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Department of Physics

Publications

Co-existence of distinct supramolecular assemblies in solution and in the solid state
Reddy G. N. M., Huqi A., Iuga D., Sakurai S., Marsh A., Davis J.T ., Masiero S., Brown S. P.
Chemistry – A European Journal, 23(10): 2315-2322 (2017)
DOI: 10.1002/chem.201604832

Rationalising Heteronuclear Decoupling in Refocussing Applications of Solid-State NMR Spectroscopy
Frantsuzov I., Vasa S. K., Ernst M., Brown S. P., Zorin V., Kentgens A. P. M., Hodgkinson P.
ChemPhysChem, (2017)
DOI: 10.1002/cphc.201601003

Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of diathianon and pyrimethanil
Pöppler A.-C., Corlett E. K., Pearce H., Seymour M. P., Reid M., Montgomery M. G., Brown S. P.
Acta Cryst, C73 (2017)
DOI: 10.1107/S2053229617000870

A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts
Pöppler A.-C., Walker D., Brown S. P.
CrystEngComm, 19: 224-236 (2017)
DOI: 10.1039/C6CE02101H

Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR
Simmons T.J., Mortimer J.C., Bernardinelli O.D., Pöppler A.C., Brown S.P., deAzevedo E.R., Dupree R., Dupree P.
Nature Communications 7, 13902 (2016)
DOI: 10.1038/ncomms13902

Fast Magic-Angle Spinning Three-Dimensional NMR Experiment for Simultaneously Probing H—H and N—H Proximities in Solids
Reddy G. N. M., Malon M., Marsh A., Nishiyama Y., Brown S.P.
Analytical Chemistry, 88 (23): 11412-11419 (2016)
DOI: 10.1021/acs.analchem.6b01869

Golgi-localized STELLO proteins regulate the assembly and trafficking of cellulose synthase complexes in Arabidopsis
Zhang Y., Nikolovski N., Sorieul M., Vellosillo T., McFarlane H.E., Dupree R., Kesten C., Schneider R., Driemeier C., Lathe R., Lampugnani E., Yu X., Ivakov A., Doblin M.S., Mortimer J.C., Brown S.P., Persson S., Dupree P.
Nature Communications 7, 11656 (2016)
DOI: 10.1038/ncomms11656

Visualization and Processing of Computed Solid-State NMR Parameters: MagresView and MagresPython
Sturniolo S., Green T. F. G., Hanson R. M., Zilka M., Refson K., Hodgkinson P., Brown S. P., Yates J. R.
Solid State Nuclear Magnetic Resonance, 78: 64-70 (2016)
DOI: 10.1016/j.ssnmr.2016.05.004

Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride
Watts A.E., Maruyoshi K., Hughes C.E., Brown S.P., Harris K.D.M.
Crystal Growth and Design 6, 1798–1804 (2016)
DOI: 10.1021/acs.cgd.6b00016

Improving the sensitivity of J coupling measurements in solids with application to disordered materials
Guerry P., Brown S.P., Smith M.E.
AIP Advances 6, 055008 (2016)
DOI: 10.1063/1.4948965

Amyloid Hydrogen Bonding Polymorphism Evaluated by15N{17O}REAPDOR Solid-State NMR and Ultra-High Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
Wei J., Antzutkin O.N., Filippov A.V., Iuga D., Lam P.Y., Barrow M.P., Dupree R., Brown S.P., O’Connor P.B.
Biochemistry, 55, 2065–2068 (2016)
DOI: 10.1021/acs.biochem.5b01095

Dynamic Nuclear Polarization enhanced NMR at 187 GHz/284 MHz using an Extended Interaction Klystron amplifier
Thomas F. Kemp, Hugh R. W. Dannatt, Nathan S. Barrow, Anthony Watts, Steven P. Brown, Mark E. Newton, Ray Dupree
Journal of Magnetic Resonance 265, 77-82 (2016)
DOI: 10.1016/j.jmr.2016.01.021

Self-Assembled Oligoanilinic Nanosheets: Molecular Structure Revealed by Solid-State NMR Spectroscopy
Zoran Zujovic, Amy L. Webber, Jadranka Travas-Sejdic, Steven P. Brown
Macromolecules 48, 8838–8843 (2015)
DOI: 10.1021/acs.macromol.5b02202

Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study
G. N. Manjunatha Reddy, Andrew Marsh, Jeffery T. Davis, Stefano Masiero, and Steven P. Brown
Crystal Growth and Design 15, 5945–5954 (2015)
DOI: 10.1021/acs.cgd.5b01440


The use of a selective saturation pulse to suppress t1 noise in two-dimensional 1H fast magic angle spinning solid-state NMR spectroscopy"
Aiden J. Robertson, Manoj Kumar Pandey, Andrew Marsh, Yusuke Nishiyama, Steven P. Brown
Journal of Magnetic Resonance 260, 89-97 (2015)
DOI: 10.1016/j.jmr.2015.09.005


Simulating spin dynamics in organic solids under heteronuclear decoupling
Ilya Frantsuzov, Matthias Ernst, Steven P. Brown, and Paul Hodgkinson.
Solid State Nuclear Magnetic Resonance 70, 28-37 (2015)
DOI:10.1016/j.ssnmr.2015.05.003


Probing the Molecular Architecture of Arabidopsis thaliana Secondary Cell Walls Using Two-and Three-Dimensional 13C Solid State Nuclear Magnetic Resonance Spectroscopy
Ray Dupree, Thomas J Simmons, Jennifer C Mortimer, Dharmesh Patel, Dinu Iuga, Steven P Brown, Paul Dupree.
Biochemistry, 54, 2335-2345 (2015)
DOI: 10.1021/bi501552k


A NMR Crystallography Study of the Hemihydrate of 2′, 3′-O-Isopropylidineguanosine
GN Manjunatha Reddy, Daniel S Cook, Dinu Iuga, Richard I Walton, Andrew Marsh, Steven P Brown.
Solid State Nuclear Magnetic Resonance, 65, 41–48 (2015)
DOI: 10.1016/j.ssnmr.2015.01.001


G4-Quartet•M+ Borate Hydrogels.
G M Peters, L P Skala, T N Plank, H Oh, G N M Reddy, A Marsh, S P Brown, S R Raghavan, and J T Davis.
J. Am. Chem. Soc. 137, 5819-5827 (2015)
doi:10.1021/jacs.5b02753


A G4·K+ Hydrogel Stabilized by an Anion
Gretchen M. Peters, Luke P. Skala, Taylor N. Plank, Brooke J. Hyman, G. N. Manjunatha Reddy, Andrew Marsh, Steven P. Brown, and Jeffery T. Davis.
J. Am. Chem. Soc., 136, 12596-12599 (2014)
DOI: 10.1021/ja507506c


An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide.
Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown.
Cryst. Eng. Comm., 15, 8797-8807 (2013) FEATURED AS A HOT ARTICLE
DOI: 10.1039/C3CE41240G


Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study.
Elisa Carignani, Silvia Borsacchi, Jonathan P. Bradley, Steven P. Brown, and Marco Geppi.
J. Phys. Chem. C, 117, 17731-17740 (2013)
DOI: 10.1021/jp4044946


Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids.
Dmytro V. Dudenko, P. Andrew Williams, Colan E. Hughes, Oleg N. Antzutkin, Sitaram P. Velaga, Steven P. Brown, and Kenneth D. M. Harris.
J. Phys. Chem. C, 23, 12258-12265 (2013)
DOI: 10.1021/jp4041106


Probing Hydrogen Bonding in Cocrystals and Amorphous Dispersions Using 14N–1H HMQC Solid-State NMR
Andrew S. Tatton, Tran N. Pham, Frederick G. Vogt, Dinu Iuga, Andrew J. Edwards, and Steven P. Brown.
Mol. Pharmaceutics, 10, 999-1007 (2013)
DOI: 10.1021/mp300423r


Probing intermolecular interactions and nitrogen protonation in pharmaceuticals by novel 15N-edited and 2D 14N-1H solid-state NMR.
Andrew S. Tatton, Tran N. Pham, Frederick G. Vogt, Dinu Iuga, Andrew J. Edwards and Steven P. Brown.
CrystEngComm, 14, 2654-2659 (2012)
DOI: 10.1039/c2ce06547a 


Applications of high-resolution 1H solid-state NMR.
Steven P. Brown.
Solid State Nucl. Magn. Reson., 41, 1-27 (2012)
DOI: 10.1016/j.ssnmr.2011.11.006 


Probing Intermolecular Hydrogen Bonding in Sibenadet Hydrochloride Polymorphs by High-Resolution 1H Double-Quantum Solid-State NMR Spectroscopy.
Jontathan P. Bradley, Chris J. Pockard, Jonathan C. Burley, Dave R. Martin, Leslie P. Hughes, Stephen D. Cosgrove, Steven P. Brown.
J. Pharma. Sci. 101, 1821-1830 (2012)
DOI: 10.1002/jps.23078 


Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR
Andrew S. Tatton, Ilya Frantsuzov, Steven P. Brown, and Paul Hodgkinson
J. Chem. Phys. 136, 084503 (2012)
DOI: 10.1063/1.3684879


Identifying the intermolecular hydrogen-bonding supramolecular synthons in an indomethacin–nicotinamide cocrystal by solid-state NMR
Keisuke Maruyoshi , Dinu Iuga , Oleg N. Antzutkin , Amjad Alhalaweh , Sitaram P. Velaga and Steven P. Brown
Chem. Commun., 48, 10844-10846 (2012)
DOI: 10.1039/C2CC36094B


Hydrogen Bonding in Alzheimer’s Amyloid-β Fibrils Probed by 15N{17O} REAPDOR Solid-State NMR Spectroscopy
Oleg N. Antzutkin, Dinu Iuga, Andrei V. Filippov, Robert T. Kelly, Johanna Becker-Baldus, Steven P. Brown, Ray Dupree.
Angew. Chem. Int. Ed., 51, 10289-10292 (2012)
DOI: 10.1002/anie.201203595


Identifying Guanosine Self Assembly at Natural Isotopic Abundance by High-Resolution 1H and 13C Solid-State NMR Spectroscopy.
Amy L. Webber, Stefano Masiero, Silvia Pieraccini, Jonathan C. Burley, Andrew S. Tatton, Dinu Iuga, Tran N. Pham, Gian Piero Spada, and Steven P. Brown.
J. Am. Chem. Soc. 133(49), 19777-19795 (2011)
DOI: 10.1021/ja206516u 


Probing Intermolecular Crystal Packing in γ-Indomethacin by High-Resolution 1H Solid-State NMR Spectroscopy
Jonathan P. Bradley, Sitaram P. Velaga, Oleg N. Antzutkin and Steven P. Brown.
Cryst. Growth Des. 11, 3463–3471 (2011)
DOI: 10.1021/cg200277a


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
PCCP, 13, 5778-5789 (2011)
DOI: 10.1039/C0CP02343D


Longer-range distances by spinning-angle-encoding solid-state NMR spectroscopy
J. Becker-Baldus, T.F. Kemp, J. Past, A. Reinhold, A. Samoson and S.P. Brown
PCCP, 13, 4514-4518 (2011)
DOI: 10.1039/C0CP02364G


NMR Crystallography of Campho 2,3-c pyrazole (Z '=6): Combining High-Resolution H-1-C-13 Solid-State MAS NMR Spectroscopy and GIPAW Chemical-Shift Calculations
A. L. Webber, L. Emsley, R. M. Claramunt and S. P. Brown
J. Phys. Chem. A, 114, 10435-10442 (2010)
DOI: 10.1021/jp104901j


Complete H-1 resonance assignment of beta-maltose from H-1-H-1 DQ-SQ CRAMPS and H-1 (DQ-DUMBO)-C-13 SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations
A. L. Webber, B. Elena, J. M. Griffin, J. R. Yates, T. N. Pham, F. Mauri, C. J. Pickard, A. M. Gil, R. Stein, A. Lesage, L. Emsley and S. P. Brown
PCCP Phys. Chem. Chem. Phys., 12, 6970-6983 (2010)
DOI: 10.1039/c001290d


Role of Aniline Oligomeric Nanosheets in the Formation of Polyaniline Nanotubes
Z. D. Zujovic, C. Laslau, G. A. Bowmaker, P. A. Kilmartin, A. L. Webber, S. P. Brown and J. Travas-Sejdic
Macromolecules, 43, 662-670 (2010)
DOI: 10.1021/ma902109r




  • "31P MAS Refocused INADEQUATE Spin-Echo (REINE) NMR Spectroscopy: Revealing J Coupling and Chemical Shift Two-Dimensional Correlations in Disordered Solids"
    P. Guerry, M. E. Smith and S. P. Brown
    J. Am. Chem. Soc., 131, 11861-11874 (2009)

  • "Determination of the bond-angle distribution in vitreous B2O3 by 11B double rotation (DOR) NMR spectroscopy"
    I. Hung, A. P. Howes, B. G. Parkinson, T. Anupõld, A. Samoson, S. P. Brown, P. F. Harrison, D. Holland and R. Dupree
    J. Solid State Chem., 182, 2402-2408 (2009)

  • "Determining relative proton-proton proximities from the build-up of two-dimensional correlation peaks in H-1 double-quantum MAS NMR: insight from multi-spin density-matrix simulations"
    J. P. Bradley, C. Tripon, C. Filip and S. P. Brown
    Phys. Chem. Chem. Phys., 11, 6941-6952 (2009)

  • "CHHC and H-1-H-1 magnetization exchange: Analysis by experimental solid-state NMR and 11-spin density-matrix simulations"
    M. Aluas, C. Tripon, J. M. Griffin, X. Filip, V. Ladizhansky, R. G. Griffin, S. P. Brown and C. Filip
    J. Magn. Reson., 199, 173-187 (2009)

  • "Developing 11B solid state MAS NMR methods to characterise medium range structure in borates"
    N. S. Barrow, S. E. Ashbrook, S. P. Brown and D. Holland
    Phys. Chem. Glasses-Eur. J. Glass Sci. Technol. B, 50, 201-204 (2009)

  • "Recent Advances in Solid-State MAS NMR Methodology for Probing Structure and Dynamics in Polymeric and Supramolecular Systems"
    S. P. Brown
    Macromol. Rapid Commun., 30, 688-716 (2009)

  • "Separation of isotropic chemical and second-order quadrupolar shifts by multiple-quantum double rotation NMR"
    I. Hung, A. Wong, A. P. Howes, T. Anupold, A. Samoson, M. E. Smith, D. Holland, S. P. Brown and R. Dupree
    J. Magn. Reson., 197, 229-236 (2009)

  • "Probing Heteronuclear 15N−17O and 13C−17O Connectivities and Proximities by Solid-State NMR Spectroscopy"
    I. Hung, A.-C. Uldry, J. Becker-Baldus, A. L. Webber, A. Wong, M. E. Smith, S. A. Joyce, J. R. Yates, C. J. Pickard, R. Dupree and S. P. Brown
    J. Am. Chem. Soc., 131, 1820-1834 (2009)

  • "Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State"
    S. Joyce, J. R. Yates, C. J. Pickard and S. P. Brown
    J. Am. Chem. Soc., 130, 12663-12670 (2008) 

  • "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, 183-196 (2008)

  • "Estimation of internuclear couplings in the solid-state NMR of multiple-spin systems. Selective spin echoes and off-magic-angle sample spinning"
    G. Pileio, S. Mamone, G. Mollica, I. M. Montesinos, A. Gansmuller, M. Carravetta, S. P. Brown and M. H. Levitt
    Chem. Phys. Lett., 456, 116-121 (2008) 

  • "Quantification of crystalline phases and measurement of phosphate chain lengths in a mixed phase sample by 31P refocused INADEQUATE MAS NMR"
    L. A. O'Dell, P. Guerry, A. Wong, E. A. Abou Neel, T. N. Pham, J. C. Knowles, S. P. Brown and M. E. Smith
    Chem. Phys. Lett., 455, 178-183 (2008)

  • "Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4'-ethynylbiphenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State"
    A. Uldry, J. M. Griffin, J. R. Yates, M. Perez-Torralba, M. D. SantaMaria, A. L. Webber, M. L. L. Beaumont, A. Samoson, R. M. Claramunt, C. J. Pickard and S. P. Brown
    J. Am. Chem. Soc., 130, 945-954 (2008)

  • "Low-load rotor-synchronised Hahn-echo pulse train (RS-HEPT) 1H decoupling in solid-state NMR: factors affecting MAS spin-echo dephasing times"
    J. M. Griffin, C. Tripon, A. Samoson, C. Filip and S. P. Brown
    Magn. Reson. Chem., 45, S198-S208 (2007)

  • "The determination of 17O NMR parameters of hydroxyl oxygen: A combined deuteration and DOR approach"
    A. Wong, I. Hung, A. P. Howes, T. Anupõld, J. Past, A. Samoson, S. P. Brown, M. E. Smith and R. Dupree
    Magn. Reson. Chem., 45, S68-S72 (2007)

  • "Distinguishing Anhydrous and Hydrous Forms of an Active Pharmaceutical Ingredient in a Tablet Formulation Using Solid-State NMR Spectroscopy"
    J. M. Griffin, D. R. Martin and S. P. Brown
    Angew. Chem.-Int. Edit., 46, 8036-8038 (2007)

  • "Residual Dipolar Couplings by Off-Magic-Angle Spinning in Solid-State Nuclear Magnetic Resonance Spectroscopy"
    G. Pileio, Y. Guo, T. N. Pham, J. M. Griffin, M. H. Levitt and S. P. Brown
    J. Am. Chem. Soc., 129, 10972-10973 (2007)

  • "Determination of NMR interaction parameters from double rotation NMR"
    I. Hung, A. Wong, A. P. Howes, T. Anupold, J. Past, A. Samoson, X. Mo, G. Wu, M. E. Smith, S. P. Brown and R. Dupree
    J. Magn. Reson., 188, 246-259 (2007)

  • "The refocused INADEQUATE MAS NMR experiment in multiple spin-systems: Interpreting observed correlation peaks and optimising lineshapes"
    S. Cadars, J. Sein, L. Duma, A. Lesage, T. N. Pham, J. H. Baltisberger, S. P. Brown and L. Emsley
    J. Magn. Reson., 188, 24-34 (2007)

  • "Probing proton-proton proximities in the solid state"
    S. P. Brown
    Prog. Nucl. Magn. Reson. Spectrosc., 50, 199-251 (2007)

  • "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, 3416-3423 (2007)

  • "Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations"
    T. Schaller, U. P. Buchele, F. G. Klarner, D. Blaser, R. Boese, S. P. Brown, H. W. Spiess, F. Koziol, J. Kussmann and C. Ochsenfeld
    J. Am. Chem. Soc., 129, 1293-1303 (2007)

  • "27Al double rotation two-dimensional spin diffusion NMR: Complete unambiguous assignment of aluminium sites in 9Al2O3·2B2O3"
    I. Hung, A. P. Howes, T. Anupold, A. Samoson, D. Massiot, M. E. Smith, S. P. Brown and R. Dupree
    Chem. Phys. Lett., 432, 152-156 (2006)

  • "Origins of linewidth in H-1 magic-angle spinning NMR"
    V. E. Zorin, S. P. Brown and P. Hodgkinson
    Journal of Chemical Physics, 125, 144508-13 (2006)