Staff profile

Research Interests

NMR in the solid-state can provide detailed information on structure and dynamics in solid materials. Our research combines the development and evaluation of new techniques with applications to particular chemical problems, bridging the connection between the fast-moving world of methodological development and practical application. We have an excellent range of facilities, based around dedicated solid-state NMR spectrometers: a state-of-the-art 500 MHz machine, supported by two 400 MHz systems in our Solid-State NMR Service. Research projects can be largely experimental, largely theoretical/computational, or, more typically, a mix of experiment and computation.

Developments in solid-state and liquid crystal NMR of small molecules

Advances in hardware and methodology allow many of the elegant techniques of solution-state NMR to be applied to solid samples (e.g. the use of J couplings and indirect detection). We collaborate with a number of pharmaceutical companies (current sponsors include AstraZeneca and GlaxoSmithKline) to develop experimental techniques suitable for the study of pharmaceutical systems e.g. improving the sensitivity of ¹⁵N NMR to allow drug molecules to be characterised in formulated products, or characterizing the hydrogen-bonding in different polymorphs of the same substance.

At a more fundamental level, we have long-standing interests in the study of condensed phases with relatively high mobility, such as plastic and liquid crystals. Theories and experiments can be tested on these systems without inconvenient effects of intermolecular interactions. This allows to characterise subtle NMR phenomena that are difficult to identify in classic solid-state NMR (see right).

Structure and dynamics in inorganic systems

In joint work with the group of Dr. John Evans, we apply solid-state NMR of the study of inorganic framework materials. Characterisation of the structure of these materials by (powder) diffraction techniques alone is difficult, but combining the local information on structure and dynamics from multi-nuclear NMR (e.g. ¹⁷O, ³¹P, ¹⁸³W) with the long-range structural information from diffraction studies, provide a much fuller understanding of these complex materials. A recent project has used ¹⁷O NMR to study the dynamics of oxygen motion in ZrW₂O₈: solid-state NMR is only technique that allows to both quantify the dynamics and identify its chemical nature. We are currently exploring how solid-state NMR, powder XRD and first principles calculations can be fully integrated to solve increasingly complex structural problems.

Further Information

For more information on current research projects and recent publications visit the Solid-State NMR Group web pages.

• Solid-state NMR (theory and applications)
• Dynamics in the Solid State
• NMR Crystallography

• Functional Molecules and Materials

Chapter in book

• Hodgkinson, Paul (2010). High-Resolution H-1 NMR Spectroscopy of Solids. In ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 72. Webb, GA 72: 185-223.

Journal Article

• Skotnicki, Marcin & Hodgkinson, Paul (2022). Characterization of crystalline and amorphous forms of irbesartan by multi-nuclear solid-state NMR. Solid State Nuclear Magnetic Resonance 118: 101783.
• Berlie, Adam, Terry, Ian, Szablewski, Marek, Telling, Mark, Apperley, David, Hodgkinson, Paul & Zeller, Dominik (2022). A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2. Physical Chemistry Chemical Physics 24(12): 7481-7492.
• Crespi, Ayelén F., Sánchez, Verónica M., Vega, Daniel, Pérez, Ana L., Brondino, Carlos D., Linck, Yamila Garro, Hodgkinson, Paul, Rodríguez-Castellón, Enrique & Lázaro-Martínez, Juan M. (2021). Paramagnetic solid-state NMR assignment and novel chemical conversion of the aldehyde group to dihydrogen ortho ester and hemiacetal moieties in copper(ii)- and cobalt(ii)-pyridinecarboxaldehyde complexes. RSC Advances 11(33): 20216-20231.
• Dracinsky, Martin, Vícha, Jan, Bártová, Kateřina & Hodgkinson, Paul (2020). Towards accurate predictions of proton NMR parameters in molecular solids. ChemPhysChem 21(18): 2075-2083.
• Mashhadi, Syed Muddassir Ali, Yufit, Dmitri, Liu, Huiyu, Hodgkinson, Paul & Yunus, Uzma (2020). Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives. Journal of Molecular Structure 1219: 128621.
• Hodgkinson, Paul (2020). NMR Crystallography of Molecular Organics. Progress in Nuclear Magnetic Resonance Spectroscopy 118-119: 10-53.
• Widdifield, Cory, Farrell, James, Cole, Jason, Howard, Judith & Hodgkinson, Paul (2020). Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts. Chemical Science 11(11): 2987-2992.
• Bismillah, A. N., Sturala, J., Chapin, B. M., Yufit, D. S., Hodgkinson, P. & McGonigal, P. R. (2019). Shape-Selective Crystallisation of Fluxional Carbon Cages. Chemical Science 9(46): 8631-8636.
• Ashbrook, Sharon E. & Hodgkinson, Paul (2018). Perspective: Current advances in solid-state NMR spectroscopy. The Journal of Chemical Physics 149(4): 040901.
• Pohl, Radek, Socha, Ondřej, Slavíček, Petr, Šála, Michal, Hodgkinson, Paul & Dračínský, Martin (2018). Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations. Faraday Discussions 212: 331-344.
• Tatton, Andrew S., Blade, Helen, Brown, Steven P., Hodgkinson, Paul, Hughes, Leslie P., Lill, Sten O. Nilsson & Yates, Jonathan R. (2018). Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam. Crystal Growth & Design 18(6): 3339-3351.
• Socha, Ondřej, Hodgkinson, Paul, Widdifield, Cory M., Yates, Jonathan R. & Dračínský, Martin (2017). Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings. The Journal of Physical Chemistry A 121(21): 4103-4113.
• Kerr, H. E., Softley, L. K., Suresh, K., Hodgkinson, P. & Evans, I. R. (2017). Structure and Physicochemical Characterization of a Naproxen-Picolinamide Cocrystal. Acta Crystallographica Section C: Structural Chemistry C73(3).
• Frantsuzov, Ilya, Vasa, Suresh K., Ernst, Matthias Ernst, Brown, Steven P., Zorin, Vadim, Kentgens, Arno P. M. & Hodgkinson, Paul (2017). Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR. ChemPhysChem 18(4): 394-405.
• Skotnicki, M., Apperley, D. C., Aguilar, J. A., Milanowski, B., Pyda, M. & Hodgkinson, P. (2016). Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR. Molecular Pharmaceutics 13(1): 211-222.
• Kerr, Hannah E., Mason, Helen E., Sparkes, Hazel A. & Hodgkinson, Paul (2016). Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate. CrystEngComm 18(35): 6700-6707.
• Sturniolo, S., Green, T. F.G., Hanson, R. M., Zilka, M., Refson, K., Hodgkinson, P., Brown, S. P. & Yates, J. R. (2016). Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. Solid State Nuclear Magnetic Resonance 78: 64-70.
• Smith, Kieron, Burbidge, Adam, Apperley, David C., Hodgkinson, Paul, Markwell, Fraser A., Topgaard, Daniel & Hughes, Eric (2016). Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams. Journal of Colloid And Interface Science 476: 20-28.
• Widdifield, Cory M., Robson, Harry & Hodgkinson, Paul (2016). Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics. Chemical Communications 52(40): 6685-6688.
• Dračínský, Martin, Bour, Petr & Hodgkinson, Paul (2016). Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 12(3): 968-973.
• Abraham, A., Apperley, D. C., Byard, S. J., Ilott, A. J., Robbins, A. J., Zorin, V., Harris, R. K. & Hodgkinson, P. (2016). Characterising the role of water in sildenafil citrate by NMR crystallography. CrystEngComm 18(6): 1054-1063.
• Frantsuzov, Ilya, Ernst, Matthias, Brown, Steven P. & Hodgkinson, Paul (2015). Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance 70: 28-37.
• Skotnicki, Marcin, Aguilar, Juan A., Pyda, Marek & Hodgkinson, Paul (2015). Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry. Pharmaceutical Research 32(2): 414-429.
• Dračínský, Martin & Hodgkinson, Paul (2015). Solid-state NMR studies of nucleic acid components. RSC Advances 5(16): 12300-12310.
• Bērziņš, A. & Hodgkinson, P. (2015). Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol. Solid State Nuclear Magnetic Resonance 65: 12-20.
• Dračínský, M., Čechová, L., Hodgkinson, P., Procházková, E. & Janeba, Z. (2015). Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics. Chemical Communications 51(73): 13986-13989.
• Kerr, Hannah E., Softley, Lorna K., Kuthuru, Suresh, Nangia, Ashwini, Hodgkinson, Paul & Evans, Ivana Radosavljevic (2015). A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder. CrystEngComm 17(35): 6707-6715.
• Dračínský, Martin & Hodgkinson, Paul (2014). Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics. Chemistry - A European Journal 20(8): 2201-2207.
• Dračínský, M, Šála, M & Hodgkinson, P (2014). Dynamics of water molecules and sodium ions in solid hydrates of nucleotides. CrystEngComm 16(29): 6756-6764.
• Dračínský, Martin & Hodgkinson, Paul (2013). A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters. CrystEngComm 15(43): 8705-8712.
• Ilott, Andrew J., Palucha, Sebastian, Hodgkinson, Paul & Wilson, Mark R. (2013). Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines. Journal of Physical Chemistry B 117(40): 12286-12295.
• Apperley, D.C., Markwell, A.F., Frantsuzov, I., Ilott, A.J., Harris, R.K. & Hodgkinson, P. (2013). NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate. Physical Chemistry Chemical Physics 15(17): 6422-6430.
• Apperley, David C., Batsanov, Andrei S., Clark, Stewart J., Harris, Robin K., Hodgkinson, Paul & Jochym, Dominik B. (2012). Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum. Journal of Molecular Structure 1015: 192-201.
• Tatton, AS, Frantsuzov, I, Brown, SP & 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): 084503.
• Byard, Stephen, Abraham, Anuji, Boulton, Paul J. T., Harris, Robin K. & Hodgkinson, Paul (2012). A multi-technique approach to the study of structural stability and desolvation of two unusual channel hydrate solvates of finasteride. Journal of Pharmaceutical Sciences 101(1): 176-186.
• Kleeberg, Christian, Crawford, Andrew G., Batsanov, Andrei S., Hodgkinson, Paul, Apperley, David C., Cheung, Man Sing, Lin, Zhenyang & Marder, Todd B. (2012). Spectroscopic and Structural Characterization of the CyNHC Adduct of B(2)pin(2) in Solution and in the Solid State. JOURNAL OF ORGANIC CHEMISTRY 77(1): 785-789.
• Ilott, AJ Palucha, S, Batsanov, AS Harris, KDM Hodgkinson, P & Wilson, MR (2011). Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study. The Journal of Physical Chemistry B 115(12): 2791–2800.
• Barrow, Nathan S., Yates, Jonathan R., Feller, Steven A., Holland, Diane, Ashbrook, Sharon E., Hodgkinson, Paul & Brown, Steven 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.
• Ilott, AJ Palucha, S Batsanov, AS, Wilson, MR & 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.
• Lister, S.E., Soleilhavoup, A., Withers, R.L., Hodgkinson, P. & Evans, J.S.O. (2010). Structures and Phase Transitions in (MoO2)2P2O7. Inorganic Chemistry 49(5): 2290-2301.
• Harris, Robin K., Hodgkinson, Paul, Zorin, Vadim, Dumez, Jean-Nicolas, Elena-Herrmann, Benedicte, Emsley, Lyndon, Salager, Elodie & Stein, Robin S. (2010). Computation and NMR crystallography of terbutaline sulfate. MAGNETIC RESONANCE IN CHEMISTRY 48(1): S103-S112.
• Scholz, I., Hodgkinson, P., Meier, B.H. & Ernst, M. (2009). Understanding two-pulse phase-modulated decoupling in solid-state NMR. The Journal of Chemical Physics 130(11): 114510.
• Hogg, NHM Boulton, PJT Zorin, VE Harris, RK & Hodgkinson, P (2009). Use of rotary echoes in 2H magic-angle spinning NMR for the quantitative study of molecular dynamics. Chemical Physics Letters 475(1-3): 58-63.
• Zorin, Vadim E., Ernst, Matthias, Brown, Steven P. & Hodgkinson, Paul (2008). Insights into homonuclear decoupling from efficient numerical simulation: Techniques and examples. JOURNAL OF MAGNETIC RESONANCE 192(2): 183-196.
• Harris, R.K., Hodgkingson, P., Larsson, T., Muruganantham, A., Ymen, I., Yufit, D.S. & Zorin, V. (2008). Characterization of Polymorphs and Solvates of Terbutaline Sulfate. Crystal Growth & Design 8(1): 80-90.
• Othman, Abdullah, Harris, Robin K., Hodgkinson, Paul, Christopher, Elizabeth A. & Lancaster, Robert W. (2008). Structural characterisation of two pharmaceutically important steroids by solid-state NMR. NEW JOURNAL OF CHEMISTRY 32(10): 1796-1806.
• Pham, Tran N., Griffin, John M., Masiero, Stefano, Lena, Stefano, Gottarelli, Giovanni, Hodgkinson, Paul, Fillip, Claudiu & Brown, Steven 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.
• Soleilhavoup, Anne, Hampson, Matthew R., Clark, Stewart J., Evans, John S.O. & Hodgkinson, Paul (2007). Using O-17 solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials. MAGNETIC RESONANCE IN CHEMISTRY 45(S): S144-S155.
• Othman, Abdullah, Evans, John S. O., Evans, Ivana Radosavljevic, Harris, Robin K. & Hodgkinson, Paul (2007). Structural study of polymorphs and solvates of finasteride. JOURNAL OF PHARMACEUTICAL SCIENCES 96(5): 1380-1397.
• Harris, Robin K., Hodgkinson, Paul, Pickard, Chris J., Yates, Jonathan R. & Zorin, Vadirn (2007). Chemical shift computations on a crystallographic basis: some reflections and comments. MAGNETIC RESONANCE IN CHEMISTRY 45(S): S174-S186.
• Robbins, A.J., Ng, W.T.K., Jochym, D., Keal, T.W., Clark, S.J., Tozer, D.J. & 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.
• Zorin, Vadirn E., Elena, Benedicte, Lesage, Anne, Emsley, Lyndon & Hodgkinson, Paul (2007). On the orientational dependence of resolution in H-1 solid-state NMR, and its role in MAS, CRAMPS and delayed-acquisition experiments. MAGNETIC RESONANCE IN CHEMISTRY 45(S): S93-S100.
• Zorin, V. E., Brown, S. P. & Hodgkinson, P. (2006). Quantification of homonuclear dipolar coupling networks from magic-angle spinning 1H NMR. Molecular Physics 104(2): 293-304.
• Hodgkinson, P. & Hampson, M.R. (2006). Quantitative analysis of 17O exchange and T1 relaxation data Application to zirconium tungstate. Solid state nuclear magnetic resonance 30(2): 98-105.
• V. E. Zorin, S.P. Brown & P. Hodgkinson (2006). Origins of linewidth in ¹H magic-angle spinning NMR. Journal of Chemical Physics 125(14): 144508.
• M. R. Hampson, S. Allen, I. J. King, C. J. Crossland, P. Hodgkinson, R. K. Harris, F. Fayon & J. S. O. Evans (2005). Synthesis and NMR studies of O-17 enriched AM(2)O(8) phases. Solid State Sciences 7(7): 819-826.
• M. R. Hampson, J. S. O. Evans & P. Hodgkinson (2005). Characterization of oxygen dynamics in ZrW₂O₈. Journal of the American Chemical Society 127(43): 15175-15181.
• Gobetto, R, Nervi, C, Chierotti, MR, Braga, D, Maini, L, Grepioni, F, Harris, RK & Hodgkinson, P (2005). Hydrogen bonding and dynamic behaviour in crystals and polymorphs of dicarboxylic-diamine adducts: A comparison between NMR parameters and X-ray diffraction studies. CHEMISTRY-A EUROPEAN JOURNAL 11(24): 7461-7471.
• Apperley, David C., Forster, Angus H., Fournier, Romain, Harris, Robin K., Hodgkinson, Paul, Lancaster, Robert W. & Rades, Thomas (2005). Characterisation of indomethacin and nifedipine using variable-temperature solid-state NMR. Magnetic Resonance in Chemistry 43(11): 881-892.
• R. K. Harris, P. Hodgkinson, T. Larsson & A. Muruganantham (2005). Quantification of bambuterol hydrochloride in a formulated product using solid-state NMR. Journal of Pharmaceutical and Biomedical Analysis 38(5): 858-864.
• P. Hodgkinson (2005). Heteronuclear decoupling in the NMR of solids. Progress in Nuclear Magnetic Resonance Spectroscopy 46(4): 197-222.
• M. R. Hampson, P. Hodgkinson, J. S. O. Evans, R. K. Harris, I. J. King, S. Allen & F. Fayon (2004). The nature of oxygen exchange in ZrW2O8 revealed by two-dimensional solid-state O-17 NMR. Chemical Communications (4): 392-393.
• G. Antonioli & P. Hodgkinson (2004). Resolution of C-13-F-19 interactions in the C-13 NMR of spinning solids and liquid crystals. Journal of Magnetic Resonance 168(1): 124-131.
• P. Amornsakchai, D. C. Apperley, R. K. Harris, P. Hodgkinson & P. C. Waterfield (2004). Solid-state NMR studies of some tin(II) compounds. Solid State Nuclear Magnetic Resonance 26(3-4): 160-171.
• G. A. Bowmaker, R. K. Harris, B. Assadollahzadeh, D. C. Apperley, P. Hodgkinson & P. Amornsakchai (2004). Solid-state Ag-109 CP/MAS NMR spectroscopy of some diammine silver(I) complexes. Magnetic Resonance in Chemistry 42(9): 819-826.
• P. Amornsakchai, P. Hodgkinson & R. K. Harris (2004). NMR studies of P-31, H-1 spin pairs in solid tin(II) phosphite and tin(II) hydrogen phosphate. Molecular Physics 102(9-10): 877-882.
• G. De Paepe, P. Hodgkinson & L. Emsley (2003). Improved heteronuclear decoupling schemes for solid-state magic angle spinning NMR by direct spectral optimization. Chemical Physics Letters 376(3-4): 259-267.
• G. De Paepe, N. Giraud, A. Lesage, P. Hodgkinson, A. Bockmann & L. Emsley (2003). Transverse dephasing optimized solid-state NMR spectroscopy. Journal of the American Chemical Society 125(46): 13938-13939.
• G. De Paepe, D. Sakellariou, P. Hodgkinson, S. Hediger & L. Emsley (2003). Heteronuclear decoupling in NMR of Liquid Crystals using continuous phase modulation. Chemical Physics Letters 368(5-6): 511-522.
• D. E. McMillan, P. Hazendonk & P. Hodgkinson (2003). Interference of homonuclear decoupling and exchange in the solid-state NMR of perfluorocyclohexane. Journal of Magnetic Resonance 161(2): 234-241.
• T. Brauniger, P. Wormald & P. Hodgkinson (2002). Improved proton decoupling in NMR spectroscopy of crystalline solids using the SPINAL-64 sequence. Monatshefte Fur Chemie 133(12): 1549-1554.
• G. Antonioli & D. E. McMillanP. Hodgkinson (2001). Line-splitting and broadening effects from F-19 in the C-13 NMR of liquid crystals and solids. Chemical Physics Letters 344(1-2): 68-74.
• Hodgkinson P, D. Sakellariou & L. Emsley (2000). Simulation of Extended Periodic Systems of Nuclear Spins. Chemical Physics Letters 326: 515-522.
• Hodgkinson, P. & Emsley, L. (2000). Numerical Simulation of Solid-State NMR Experiments. Prog. Nucl. Magn. Reson. Spectrosc 36: 201-239.