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Department of Physics

Publications in 2008

Formation of functional phosphosilicate gels from phytic acid and tetraethyl orthosilicate
D. Qiu, P. Guerry, J. C. Knowles, M. E. Smith and R. J. Newport
J. Sol-Gel Sci. Technol., 48, 378-383 (2008)
DOI: 10.1007/s10971-008-1818-9

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)
DOI: 10.1021/ja075892i

Natural abundance 43Ca solid-state NMR characterisation of hydroxyapatite: identification of the two calcium sites
D. Laurencin, A. Wong, R. Dupree and M. E. Smith
Magn. Reson. Chem., 46, 347-350 (2008)
DOI: 10.1002/mrc.2117

A high-resolution Ca-43 solid-state NMR study of the calcium sites of hydroxyapatite
D. Laurencin, A. Wong, J. V. Hanna, R. Dupree and M. E. Smith
J. Am. Chem. Soc., 130, 2412-2413 (2008)
DOI: 10.1021/ja710557t

Characterisation of sol-gel prepared (HfO2)x(SiO2)1-x (x=0.1, 0.2 and 0.4) by 1H, 13C, 17O and 29Si MAS NMR, FTIR and TGA
L. A. O'Dell, P. N. Gunawidjaja, M. A. Holland, G. Mountjoy, D. M. Pickup, R. J. Newport and M. E. Smith
Solid State Nucl. Magn. Reson., 33, 16-24 (2008)
DOI: 10.1016/j.ssnmr.2007.11.001

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)
DOI: 10.1016/j.cplett.2008.02.070

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)
DOI: 10.1021/ja800419m

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

The effect of composition on the structure of sodium borophosphate glasses
D. Carta, D. Qiu, P. Guerry, I. Ahmed, E. A. Abou Neel, J. C. Knowles, M. E. Smith and R. J. Newport
J. Non-Cryst. Solids, 354, 3671-3677 (2008)
DOI: 10.1016/j.jnoncrysol.2008.04.009

Quantitative measurement of Q(3) species in silicate and borosilicate glasses using Raman spectroscopy
B. G. Parkinson, D. Holland, M. E. Smith, C. Larson, J. Doerr, M. Affatigato, S. A. Feller, A. P. Howes and C. R. Scales
J. Non-Cryst. Solids, 354, 1936-1942 (2008)
DOI: 10.1016/j.jnoncrysol.2007.06.105

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)
DOI: 10.1016/j.jmr.2008.02.012

Comparison of phosphate-based glasses in the range 50P(2)O(5)-(50-x)CaO-xNa(2)O prepared using different precursors
I. Ahmed, A. J. Parsons, C. D. Rudd, S. N. Nazhat, J. C. Knowles, P. Guerry and M. E. Smith
Glass Technology-European Journal of Glass Science and Technology Part A, 49, 63-72 (2008)

Variable-temperature O-17 NMR study of oxygen motion in the anionic conductor Bi26Mo10O69
L. Holmes, L. M. Peng, I. Heinmaa, L. A. O'Dell, M. E. Smith, R. N. Vannier and C. P. Grey
Chem. Mat., 20, 3638-3648 (2008)
DOI: 10.1021/cm800351c

Crystal structure of synthetic Al4B2O9: A member of the mullite family closely related to boralsilite
R. X. Fischer, V. Kahlenberg, D. Voll, K. J. D. MacKenzie, M. E. Smith, B. Schnetger, H. J. Brumsack and H. Schneider
Am. Miner., 93, 918-927 (2008)
DOI: 10.2138/am.2008.2744

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)
DOI: 10.1016/j.cplett.2008.03.021

Structural and spectroscopic studies of some copper(I) halide tert-butyl isocyanide adducts
G. A. Bowmaker, J. V. Hanna, F. E. Hahn, A. S. Lipton, C. E. Oldham, B. W. Skelton, M. E. Smith and A. H. White
Dalton Transactions, 1710-1720 (2008)
DOI: 10.1039/b712815k

Biological materials
M. E. Smith
Magn. Reson. Chem., 46, 307-307 (2008)
DOI: 10.1002/mrc.2208

Structural characteristics of antibacterial bioresorbable phosphate glass
R. M. Moss, D. M. Pickup, I. Ahmed, J. C. Knowles, M. E. Smith and R. J. Newport
Adv. Funct. Mater., 18, 634-639 (2008)
DOI: 10.1002/adfm.200700721

Antimicrobial gallium-doped phosphate-based glasses
S. P. Valappil, D. Ready, E. A. Abou Neel, D. M. Pickup, W. Chrzanowski, L. A. O'Dell, R. J. Newport, M. E. Smith, M. Wilson and J. C. Knowles
Adv. Funct. Mater., 18, 732-741 (2008)
DOI: 10.1002/adfm.200700931

Structure and thermal properties of yttrium alumino-phosphate glasses
R. A. Martin, P. S. Salmon, D. L. Carroll, M. E. Smith and A. C. Hannon
J. Phys.-Condes. Matter, 20, (2008)
DOI: 10.1088/0953-8984/20/11/115204

Sol-gel preparation and high-energy XRD study of (CaO)(x)(TiO2)(0.5-x)(P2O5)(0.5) glasses (x=0 and 0.25)
D. M. Pickup, K. M. Wetherall, J. C. Knowles, M. E. Smith and R. J. Newport
Journal of Materials Science-Materials in Medicine, 19, 1661-1668 (2008)
DOI: 10.1007/s10856-007-3259-3

Processing, characterisation, and biocompatibility of zinc modified metaphosphate based glasses for biomedical applications
E. A. Abou Neel, L. A. O'Dell, M. E. Smith and J. C. Knowles
Journal of Materials Science-Materials in Medicine, 19, 1669-1679 (2008)
DOI: 10.1007/s10856-007-3313-1

POLY 627-New solid-state NMR methodology for probing structure-determining noncovalent interactions
S. P. Brown
Abstr. Pap. Am. Chem. Soc., 235, 627-POLY (2008)

TiK-edge XANES study of the local environment of titanium in bioresorbable TiO2-CaO-Na2O-P2O5 glasses
D. M. Pickup, E. A. Abou Neel, R. M. Moss, K. M. Wetherall, P. Guerry, M. E. Smith, J. C. Knowles and R. J. Newport
Journal of Materials Science-Materials in Medicine, 19, 1681-1685 (2008)
DOI: 10.1007/s10856-007-3342-9

Sol-gel synthesis and structural characterisation of binary TiO2-P2O5 glasses
D. M. Pickup, R. J. Speight, J. C. Knowles, M. E. Smith and R. J. Newport
Mater. Res. Bull., 43, 333-342 (2008)
DOI: 10.1016/j.materresbull.2007.03.005

Direct NMR evidence for Ca2+ ion binding to G-quartets
I. C. M. Kwan, A. Wong, Y. M. She, M. E. Smith and G. Wu
Chem. Commun., 682-684 (2008)
DOI: 10.1039/b714803h

A natural abundance Se-77 solid-state NMR study of inorganic compounds
T. F. Kemp, A. Wong, M. E. Smith, P. T. Bishop and N. Carthey
Solid State Nucl. Magn. Reson., 34, 224-227 (2008)
DOI: 10.1016/j.ssnmr.2008.10.003

Water speciation in sodium silicate glasses based on NIR and NMR spectroscopy
S. Yamashita, H. Behrens, B. C. Schmidt and R. Dupree
Chem. Geol., 256, 231-241 (2008)
DOI: 10.1016/j.chemgeo.2008.06.029

Formation of functional phosphosilicate gels from phytic acid and tetraethyl orthosilicate
D. Qiu, P. Guerry, J. C. Knowles, M. E. Smith and R. J. Newport
J. Sol-Gel Sci. Technol., 48, 378-383 (2008)
DOI: 10.1007/s10971-008-1818-9

Effect of zwitterion on the lithium solid electrolyte interphase in ionic liquid electrolytes
N. Byrne, P. C. Howlett, D. R. MacFarlane, M. E. Smith, A. Howes, A. F. Hollenkamp, T. Bastowe, P. Hale and M. Forsyth
J. Power Sources, 184, 288-296 (2008)
DOI: 10.1016/j.jpowsour.2008.04.094

An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins
A. Wong, D. Laurencin, G. Wu, R. Dupree and M. E. Smith
J. Phys. Chem. A, 112, 9807-9813 (2008)
DOI: 10.1021/jp801015y

New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental Ca-43 NMR approach
C. Gervais, D. Laurencin, A. Wong, F. Pourpoint, J. Labram, B. Woodward, A. P. Howes, K. J. Pike, R. Dupree, F. Mauri, C. Bonhomme and M. E. Smith
Chem. Phys. Lett., 464, 42-48 (2008)
DOI: 10.1016/j.cplett.2008.09.004

A high-energy X-ray diffraction, P-31 and B-11 solid-state NMR study of the structure of aged sodium borophosphate glasses
D. Qiu, P. Guerry, I. Ahmed, D. M. Pickup, D. Carta, J. C. Knowles, M. E. Smith and R. J. Newport
Materials Chemistry and Physics, 111, 455-462 (2008)
DOI: 10.1016/j.matchemphys.2008.04.045

A potential novel rapid screening NMR approach to boundary film formation at solid interfaces in contact with ionic liquids
M. Forsyth, T. F. Kemp, P. C. Howlett, J. Sun and M. E. Smith
Journal of Physical Chemistry C, 112, 13801-13804 (2008)
DOI: 10.1021/jp806096w

Structural characterisation of the silica and alumina Zener pinning phases in nanocrystalline CeO2 by Si-29 and Al-27 nuclear magnetic resonance
L. A. O'Dell, S. L. P. Savin, A. V. Chadwick and M. E. Smith
Journal of Nanoparticle Research, 10, 1263-1270 (2008)
DOI: 10.1007/s11051-007-9354-z

17O and 15N Solid State NMR Studies on Ligand-Assisted Templating and Oxygen Coordination in the Walls of Mesoporous Nb, Ta and Ti Oxides
Y. Rao, T. F. Kemp, M. Trudeau, M. E. Smith and D. M. Antonelli
J. Am. Chem. Soc., 130, 15726-15731 (2008)
DOI: 10.1021/ja8056387