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Publications in 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)

Elucidation of quadrupole parameters by simulation of B-10 NMR powder patterns
J. Berkowitz, M. R. McConnell, K. Tholen, S. Feller, M. Affatigato, S. W. Martin, D. Holland, M. E. Smith and T. F. Kemp
Phys. Chem. Glasses-Eur. J. Glass Sci. Technol. B, 50, 372-377 (2009)

QuadFit-A new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters
T. F. Kemp and M. E. Smith
Solid State Nucl. Magn. Reson., 35, 243-252 (2009)
DOI: 10.1016/j.ssnmr.2008.12.003

IR Spectroscopy of Two Polymorphs of Copper(I) Thiocyanate and of Complexes of Copper(I) Thiocyanate with Thiourea and Ethylenethiourea
G. A. Bowmaker and J. V. Hanna
Z.Naturforsch.(B), 64, 1478-1486 (2009)

Doping of a high calcium oxide metaphosphate glass with titanium dioxide
E. A. Abou Neel, W. Chrzanowski, S. P. Valappil, L. A. O'Dell, D. M. Pickup, M. E. Smith, R. J. Newport and J. C. Knowles
J. Non-Cryst. Solids, 355, 991-1000 (2009)
DOI: 10.1016/j.jnoncrysol.2009.04.016

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)
DOI: 10.1002/marc.200800816

Controlled delivery of antimicrobial gallium ions from phosphate-based glasses
S. P. Valappil, D. Ready, E. A. Abou Neel, D. M. Pickup, L. A. O'Dell, W. Chrzanowski, J. Pratten, R. J. Newport, M. E. Smith, M. Wilson and J. C. Knowles
Acta Biomaterialia, 5, 1198-1210 (2009)
DOI: 10.1016/j.actbio.2008.09.019

Kinetics and C-13 NMR Study of Oxygen Incorporation into PVC- and Pitch-Derived Materials
G. F. Altoe, J. C. C. Freitas, A. G. Cunha, F. G. Ernmerich and M. E. Smith
Energy Fuels, 23, 1373-1378 (2009)
DOI: 10.1021/ef8009926

S-33 MAS NMR of a disordered sulfur-doped silicate: Signal enhancement via RAPT, QCPMG and adiabatic pulses
L. A. O'Dell, K. Klimm, J. C. C. Freitas, S. C. Kohn and M. E. Smith
Appl. Magn. Reson., 35, 247-259 (2009)
DOI: 10.1007/s00723-008-0159-8

A Co-59 NMR study to observe the effects of ball milling on small ferromagnetic cobalt particles
R. Speight, A. Wong, P. Ellis, T. Hyde, P. T. Bishop and M. E. Smith
Solid State Nucl. Magn. Reson., 35, 67-73 (2009)
DOI: 10.1016/j.ssnmr.2008.12.001

Control of Surface Free Energy in Titanium Doped Phosphate Based Glasses by Co-Doping With Zinc
E. A. Abou Neel, L. A. O'Dell, W. Chrzanowski, M. E. Smith and J. C. Knowles
Journal of Biomedical Materials Research Part B-Applied Biomaterials, 89B, 392-407 (2009)
DOI: 10.1002/jbm.b.31227

A Solid-State NMR Study of Lead and Vanadium Substitution into Hydroxyapatite
H. Pizzala, S. Caldarelli, J. G. Eon, A. M. Rossi, D. Laurencin and M. E. Smith
J. Am. Chem. Soc., 131, 5145-5152 (2009)
DOI: 10.1021/ja808270v

Preparation, structural characterisation and antibacterial properties of Ga-doped sol-gel phosphate-based glass
D. M. Pickup, S. P. Valappil, R. M. Moss, H. L. Twyman, P. Guerry, M. E. Smith, M. Wilson, J. C. Knowles and R. J. Newport
J. Mater. Sci., 44, 1858-1867 (2009)
DOI: 10.1007/s10853-008-3237-2

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)
DOI: 10.1016/j.jmr.2009.01.005

Solid-state natural abundance Mg-25 NMR studies of Na2MgEDTA·4H2O - a possible new reference compound for Mg-25 NMR spectroscopy
J. C. C. Freitas, A. Wong and M. E. Smith
Magn. Reson. Chem., 47, 9-15 (2009)
DOI: 10.1002/mrc.2328

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)
DOI: 10.1021/ja805898d

Solid-state O-17 NMR spectroscopy of a phospholemman transmembrane domain protein: Implications for the limits of detecting dilute 170 sites in biomaterials
A. Wong, A. J. Beevers, A. Kukol, R. Dupree and M. E. Smith
Solid State Nucl. Magn. Reson., 33, 72-75 (2008)
DOI: 10.1016/j.ssnmr.2008.04.003

Structure and properties of strontium-doped phosphate-based glasses
E. A. Abou Neel, W. Chrzanowski, D. M. Pickup, L. A. O'Dell, N. J. Mordan, R. J. Newport, M. E. Smith and J. C. Knowles
Journal of the Royal Society Interface, 6, 435-446 (2009)
DOI: 10.1098/rsif.2008.0348

Co-59 NMR study of the allotropic phase transformation in small ferromagnetic cobalt particles
R. Speight, A. Wong, P. Ellis, P. T. Bishop, T. I. Hyde, T. J. Bastow and M. E. Smith
Phys. Rev. B, 79, (2009)
DOI: 10.1103/PhysRevB.79.054102

Identification of phases in partially crystallised Ti-, Sr- and Zn-containing sodium calcium phosphates by two-dimensional NMR
L. A. O'Dell, E. A. Abou Neel, J. C. Knowles and M. E. Smith
Materials Chemistry and Physics, 114, 1008-1015 (2009)
DOI: 10.1016/j.matchemphys.2008.11.002

Nanostructure evolution and calcium distribution in sol-gel derived bioactive glass
S. Lin, C. Ionescu, K. J. Pike, M. E. Smith and J. R. Jones
J. Mater. Chem., 19, 1276-1282 (2009)
DOI: 10.1039/b814292k

Structural characterization by x-ray methods of novel antimicrobial gallium-doped phosphate-based glasses
D. M. Pickup, R. M. Moss, D. Qiu, R. J. Newport, S. P. Valappil, J. C. Knowles and M. E. Smith
J. Chem. Phys., 130, 064708 (2009)
DOI: 10.1063/1.3076057

Two-dimensional Ca-43-H-1 correlation solid-state NMR spectroscopy
A. Wong, D. Laurencin, R. Dupree and M. E. Smith
Solid State Nucl. Magn. Reson., 35, 32-36 (2009)
DOI: 10.1016/j.ssnmr.2008.11.002

P-31 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)
DOI: 10.1021/ja902238s

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
PCCP Phys. Chem. Chem. Phys., 11, 6941-6952 (2009)
DOI: 10.1039/b906400a

High-resolution O-17 double-rotation NMR characterization of ring and non-ring oxygen in vitreous B2O3
A. Wong, A. P. Howes, B. Parkinson, T. Anupold, A. Samoson, D. Holland and R. Dupree
PCCP Phys. Chem. Chem. Phys., 11, 7061-7068 (2009)
DOI: 10.1039/b906501f

New Insights into the Fundamental Chemical Nature of Ionic Liquid Film Formation on Magnesium Alloy Surfaces
M. Forsyth, W. C. Neil, P. C. Howlett, D. R. Macfarlane, B. R. W. Hinton, N. Rocher, T. F. Kemp and M. E. Smith
ACSApplied Materials & Interfaces, 1, 1045-1052 (2009)
DOI: 10.1021/am900023j

Microcrystalline Hexagonal Tungsten Bronze. 1. Basis of Ion Exchange Selectivity for Cesium and Strontium
C. S. Griffith, V. Luca, J. V. Hanna, K. J. Pike, M. E. Smith and G. S. Thorogood
Inorg. Chem., 48, 5648-5662 (2009)
DOI: 10.1021/ic801294x

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)
DOI: 10.1016/j.jmr.2009.04.013

Synthesis, Physicochemical, and Tribological Characterization of S-Di-n-octoxyboron-O,O'-di-n-octyldithiophosphate
F. U. Shah, S. Glavatskih and O. N. Antzutkin
ACS Applied Materials & Interfaces, (2009)
DOI: 10.1021/am900572y

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)
DOI: 10.1016/j.jssc.2009.06.025

Implementation of High Resolution Ca-43 Solid State NMR Spectroscopy: Toward the Elucidation of Calcium Sites in Biological Materials
D. Laurencin, C. Gervais, A. Wong, C. Coelho, F. Mauri, D. Massiot, M. E. Smith and C. Bonhomme
J. Am. Chem. Soc., 131, 13430-13440 (2009)
DOI: 10.1021/ja904553q

Natural Abundance Mg-25 Solid-State NMR of Mg Oxyanion Systems: A Combined Experimental and Computational Study
L. S. Cahill, J. V. Hanna, A. Wong, J. C. C. Freitas, J. R. Yates, R. K. Harris and M. E. Smith
Chem.-Eur. J., 15, 9785-9798 (2009)
DOI: 10.1002/chem.200900346

Crystallography and NMR
R. Dupree
Chapter 29 (Inorganic and Materials Chemistry)
Encyclopedia of Magnetic Resonance, eds R. K. Harris and R. E. Wasylishen, John Wiley: Chichester (2009)
DOI: 10.1002/9780470034590

The Nature and Impacts of Fines in Smelter-Grade Alumina
L. M. Perander, Z. D. Zujovic, T. F. Kemp, M. E. Smith and J. B. Metson
Jom, 61, 33-39 (2009)
DOI: 10.1007/s11837-009-0164-x

Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1:2 CuX:dptu stoichiometry (X = Cl, Br, I; 'dptu' = N,N '-diphenylthiourea)
G. A. Bowmaker, N. Chaichit, J. V. Hanna, C. Pakawatchai, B. W. Skelton and A. H. White
Dalton Transactions, 8308-8316 (2009)
DOI: 10.1039/b909167j

Control of reversible ligand insertion via supramolecular interactions in the solid state
G. A. Bowmaker, J. V. Hanna, B. W. Skelton and A. H. White
Dalton Transactions, 5447-5449 (2009)
DOI: 10.1039/b909055j

Solvent-assisted solid-state synthesis: separating the chemical from the mechanical in mechanochemical synthesis
G. A. Bowmaker, J. V. Hanna, B. W. Skelton and A. H. White
Chem. Commun., 2168-2170 (2009)
DOI: 10.1039/b822370j