Publications arising from research supported by CCP-NC, which is funded by the EPSRC grants EP/J010510/1 (active between 2011 and 2015) and EP/M022501/1 (currently active, starting from 2015).



  1. Ke, Z.; Jamieson, L. E.; Dawson, D. M. et al. NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study. In Solid State Nucl. Magn. Reson., 101: 31, 2019.
  2. Bartok, A. P. and Yates, J. R. Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential. In Phys. Rev. B, 99 (23): 235103, 2019.
  3. Bartok, A. P. and Yates, J. R. Regularized SCAN functional. In J. Chem. Phys., 150 (16): 161101, 2019.
  4. Sturniolo, S.; Liborio, L. and Jackson, S. Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals. In J. Chem. Phys., 150 (15): 154301, 2019.
  5. Dawson, D. M.; Moran, R. F.; Sneddon, S. et al. Is the P-31 chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?. In Magn. Reson. Chem., 57 (5): 176, 2019.
  6. Zilka, M.; Yates, J. R. and Brown, S. P. An NMR crystallography investigation of furosemide. In Magn. Reson. Chem., 57 (5): 191, 2019.
  7. Dale, B. L.; Halcovitch, N. R.; Peach, M. J. G. et al. Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography. In Magn. Reson. Chem., 57 (5): 230-242, 2019.
  8. Thureau, P.; Sturniolo, S.; Zilka, M. et al. Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of C-13-C-13 dipolar couplings. In Magn. Reson. Chem., 57 (5): 256-264, 2019.
  9. Sturniolo, S. and Yates, J. R. The Lorentz sphere visualised. In J. Chem. Phys., 150 (9), 2019.
  10. McKay, D.; Moran, R. F.; Dawson, D. M. et al. A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching. In J. Am. Chem. Soc., 141 (7): 3024-3036, 2019.


  1. Bartok, A. P.; Kermode, J.; Bernstein, N. et al. Machine Learning a General-Purpose Interatomic Potential for Silicon. In Phys. Rev. X, 8 (4), 2018.
  2. Townsend, D.; Hughes, E.; Stewart, K. L. et al. Orientation of a Diagnostic Ligand Bound to Macroscopically Aligned Amyloid-beta Fibrils Determined by Solid-State NMR. In J. Phys. Chem. Lett., 9 (22): 6611-6615, 2018.
  3. Sanz Camacho, P.; Stanford, M. W.; McKay, D. et al. Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles. In Chem.: Eur. J., 24 (43): 11067-11081, 2018.
  4. Liborio, L.; Sturniolo, S. and Jochym, D. Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS). In J. Chem. Phys., 148 (13): 134114, 2018.
  5. Sturniolo, S. Computational applications of the many-interacting-worlds interpretation of quantum mechanics. In Phys. Rev. E, 97: 053311, 2018.
  6. Tatton, A. S.; Blade, H.; Brown, S. P. et al. Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of beta-Piroxicam. In Cryst. Growth Des., 18 (6): 3339, 2018.
  7. Deringer, V. L.; Bernstein, N.; Bartok, A. P. et al. Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics. In J. Phys. Chem. Lett., 9 (11): 2879, 2018.
  8. Liu, R.; Morris, E.; Cheng, X. et al. SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds. In ChemistrySelect, 3 (28): 8338, 2018.
  9. Camacho, P. S.; Stanford, M. W.; McKay, D. et al. Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles. In Chem. Eur. J., 24 (43): 11067, 2018.
  10. Aliev, A. E.; Bartok, A. P. and Yates, J. R. Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra. In Solid State Nucl. Magn. Reson., 89: 1, 2018.


  1. Dawson, D. M.; Seymour, V. R. and Ashbrook, S. E. Effects of Extraframework Species on the Structure-Based Prediction of 31P Isotropic Chemical Shifts of Aluminophosphates. In J. Phys. Chem. C, 121 (50): 28065, 2017.
  2. Bartok, A. P.; De, S.; Poelking, C. et al. Machine learning unifies the modeling of materials and molecules. In Sci. Adv., 3 (12), 2017.
  3. Sneddon, S.; Kahr, J.; Orsi, A. F. et al. Investigation of zeolitic imidazolate frameworks using 13C and 15N solid-state NMR spectroscopy. In Solid State Nucl. Magn. Reson., 87: 54, 2017.
  4. Dawson, D. M.; Moran, R. F. and Ashbrook, S. E. An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and 29Si Isotropic Chemical Shift in Silica Zeolites. In J. Phys. Chem. C, 121 (28): 15198, 2017.
  5. Dawson, D. M.; Ke, Z.; Mack, F. M. et al. Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes. In Chem. Commun., 53: 10512, 2017.
  6. Shih, B-C. and Yates, J. R. Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U. In Phys. Rev. B, 96: 045142, 2017.
  7. Zilka, M.; Sturniolo, S.; Brown, S. P. et al. Visualising crystal packing interactions in solid-state NMR: Concepts and applications. In J. Chem. Phys., 147 (14): 144203, 2017.
  8. Zilka, M.; Dudenko, D. V.; Hughes, C. E. et al. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data. In Phys. Chem. Chem. Phys., 19: 25949, 2017.
  9. Dawson, D. M.; Griffin, J. M.; Seymour, V. R. et al. A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening. In J. Phys. Chem. C, 121 (3): 1781, 2017.
  10. Hughes, C. E; Reddy, G N M.; Masiero, S. et al. Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif. In Chem. Sci., 8 (5): 3971, 2017.
  11. Socha, O.; Hodgkinson, P.; Widdifield, C. M. et al. Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings. In J. Phys. Chem. A, 121 (21): 4103, 2017.
  12. Dawson, D. M.; Walton, R. I.; Wimperis, S. et al. The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography. In Acta Crystallogr. C, 73 (3): 191, 2017.
  13. Harris, K. D. M.; Hughes, C. E.; Williams, P. A. et al. 'NMR Crystallization': it in-situ NMR techniques for time-resolved monitoring of crystallization processes. In Acta Crystallogr. C, 73 (3): 137, 2017.


  1. Widdifield, C. M.; Robson, H. and Hodgkinson, P. Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics. In Chem. Commun., 52: 6685, 2016.
  2. Sanz Camacho, P.; McKay, D.; Dawson, D. M. et al. Investigating Unusual Homonuclear Intermolecular “Through-Space” J Couplings in Organochalcogen Systems. In Inorg. Chem., 55 (21): 10881, 2016.
  3. Sturniolo, S.; Green, T. F. G.; Hanson, R. M. et al. Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. In Solid State Nucl. Magn. Reson., 78: 64, 2016.
  4. Watts, A. E.; Maruyoshi, K.; Hughes, C. E. et al. Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride. In Cryst. Growth. Des., 16 (4): 1798, 2016.
  5. Lejaeghere, K.; Bihlmayer, G.; Bjoerkman, T. et al. Reproducibility in density functional theory calculations of solids. In Science, 351 (6280): 1415, 2016.
  6. Buhl, M.; Ashbrook, S. E.; Dawson, D. M. et al. Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. In Chem. Eur. J., 22 (43): 15328, 2016.
  7. Fernandes, A.; McKay, D.; Sneddon, S. et al. Phase Composition and Disorder in La-2(Sn,Ti)(2)O-7 Ceramics: New Insights from NMR Crystallography. In J. Phys. Chem. C, 120 (36): 20288, 2016.
  8. Moran, R. F.; McKay, D.; Pickard, C. J. et al. Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite. In Phys. Chem. Chem. Phys., 18 (15): 10173, 2016.


  1. Reddy, G. N. M.; Marsh, A.; Davis, J. T. et al. Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study. In Cryst. Growth. Des., 15 (12): 5945, 2015.
  2. Camacho, P. S.; Arachchige, K. S. A.; Slawin, A. M. Z. et al. Unusual Intermolecular ''Through-Space'' J Couplings in P-Se Heterocycles. In J. Am. Chem. Soc., 137 (19): 6172, 2015.
  3. Reddy, G. N. M.; Cook, D. S.; Iuga, D. et al. An NMR crystallography study of the hemihydrate of 2', 3'-O-isopropylidineguanosine. In Solid State Nucl. Magn. Reson., 65 (SI): 41, 2015.


  1. Sneddon, S.; Dawson, D. M.; Pickard, C. J. et al. Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes. In Phys. Chem. Chem. Phys., 16 (6): 2660, 2014.
  2. Green, T. F. G. and Yates, J. R. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. In J. Chem. Phys., 140 (23): 234106, 2014.


  1. Dudenko, D. V.; Williams, P. A.; Hughes, C. E. et al. Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids. In J. Phys. Chem. C, 117 (23): 12258, 2013.
  2. Dudenko, D. V.; Yates, J. R.; Harris, K. D. M. et al. An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and pi-pi interactions in driving cocrystallisation of indomethacin and nicotinamide. In CrystEngComm, 15 (43): 8797, 2013.