I., Brown, S., & Hodgkinson, P. (2012). Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR. The Journal of Chemical Physics, 136(8), Article 084503. https://doi.org/10.1063/1.3684879

We recently noted [R. K. Harris, P. Hodgkinson, V. Zorin, J.-N. Dumez, B. Elena, L. Emsley, E. Salager, and R. Stein, Magn. Reson. Chem. 48, S103 (2010)10.1002/mrc.2636] anomalous shifts in apparent 1H chemical shifts in experiments using 1H homonucl... Read More about Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR.

Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated B-11 MAS spin-echo dephasing and calculated (2)J(BB) coupling constants for lithium diborate (2011)
Journal Article
Barrow, N. S., Yates, J. R., Feller, S. A., Holland, D., Ashbrook, S. E., Hodgkinson, P., & Brown, S. P. (2011). Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated B-11 MAS spin-echo dephasing and calculated (2)J(BB) coupling constants for lithium diborate. Physical Chemistry Chemical Physics, 13(13), 5778-5789. https://doi.org/10.1039/c0cp02343d

Structures and Phase Transitions in (MoO2)2P2O7 (2010)
Journal Article
Lister, S., Soleilhavoup, A., Withers, R., Hodgkinson, P., & Evans, J. (2010). Structures and Phase Transitions in (MoO2)2P2O7. Inorganic Chemistry, 49(5), 2290-2301. https://doi.org/10.1021/ic902166j

We report structural investigations into (MoO2)2P2O7 using a combination of X-ray, neutron and electron diffraction, and solid-state NMR supported by first principles quantum chemical calculations. These reveal a series of phase transitions on coolin... Read More about Structures and Phase Transitions in (MoO2)2P2O7.

Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies (2010)
Journal Article
Ilott, A., Palucha, S., Batsanov, A., Wilson, M., & Hodgkinson, P. (2010). Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies. Journal of the American Chemical Society, 132(14), 5179-5185. https://doi.org/10.1021/ja910526z

X-ray diffraction (XRD), molecular dynamics simulations (MD), and 19F NMR have been used to investigate structure and dynamics in solid octafluoronaphthalene, C10F8. Two distinct processes are observed via measurements of 19F relaxation times as a fu... Read More about Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies.

Understanding two-pulse phase-modulated decoupling in solid-state NMR (2009)
Journal Article
Scholz, I., Hodgkinson, P., Meier, B., & Ernst, M. (2009). Understanding two-pulse phase-modulated decoupling in solid-state NMR. The Journal of Chemical Physics, 130(11), Article 114510. https://doi.org/10.1063/1.3086936

A theoretical description of the two-pulse phase-modulated (TPPM) decoupling sequence in magic-angle spinning NMR is presented using a triple-mode Floquet approach. The description is formulated in the radio-frequency interaction-frame representation... Read More about Understanding two-pulse phase-modulated decoupling in solid-state NMR.

Quantifying hydrogen-bonding strength: the measurement of (2h)J(NN) couplings in self-assembled guanosines by solid-state (15)N spin-echo MAS NMR (2007)
Journal Article
Pham, T. N., Griffin, J. M., Masiero, S., Lena, S., Gottarelli, G., Hodgkinson, P., …Brown, S. P. (2007). Quantifying hydrogen-bonding strength: the measurement of (2h)J(NN) couplings in self-assembled guanosines by solid-state (15)N spin-echo MAS NMR. Physical Chemistry Chemical Physics, 9(26), 3416-3423. https://doi.org/10.1039/b703513f

Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene (2007)
Journal Article
Robbins, A., Ng, W., Jochym, D., Keal, T., Clark, S., Tozer, D., & Hodgkinson, P. (2007). Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene. Physical Chemistry Chemical Physics, 9(19), 2389-2396. https://doi.org/10.1039/b701291h

Advances in solid-state NMR methodology and computational chemistry are applied to the 19F NMR of solid octafluoronaphthalene. It is demonstrated experimentally, and confirmed by density functional theory (DFT) calculations, that the spectral resolut... Read More about Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene.

Origins of linewidth in ¹H magic-angle spinning NMR (2006)
Journal Article
Zorin, V., Brown, S., & Hodgkinson, P. (2006). Origins of linewidth in ¹H magic-angle spinning NMR. The Journal of Chemical Physics, 125(14), https://doi.org/10.1063/1.2357602

A detailed study of the factors determining the linewidth (and hence resolution) in 1H solid-state magic-angle spinning NMR is described. Although it has been known from the early days of magic-angle spinning (MAS) that resolution of spectra from abu... Read More about Origins of linewidth in ¹H magic-angle spinning NMR.

Quantitative analysis of 17O exchange and T1 relaxation data : Application to zirconium tungstate. (2006)
Journal Article
Hodgkinson, P., & Hampson, M. (2006). Quantitative analysis of 17O exchange and T1 relaxation data : Application to zirconium tungstate. Solid State Nuclear Magnetic Resonance, 30(2), 98-105. https://doi.org/10.1016/j.ssnmr.2006.04.001

The theoretical basis behind a recent quantitative analysis of 17O exchange in ZrW2O8 [M.R. Hampson, J.S.O. Evans, P. Hodgkinson, J. Am. Chem. Soc. 127 (2005) 15175–15181] is set out. Despite the complexities of combining the multi-exponential relaxa... Read More about Quantitative analysis of 17O exchange and T1 relaxation data : Application to zirconium tungstate..

Quantification of homonuclear dipolar coupling networks from magic-angle spinning 1H NMR (2006)
Journal Article
Zorin, V., Brown, S., & Hodgkinson, P. (2006). Quantification of homonuclear dipolar coupling networks from magic-angle spinning 1H NMR. Molecular Physics, 104(2), 293-304. https://doi.org/10.1080/00268970500351052

Numerical simulations of magic-angle spinning (MAS) spectra of dipolar-coupled nuclear spins have been used to assess different approaches to the quantification of dipolar couplings from 1H solid-state NMR. Exploiting the translational symmetry of pe... Read More about Quantification of homonuclear dipolar coupling networks from magic-angle spinning 1H NMR.