Publications

Publications arising from research supported by CCP-NC, which has been funded through the EPSRC grants: EP/J010510/1 (2010-15), EP/M022501/1 (2015-20) and EP/T026642/1 (2020 to present).

To acknowledge CCP-NC support, text of one of the forms below should be used:

This work was facilitated by software tools (specifically X and Y) developed by the Collaborative Computing Project for NMR Crystallography, funded by EPSRC grant EP/T026642/1.

OR

This work directly benefitted from networking / training activities run by the Collaborative Computing Project for NMR Crystallography, funded by EPSRC grant EP/T026642/1.

Articles

2024

  1. Banerjee, H.; Aichhorn, M.; Grey, C. P. and Morris, A. J. Insulating behaviour in room temperature rhombohedral LiNiO2 cathodes is driven by dynamic correlation. In Journal Of Physics-energy, 6 (4), 2024.
  2. Banerjee, H.; Grey, C. P. and Morris, A. J. Stability and Redox Mechanisms of Ni-Rich NMC Cathodes: Insights from First-Principles Many-Body Calculations. In Chemistry Of Materials, 2024.
  3. Banerjee, H. and Morris, A. J. Theoretical approaches to study degradation in Li-ion battery cathodes: Crucial role of exchange and correlation. In Journal Of Materials Research, 2024.
  4. Dawson, D. M.; Clayton, J. A.; Marshall, T. H. D.; Guillou, N.; Walton, R. I. and Ashbrook, S. E. Site-directed cation ordering in chabazite-type AlxGa1-xPO4-34 frameworks revealed by NMR crystallography. In Chemical Science, 15 (12): 4374-4385, 2024.
  5. Dawson, D. M.; Smellie, I. A. and Ashbrook, S. E. An NMR crystallographic characterisation of solid (+)-usnic acid. In Physical Chemistry Chemical Physics, 26 (19): 14256-14264, 2024.
  6. Evans, M. L.; Bergsma, J.; Merkys, A.; Andersen, C. W.; Andersson, O. B.; Beltran, D.; Blokhin, E.; Boland, T. M.; Castaneda Balderas, R.; Choudhary, K. et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. In Digital Discovery, 3 (8): 1509-1533, 2024.
  7. Gonzalez-Camunas, N.; Cantin, A.; Dawson, D. M.; Lozinska, M. M.; Martinez-Triguero, J.; Mattock, J.; Cox, P. A.; Ashbrook, S. E.; Wright, P. A. and Rey, F. Synthesis of the large pore aluminophosphate STA-1 and its application as a catalyst for the Beckmann rearrangement of cyclohexanone oxime. In Journal Of Materials Chemistry A, 12 (25): 15398-15411, 2024.
  8. Li, Z.; Zhao, Bo; Zhang, H. and Zhang, Y. High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides. In Faraday Discussions, 2024.
  9. Pitcairn, J.; Ongkiko, M. A.; Iliceto, A.; Speakman, P. J.; Calder, S.; Cochran, M. J.; Paddison, J. A. M.; Liu, C.; Argent, S. P.; Morris, A. J. et al. Controlling Noncollinear Ferromagnetism in van der Waals Metal-Organic Magnets. In Journal Of The American Chemical Society, 146 (28): 19146-19159, 2024.
  10. Yates, J. R. and Bartok, A. P. Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals. In Faraday Discussions, 2024.

2023

  1. Davis, Z. H.; Borthwick, E. A. L.; Morris, R. E. and Ashbrook, S. E. Computational NMR investigation of mixed-metal (Al,Sc)-MIL-53 and its phase transitions. In Physical Chemistry Chemical Physics, 25 (39): 26486-26496, 2023.
  2. Harper, A. F.; Monserrat, B. and Morris, A. J. Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles. In Aip Advances, 13 (5), 2023.
  3. Harper, A. F. F.; Emge, S. P. P.; Magusin, P. C. M. M.; Grey, C. P. P. and Morris, A. J. J. Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina. In Chemical Science, 14 (5): 1155-1167, 2023.
  4. Julien, P. A.; Arhangelskis, M.; Germann, L. S.; Etter, M.; Dinnebier, R. E.; Morris, A. J. and Friscic, T. Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring. In Chemical Science, 14 (43): 12121-12132, 2023.
  5. Lyu, D.; Jin, Y.; Magusin, P. C. M. M.; Sturniolo, S.; Zhao, E. W.; Yamamoto, S.; Keene, S. T.; Malliaras, G. G. and Grey, C. P. Operando NMR electrochemical gating studies of ion dynamics in PEDOT:PSS. In Nature Materials, 22 (6): 746+, 2023.
  6. Pitcairn, J.; Iliceto, A.; Canadillas-Delgado, L.; Fabelo, O.; Liu, C.; Balz, C.; Weilhard, A.; Argent, S. P.; Morris, A. J. and Cliffe, M. J. Low-Dimensional Metal-Organic Magnets as a Route toward the S=2 Haldane Phase. In Journal Of The American Chemical Society, 145 (3): 1783-1792, 2023.
  7. Sturniolo, S.; Wickins, H. M. M. and Hodgkinson, P. Revisiting the Van Vleck second moment for characterizing molecular motion in organic solids. In Journal Of Chemical Physics, 158 (24), 2023.
  8. Tatman, B. P.; Modha, H. and Brown, S. P. Comparison of methods for 14N-1H recoupling in 14N-1H HMQC MAS NMR. In Journal Of Magnetic Resonance, 352, 2023.
  9. Xu, Y.; Marrett, J. M.; Titi, H. M.; Darby, J. P.; Morris, A. J.; Friscic, T. and Arhangelskis, M. Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal-Organic Framework Materials. In Journal Of The American Chemical Society, 2023.

2022

  1. Ells, A. W.; Evans, M. L.; Groh, M. F.; Morris, A. J. and Marbella, L. E. Phase Transformations and Phase Segregation during Potassiation of SnxPy Anodes. In Chemistry Of Materials, 34 (16): 7460-7467, 2022.
  2. Evans, C. L.; Evans, I. R. and Hodgkinson, P. Resolving alternative structure determinations of indapamide using C-13 solid-state NMR. In Chemical Communications, 58 (30): 4767-4770, 2022.
  3. Harris, K. D. M. NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data. In Crystals, 12 (9), 2022.
  4. Ke, Z.; Dawson, D. M.; Ashbrook, S. E. and Buhl, M. Origin of the temperature dependence of C-13 pNMR shifts for copper paddlewheel MOFs. In Chemical Science, 13 (9): 2674-2685, 2022.
  5. Mielke, I. C.; Ma, W. L.; Pomjakushin, V.; Zaharko, O.; Sturniolo, S.; Liu, X.; Ukleev, V.; White, J. S.; Yin, J. -X.; Tsirkin, S. S. et al. Low-temperature magnetic crossover in the topological kagome magnet TbMn6Sn6. In Communications Physics, 5 (1), 2022.
  6. Szczuka, C.; Karasulu, B.; Groh, M. F.; Sayed, F. N.; Sherman, T. J.; Bocarsly, J. D.; Vema, S.; Menkin, S.; Emge, S. P.; Morris, A. J. et al. Forced Disorder in the Solid Solution Li3P-Li2S: A New Class of Fully Reduced Solid Electrolytes for Lithium Metal Anodes. In Journal Of The American Chemical Society, 144 (36): 16350-16365, 2022.
  7. Whewell, T.; Seymour, V. R.; Griffiths, K.; Halcovitch, N. R.; Desai, A. V.; Morris, R. E.; Armstrong, A. R. and Griffin, J. M. A structural investigation of organic battery anode materials by NMR crystallography. In Magnetic Resonance In Chemistry, 60 (5): 489-503, 2022.

2021

  1. Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, A.; Gopakumar, A.; Grazulis, S.; Merkys, A. et al. OPTIMADE, an API for exchanging materials data. In Scientific Data, 8 (1), 2021.
  2. Cross, C.; Cervini, L.; Halcovitch, N. R. and Griffin, J. M. Solid-state nuclear magnetic resonance study of polymorphism in tris(8-hydroxyquinolinate)aluminium. In Magnetic Resonance In Chemistry, 59 (9-10, Si): 1024-1037, 2021.
  3. Dawson, D. M.; Macfarlane, L. E.; Amri, M.; Walton, I, R. and Ashbrook, S. E. Thermal Dehydrofluorination of GaPO-34 Revealed by NMR Crystallography. In Journal Of Physical Chemistry C, 125 (4): 2537-2545, 2021.
  4. Fernandes, A.; Moran, R. F.; McKay, D.; Griffiths, B. L.; Herlihy, A.; Whittle, K. R.; Dawson, D. M. and Ashbrook, S. E. Exploring cation disorder in mixed-metal pyrochlore ceramics using O-17 NMR spectroscopy and first-principles calculations. In Magnetic Resonance In Chemistry, 59 (9-10, Si): 961-974, 2021.
  5. Mapley, B.; Townsend, D.; Griffin, J.; Ashton, L. and Middleton, D. A. F-19 Solid-State NMR and Vibrational Raman Characterization of Corticosteroid Drug-Lipid Membrane Interactions. In Chempluschem, 86 (11): 1517-1523, 2021.

2020

  1. Griffiths, K.; Halcovitch, N. R. and Griffin, J. M. Long-Term Solar Energy Storage under Ambient Conditions in a MOF-Based Solid-Solid Phase-Change Material. In Chemistry Of Materials, 32 (23): 9925-9936, 2020.
  2. Harper, A. F.; Evans, M. L.; Darby, J. P.; Karasulu, B.; Kocer, C. P.; Nelson, J. R. and Morris, A. J. Ab initio Structure Prediction Methods for Battery Materials. In Johnson Matthey Technology Review, 64 (2): 103-118, 2020.
  3. Harper, A. F.; Evans, M. L. and Morris, A. J. Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries. In Chemistry Of Materials, 32 (15): 6629-6639, 2020.
  4. Hodgkinson, P. NMR crystallography of molecular organics. In Progress In Nuclear Magnetic Resonance Spectroscopy, 118-119: 10-53, 2020.
  5. Kilymis, D.; Bartok, A. P.; Pickard, C. J.; Forse, A. C. and Merlet, C. Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons. In Physical Chemistry Chemical Physics, 22 (24): 13746-13755, 2020.
  6. Moran, R. F.; Fernandes, A.; Dawson, D. M.; Sneddon, S.; Gandy, A. S.; Reeves-McLaren, N.; Whittle, K. R. and Ashbrook, S. E. Phase Distribution, Composition, and Disorder in Y-2(Hf,Sn)(2)O-7 Ceramics: Insights from Solid-State NMR Spectroscopy and First-Principles Calculations. In Journal Of Physical Chemistry C, 124 (31): 17073-17084, 2020.
  7. Rees, G. J.; Day, S. P.; Barnsley, K. E.; Iuga, D.; Yates, J. R.; Wallis, J. D. and Hanna, J. V. Measuring multiple O-17-C-13 J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach. In Physical Chemistry Chemical Physics, 22 (6): 3400-3413, 2020.
  8. Rice, C. M.; Davis, Z. H.; McKay, D.; Bignami, G. P. M.; Chitac, R. G.; Dawson, D. M.; Morris, R. E. and Ashbrook, S. E. Following the unusual breathing behaviour of O-17-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography. In Physical Chemistry Chemical Physics, 22 (26): 14514-14526, 2020.
  9. Sturniolo, S. and Liborio, L. Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method. In Journal Of Chemical Physics, 153 (4), 2020.
  10. Webber, A. L.; Yates, J. R.; Zilka, M.; Sturniolo, S.; Uldry, A-C.; Corlett, E. K.; Pickard, C. J.; Perez-Torralba, M.; Angeles Garcia, M.; Santa Maria, D. et al. Weak Intermolecular CH center dot center dot center dot N Hydrogen Bonding: Determination of (CH)-C-13-N-15 Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations. In Journal Of Physical Chemistry A, 124 (3): 560-572, 2020.
  11. Widdifield, C. M.; Farrell, J. D.; Cole, J. C.; Howard, J. A. K. and Hodgkinson, P. Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts. In Chemical Science, 11 (11): 2987-2992, 2020.
  12. Yue, C.; Liborio, L.; Bian, T.; Sturniolo, S.; Wright, J.; Cottrell, S. P.; Khasanov, R.; Simutis, G.; Jayasooriya, U. A. and Chao, Y. A Muon Spectroscopic and Computational Study of the Microscopic Electronic Structure in Thermoelectric Hybrid Silicon Nanostructures. In Journal Of Physical Chemistry C, 124 (18): 9656-9664, 2020.

2019

  1. Bartok, A. P. and Yates, J. R. Response to ``Comment on `Regularized SCAN functional''' [J. Chem. Phys. 151, 207101 (2019)]. In Journal Of Chemical Physics, 151 (20), 2019.
  2. Bartok, A. P. and Yates, J. R. Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential. In Physical Review B, 99 (23), 2019.
  3. Bartok, A. P. and Yates, J. R. Regularized SCAN functional. In Journal Of Chemical Physics, 150 (16), 2019.
  4. Dale, B. L.; Halcovitch, N. R.; Peach, M. J. G. and Griffin, J. M. Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography. In Magnetic Resonance In Chemistry, 57 (5): 230-242, 2019.
  5. Dawson, D. M.; Moran, R. F.; Sneddon, S. and Ashbrook, S. E. Is the P-31 chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?. In Magnetic Resonance In Chemistry, 57 (5): 176-190, 2019.
  6. Hooper, T. N.; Lau, S.; Chen, W.; Brown, R. K.; Garcon, M.; Luong, K.; Barrow, N. S.; Tatton, A. S.; Sackman, G. A.; Richardson, C. et al. The partial dehydrogenation of aluminium dihydrides. In Chemical Science, 10 (35): 8083-8093, 2019.
  7. Ke, Z.; Jamieson, L. E.; Dawson, D. M.; Ashbrook, S. E. and Buhl, M. NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study. In Solid State Nuclear Magnetic Resonance, 101: 31-37, 2019.
  8. Lau, S.; Stanhope, N.; Griffin, J.; Hughes, E. and Middleton, D. A. Drug orientations within statin-loaded lipoprotein nanoparticles by F-19 solid-state NMR. In Chemical Communications, 55 (88): 13287-13290, 2019.
  9. McKay, D.; Moran, R. F.; Dawson, D. M.; Griffin, J. M.; Sturniolo, S.; Pickard, C. J.; Berry, A. J. and Ashbrook, S. E. A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching. In Journal Of The American Chemical Society, 141 (7): 3024-3036, 2019.
  10. Moran, R. F.; McKay, D.; Tornstrom, P. C.; Aziz, A.; Fernandes, A.; Grau-Crespo, R. and Ashbrook, S. E. Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y-2(Sn,Ti)(2)O-7. In Journal Of The American Chemical Society, 141 (44): 17838-17846, 2019.
  11. Sturniolo, S. and Yates, J. R. The Lorentz sphere visualised. In Journal Of Chemical Physics, 150 (9), 2019.
  12. 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 Journal Of Chemical Physics, 150 (15), 2019.
  13. Thureau, P.; Sturniolo, S.; Zilka, M.; Ziarelli, F.; Viel, S.; Yates, J. R. and Mollica, G. 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 Magnetic Resonance In Chemistry, 57 (5): 256-264, 2019.
  14. Tran, F.; Doumont, J.; Blaha, P.; Marques, M. A. L.; Botti, S. and Bartok, A. P. On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. In Journal Of Chemical Physics, 151 (16), 2019.
  15. Zilka, M.; Yates, J. R. and Brown, S. P. An NMR crystallography investigation of furosemide. In Magnetic Resonance In Chemistry, 57 (5): 191-199, 2019.

2018

  1. 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 Nuclear Magnetic Resonance, 89: 1-10, 2018.
  2. Bartok, A. P.; Kermode, J.; Bernstein, N. and Csanyi, G. Machine Learning a General-Purpose Interatomic Potential for Silicon. In Physical Review X, 8 (4), 2018.
  3. Deringer, V. L.; Bernstein, N.; Bartok, A. P.; Cliffe, M. J.; Kerber, R. N.; Marbella, L. E.; Grey, C. P.; Elliott, S. R. and Csanyi, G. Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics. In Journal Of Physical Chemistry Letters, 9 (11): 2879-2885, 2018.
  4. Liborio, L.; Sturniolo, S. and Jochym, D. Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS). In Journal Of Chemical Physics, 148 (13), 2018.
  5. Liu, R.; Morris, E.; Cheng, X.; Amigues, E.; Lau, K.; Kim, B.; Liu, Y.; Ke, Z.; Ashbrook, S. E.; Buhl, M. et al. SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds. In Chemistryselect, 3 (28): 8338-8343, 2018.
  6. Sanz Camacho, P.; Stanford, M. W.; McKay, D.; Dawson, D. M.; Arachchige, K. S. A.; Cordes, D. B.; Slawin, A. M. Z.; Woollins, J. D. and Ashbrook, S. E. Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles. In Chemistry-a European Journal, 24 (43): 11067-11081, 2018.
  7. Sturniolo, S. Computational applications of the many-interacting-worlds interpretation of quantum mechanics. In Physical Review E, 97 (5), 2018.
  8. Tatton, A. S.; Blade, H.; Brown, S. P.; Hodgkinson, P.; Hughes, L. P.; Lill, S. O. N. and Yates, J. R. Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of beta-Piroxicam. In Crystal Growth & Design, 18 (6): 3339-3351, 2018.
  9. Townsend, D.; Hughes, E.; Stewart, K. L.; Griffin, J. M.; Radford, S. E. and Middleton, D. A. Orientation of a Diagnostic Ligand Bound to Macroscopically Aligned Amyloid-beta Fibrils Determined by Solid-State NMR. In Journal Of Physical Chemistry Letters, 9 (22): 6611-6615, 2018.

2017

  1. Bartok, A. P.; De, S.; Poelking, C.; Bernstein, N.; Kermode, J. R.; Csanyi, G. and Ceriotti, M. Machine learning unifies the modeling of materials and molecules. In Science Advances, 3 (12), 2017.
  2. Dawson, D. M.; Griffin, J. M.; Seymour, V. R.; Wheatley, P. S.; Amri, M.; Kurkiewicz, T.; Guillou, N.; Wimperis, S.; Walton, R. I. and Ashbrook, S. E. A Multinuclear NMR Study of Six Forms of AIPO-34: Structure and Motional Broadening. In Journal Of Physical Chemistry C, 121 (3): 1781-1793, 2017.
  3. Dawson, D. M.; Ke, Z.; Mack, F. M.; Doyle, R. A.; Bignami, G. P. M.; Smellie, I. A.; Buhl, M. and Ashbrook, S. E. Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes. In Chemical Communications, 53 (76): 10512-10515, 2017.
  4. Dawson, D. M.; Moran, R. F. and Ashbrook, S. E. An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and Si-29 Isotropic Chemical Shift in Silica Zeolites. In Journal Of Physical Chemistry C, 121 (28): 15198-15210, 2017.
  5. Dawson, D. M.; Seymour, V. R. and Ashbrook, S. E. Effects of Extraframework Species on the Structure-Based Prediction of P-31 Isotropic Chemical Shifts of Aluminophosphates. In Journal Of Physical Chemistry C, 121 (50): 28065-28076, 2017.
  6. Dawson, D. M.; Walton, R. I.; Wimperis, S. and Ashbrook, S. E. The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography. In Acta Crystallographica Section C-structural Chemistry, 73 (3, Si): 191-201, 2017.
  7. Harris, K. D. M.; Hughes, C. E.; Williams, A. and Edwards-Gau, G. R. `NMR Crystallization': in-situ NMR techniques for time-resolved monitoring of crystallization processes. In Acta Crystallographica Section C-structural Chemistry, 73 (3, Si): 137-148, 2017.
  8. Hughes, C. E.; Reddy, G. N. M.; Masiero, S.; Brown, S. P.; Williams, P. A. and Harris, K. D. M. 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 Chemical Science, 8 (5): 3971-3979, 2017.
  9. Shih, B-C. and Yates, J. R. Gauge-including projector augmented-wave NMR chemical shift calculations with DFT plus U. In Physical Review B, 96 (4), 2017.
  10. Sneddon, S.; Kahr, J.; Orsi, A. F.; Price, D. J.; Dawson, D. M.; Wright, P. A. and Ashbrook, S. E. Investigation of zeolitic imidazolate frameworks using C-13 and N-15 solid-state NMR spectroscopy. In Solid State Nuclear Magnetic Resonance, 87: 54-64, 2017.
  11. Socha, O.; Hodgkinson, P.; Widdifield, C. M.; Yates, J. R. and Dracinsky, M. Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings. In Journal Of Physical Chemistry A, 121 (21): 4103-4113, 2017.
  12. Song, Y.; Kaster, A-K.; Vollmers, J.; Song, Y.; Davison, P. A.; Frentrup, M.; Preston, G. M.; Thompson, I. P.; Murrell, J. C.; Yin, H. et al. Single-cell genomics based on Raman sorting reveals novel carotenoid-containing bacteria in the Red Sea. In Microbial Biotechnology, 10 (1): 125-137, 2017.
  13. Zilka, M.; Dudenko, D. V.; Hughes, C. E.; Williams, P. A.; Sturniolo, S.; Franks, W. T.; Pickard, C. J.; Yates, J. R.; Harris, K. D. M. and Brown, S. P. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data. In Physical Chemistry Chemical Physics, 19 (38): 25949-25960, 2017.
  14. Zilka, M.; Sturniolo, S.; Brown, S. P. and Yates, J. R. Visualising crystal packing interactions in solid-state NMR: Concepts and applications. In Journal Of Chemical Physics, 147 (14), 2017.

2016

  1. Abraham, A.; Apperley, D. C.; Byard, S. J.; Ilott, A. J.; Robbins, A. J.; Zorin, V.; Harris, R. K. and Hodgkinson, P. Characterising the role of water in sildenafil citrate by NMR crystallography. In Crystengcomm, 18 (6): 1054-1063, 2016.
  2. Buhl, M.; Ashbrook, S. E.; Dawson, D. M.; Doyle, R. A.; Hrobarik, P.; Kaupp, M. and Smellie, I. A. Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. In Chemistry-a European Journal, 22 (43): 15328-15339, 2016.
  3. Camacho, P. S.; McKay, D.; Dawson, D. M.; Kirst, C.; Yates, J. R.; Green, T. F. G.; Cordes, D. B.; Slawin, A. M. Z.; Woollins, J. D. and Ashbrook, S. E. Investigating Unusual Homonuclear Intermolecular ``Through-Space'' J Couplings in Organochalcogen Systems. In Inorganic Chemistry, 55 (21): 10881-10887, 2016.
  4. Fernandes, A.; McKay, D.; Sneddon, S.; Dawson, D. M.; Lawson, S.; Veazey, R.; Whittle, K. R. and Ashbrook, S. E. Phase Composition and Disorder in La-2(Sn,Ti)(2)O-7 Ceramics: New Insights from NMR Crystallography. In Journal Of Physical Chemistry C, 120 (36): 20288-20296, 2016.
  5. Lejaeghere, K.; Bihlmayer, G.; Bjoerkman, T.; Blaha, P.; Bluegel, S.; Blum, V.; Caliste, D.; Castelli, I. E.; Clark, S. J.; Dal Corso, A. et al. Reproducibility in density functional theory calculations of solids. In Science, 351 (6280), 2016.
  6. Moran, R. F.; McKay, D.; Pickard, C. J.; Berry, A. J.; Griffin, J. M. and Ashbrook, S. E. Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite. In Physical Chemistry Chemical Physics, 18 (15): 10173-10181, 2016.
  7. Sturniolo, S.; Green, T. F. G.; Hanson, R. M.; Zilka, M.; Refson, K.; Hodgkinson, P.; Brown, S. P. and Yates, J. R. Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. In Solid State Nuclear Magnetic Resonance, 78: 64-70, 2016.
  8. Watts, A. E.; Maruyoshi, K.; Hughes, C. E.; Brown, S. P. and Harris, K. D. M. Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride. In Crystal Growth & Design, 16 (4): 1798-1804, 2016.
  9. 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: 6685-6688, 2016. doi 

2015

  1. Camacho, P. S.; Arachchige, K. S. A.; Slawin, A. M. Z.; Green, T. F. G.; Yates, J. R.; Dawson, D. M.; Woollins, J. D. and Ashbrook, S. E. Unusual Intermolecular ``Through-Space'' J Couplings in P-Se Heterocycles. In Journal Of The American Chemical Society, 137 (19): 6172-6175, 2015.
  2. Reddy, G. N. M.; Cook, D. S.; Iuga, D.; Walton, R. I.; Marsh, A. and Brown, S. P. An NMR crystallography study of the hemihydrate of 2 `, 3 `-O-isopropylidineguanosine. In Solid State Nuclear Magnetic Resonance, 65 (Si): 41-48, 2015.
  3. Reddy, G. N. M.; Marsh, A.; Davis, J. T.; Masiero, S. and Brown, S. P. Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study. In Crystal Growth & Design, 15 (12): 5945-5954, 2015.

2014

  1. Green, T. F. G. and Yates, J. R. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. In Journal Of Chemical Physics, 140 (23), 2014.
  2. Sneddon, S.; Dawson, D. M.; Pickard, C. J. and Ashbrook, S. E. Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes. In Physical Chemistry Chemical Physics, 16 (6): 2660-2673, 2014.

2013

  1. Dudenko, D. V.; Williams, P. A.; Hughes, C. E.; Antzutkin, O. N.; Velaga, S. P.; Brown, S. P. and Harris, K. D. M. Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids. In Journal Of Physical Chemistry C, 117 (23): 12258-12265, 2013.
  2. Dudenko, D. V.; Yates, J. R.; Harris, K. D. M. and Brown, S. P. 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): 8797-8807, 2013.

In Proceedings

2023

  1. MacFarlane, W. A.; Shenton, J. K.; Salman, Z.; Chatzichristos, A.; Cortie, D. L.; Dehn, M.; Fujimoto, D.; Karner, V. L.; Kie, R. F.; Koumoulis, D. et al. The Site and High Field βNMR Properties of 8Li+ Implanted in α-Al2O3. In 15th International Conference On Muon Spin Rotation, Relaxation And Resonance, Iop Publishing Ltd, Dirac House, Temple Back, Bristol Bs1 6be, England, Journal of Physics Conference Series 2462, 2023.