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Solid-State NMR Group

Recent publications

  • Testing the limits of NMR crystallography: the case of caffeine–citric acid hydrate, H. E. Kerr, H. E. Mason, H. A. Sparkes and P. Hodgkinson, CrystEngComm 18 6700 (2016)
  • Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics, C. M. Widdifield, H. Robson and P. Hodgkinson, Chem. Commun. 52 6685 (2016)
  • Temperature dependence of NMR parameters calculated from path integral molecular dynamics simulations, M. Dračínský, P. Bour and P. Hodgkinson, J. Chem. Theory Comput. 12 968 (2016)
  • Characterising the role of water in sildenafil citrate by NMR crystallography, A. Abraham, D. C. Apperley, S. J. Byard, A. J. Ilott, A. J. Robbins, V. Zorin, R. K. Harris and P. Hodgkinson, CrystEngComm 18 1054 (2016)
  • Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol, A. Bērziņš and P. Hodgkinson, Solid-State NMR 65 12 (2015)
  • Bisoprolol and bisoprolol-valsartan compatibility studied by differential scanning calorimetry, nuclear magnetic resonance and X-Ray powder diffractometry, M. Skotnicki, J. A. Aguilar, M. Pyda and P. Hodgkinson, Pharm. Res. 32 414 (2015)
  • Effects of quantum nuclear delocalisation on NMR parameters from path integral molecular dynamics, M. Dračínský and P. Hodgkinson, Chem. Eur. J. 20 2201 (2014)
  • Dynamics of water molecules and sodium ions in solid hydrates of nucleotides, M. Dračínský, M. Šála and P. Hodgkinson, CrystEngComm 16 6756 (2014)
  • Well-tempered metadynamics as a tool for characterizing multi-component, crystalline molecular machines, A. J. Ilott, S. Palucha, P. Hodgkinson and M. R. Wilson, J. Phys. Chem. B 117 12286 (2013)
  • A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters, M. Dračínský and P. Hodgkinson, CrystEngComm 15 8705 (2013)
  • NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate, D. C. Apperley, A. F. Markwell, I. Frantsuzov, A. J. Ilott, R. K. Harris and P. Hodgkinson, Phys. Chem. Chem. Phys. 15 6422 (2013)
  • Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous RF irradiation and magic-angle spinning NMR, A. S. Tatton, I. Frantsuzov, S. P. Brown, P. Hodgkinson, J. Chem. Phys. 136 084503:1–12 (2012)
  • A multi-technique approach to the study of structural stability and desolvation of two unusual channel hydrate solvates of finasteride, S. Byard, A. Abraham, P. J. T. Boulton, R. K. Harris and P. Hodgkinson, J. Pharm. Sci. 101 176 (2012)
  • Structural properties of carboxylic acid dimers confined within the urea tunnel structure: an MD simulation study, A. J. Ilott, S. Palucha, A. S. Batsanov, K. D. M. Harris, P. Hodgkinson and M. R. Wilson, J. Phys Chem. B 115 2791 (2011)
  • Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated 11B MAS spin-echo dephasing and calculated 2JBB coupling constants for lithium diborate, N. S. Barrow, J. R. Yates, S. A. Feller, D. Holland, S. E. Ashbrook, P. Hodgkinson and S. P. Brown, Phys. Chem. Chem. Phys. 13 5778 (2011)
  • Structures and Phase Transitions in (MoO2)2P2O7, S. E. Lister, A. Soleilhavoup, R. L. Withers, P. Hodgkinson and J. S. O. Evans, Inorg. Chem. 49 2290 (2010)
  • Elucidation of structure and dynamics in solid octafluoronaphthalene from combined NMR, diffraction and molecular dynamics studies, A. J. Ilott, S. Palucha, A. S. Batsanov, M. R. Wilson and P. Hodgkinson, J. Am. Chem. Soc. 192 5179 (2010)
  • Use of rotary echoes in 2H magic-angle spinning NMR for the quantitative study of molecular dynamics, N. H. M. Hogg, P. J. T. Boulton, V. E. Zorin, R. K. Harris and P. Hodgkinson, Chem. Phys. Lett. 475 58 (2009)
  • Insights into homonuclear decoupling from efficient numerical simulation: techniques and examples, V. E. Zorin, M. Ernst, S. P. Brown and P. Hodgkinson, J. Magn. Reson. 192 183 (2008).
  • Quantifying hydrogen-bonding strength: the measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR, T. N. Pham, J. M. Griffin, S. Masiero, S. Lena, G. Gottarelli, P. Hodgkinson, C. Filip and S. P. Brown, Phys. Chem. Chem. Phys. 9 3416 (2007).
  • Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials, A. Soleilhavoup, M. R. Hampson, S. J. Clark, J. S. O. Evans and P. Hodgkinson, Magn. Reson. Chem. 45 S144 (2007).
  • On the orientational dependence of resolution in 1H solid-state NMR, and its role in MAS, CRAMPS and delayed-acquisition experiments, V. E. Zorin, B. Elena, A. Lesage, L. Emsley and P. Hodgkinson, Magn. Reson. Chem. 45 S93 (2007).
  • Structural study of polymorphs and solvates of finasteride, A. Othman, J. S. O. Evans, I. R. Evans, R. K. Harris and P. Hodgkinson, J. Pharm. Sci. 96 1380 (2007).
  • Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene, A. J. Robbins, W. T. K. Ng, D. Jochym, T. W. Keal, S. J. Clark, D. J. Tozer and P. Hodgkinson, Phys. Chem. Chem. Phys., 9 2389 (2007).
  • Quantitative analysis of 17O exchange and T1 relaxation data: application to zirconium tungstate, P. Hodgkinson and M. R. Hampson, Solid-State NMR, 30 98 (2006).
  • Quantification of homonuclear dipolar coupling networks from magic-angle spinning 1H NMR, V. E. Zorin, S. P. Brown and P. Hodgkinson, Mol. Phys., 104 293 (2006).
  • Quantification of bambuterol hydrochloride in a formulated product using solid-state NMR, R. K. Harris, P. Hodgkinson, T. Larsson and A. Muruganantham, J. Pharm. Biomed. Anal. 38 858 (2005).
  • NMR studies of 31P,1H spin pairs in solid tin (II) phosphite and tin (II) hydrogen phosphate, P. Amornsakchai, R. K. Harris and P. Hodgkinson, Mol. Phys., 102, 877 (2004).
  • The nature of oxygen mobility in Zr2W2O8 revealed by two-dimensional solid-state NMR, M. R. Hampson, P. Hodgkinson, J. S. O. Evans, R. K. Harris, I. J. King, S. Allen and F. Fayon, Chem. Commun., 392 (2004).
  • Interference of Homonuclear Decoupling and Exchange in the Solid-State NMR of perfluorocyclohexane, D. E. McMillan, P. Hazendonk and P. Hodgkinson, J. Magn. Reson. 161, 234 (2003).
  • Transverse Dephasing Optimized Solid-State NMR Spectroscopy, G. de Paepe, N. Giraud, A. Lesage, P. Hodgkinson, A. Bockmann and L. Emsley, J. Am. Chem. Soc. 125, 13938 (2003).
  • Improved Heteronuclear Decoupling Schemes for Solid-State Magic Angle Spinning NMR by Direct Spectral Optimization, G. de Paepe, P. Hodgkinson and L. Emsley, Chem. Phys. Lett., 376, 259 (2003).
  • Line-splitting and broadening effects from 19F in the 13C NMR of liquid crystals and solids, G. Antonioli, D. E. McMillan and P. Hodgkinson, Chem. Phys. Lett. 344, 68 (2001).
  • Homonuclear dipolar decoupling in solid-state NMR using continuous phase modulation, D. Sakellariou, A. Lesage, P. Hodgkinson and L. Emsley, Chem. Phys. Lett. 319, 253 (2000).