Recent Publications

• NMR crystallography of molecular organics, P. Hodgkinson, Progress Nucl. Magn. Reson. 118-119 10-53 (2020).

• Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts, C. M. Widdifield, J. D. Farrell, J. C. Cole, J. A. K. Howard and P. Hodgkinson, Chem. Sci. 11 2987-2992 (2020).

• Towards accurate predictions of proton NMR parameters in molecular solids, M. Dračínský, J. Vícha, K. Bártová and P. Hodgkinson, ChemPhysChem (2020).

• Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations, R. Pohl, O. Socha, P. Slavíček, M. Šála, P. Hodgkinson and M. Dračínský, Faraday Discuss. 212 331 (2018).

• Shape-selective crystallisation of fluxional carbon cages, A. N. Bismillah, J. Sturala, B. M. Chapin, D. S. Yufit, P. Hodgkinson and P. R. McGonigal, Chem. Sci. 9 8631(2018).

• Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam, A. S. Tatton, H. Blade, S. P. Brown, P. Hodgkinson, L. P. Hughes, S. O. Nilsson Lill and J. R. Yates, Cryst. Growth Des. 18 3339 (2018).

• Perspective: Current advances in solid-state NMR spectroscopy, S. E. Ashbrook and P. Hodgkinson, J. Chem. Phys. 149 040901 (2018).

• Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings, O. Socha, P. Hodgkinson, C. M. Widdifield, J. R. Yates R. and M. Dračínský, J. Phys. Chem. A 121 4103 (2017).

• Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR, Ilya Frantsuzov, Suresh K. Vasa, Matthias Ernst, Steven P. Brown, Vadim Zorin, Arno P. M. Kentgens and P. Hodgkinson, ChemPhysChem 18 394 (2017).

• Structure and Physicochemical Characterization of a Naproxen-Picolinamide Cocrystal, H. E. Kerr, L. K.Softley, K. Suresh, P. Hodgkinson, and I. R. Evans, Acta Cryst. C 73 168 (2017).

• 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)

• Solid-state NMR studies of nucleic acid components, M. Dračínský and P. Hodgkinson,RSC Adv. 5 12300 (2015)

• 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 ²J_BB 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)

• Understanding two-pulse phase-modulated decoupling in solid-state NMR, I. Scholz, P. Hodgkinson, B. H. Meier and M. Ernst, J. Chem. Phys. 130 114510 (2009)

• 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 ^2hJ_NN 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).

• Origins of linewidth in ¹H magic-angle spinning NMR, V. E. Zorin, S. P. Brown and P. Hodgkinson, J. Chem. Phys., 125 144508 (2006).

• 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).

• Characterization of Oxygen Dynamics in ZrW₂O₈, M. R. Hampson, J. S. O. Evans and P. Hodgkinson, J. Am. Chem. Soc. 127 15175 (2005).

• 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).

• Heteronuclear decoupling in the NMR of solids, P. Hodgkinson, Prog. Nucl. Magn. Reson. Spectrosc., 46, 197 (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).

• Resolution of ¹³C-¹⁹F interactions in the ¹³C NMR of spinning solids and liquid crystals, G. Antonioli and P. Hodgkinson, J. Magn. Reson., 168, 124 (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).

• Simulation of Extended Periodic Systems of Nuclear Spins, P. Hodgkinson, D. Sakellariou and L. Emsley, Chem. Phys. Lett. 326, 515 (2000).

• Numerical Simulation of Solid-State NMR Experiments, P. Hodgkinson and L. Emsley, Prog. Nucl. Magn. Reson. 36, 201 (2000).

• 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).