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Publications in 2012

14N-1H Heteronuclear Multiple-Quantum Correlation Magic-Angle Spinning NMR Spectroscopy of Organic Solids
Andrew S. Tatton, Jonathan P. Bradley, Dinu Iuga and Steven P. Brown
Zeitschrift fur Physikalische Chemie, 206, 1187-1204, (2012)
DOI: 10.1524/zpch.2012.0308

Effect of Calcium Source on Structure and Properties of Sol–Gel Derived Bioactive Glasses
Bobo Yu, Claudia A. Turdean-Ionescu, Richard A. Martin, Robert J. Newport, John V. Hanna, Mark E. Smith, and Julian R. Jones
Langmuir, 28, 17465–17476 (2012)
DOI: 10.1021/la303768b

Structural characterization of titanium-doped Bioglass using isotopic substitution neutron diffraction
Richard A. Martin, Robert M. Moss, Nilay J. Lakhkar, Jonathan C. Knowles, Gabriel J. Cuello, Mark E. Smith, John V. Hanna and Robert J. Newport
Phys. Chem. Chem. Phys., 14, 15807-15815 (2012)
DOI: 10.1039/C2CP43032K

Characterizing the hierarchical structures of bioactive sol–gel silicate glass and hybrid scaffolds for bone regeneration
R. A. Martin, S. Yue, J. V. Hanna, P. D. Lee, R. J. Newport, M. E. Smith and J. R. Jones
Phil. Trans. R. Soc. A, 370, 1422-1443 (2012)
DOI: 10.1098/rsta.2011.0308

87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses
Christian Bonhomme, Christel Gervais, Nicolas Folliet, Frédérique Pourpoint, Cristina Coelho Diogo, Jonathan Lao, Edouard Jallot, Joséphine Lacroix, Jean-Marie Nedelec, Dinu Iuga, John V. Hanna, Mark E. Smith, Ye Xiang, Jincheng Du, and Danielle Laurencin.
J. Am. Chem. Soc., 134, 12611-12628 (2012)
DOI: 10.1021/ja303505g

Titanium phosphate glass microspheres for bone tissue engineering
Nilay J. Lakhkar, Jeong-Hui Park, Nicola J. Mordan, Vehid Salih, Ivan B. Wall, Hae-Won Kim, Scott P. King, John V. Hanna, Richard A. Martin, Owen Addison, J. Fred W. Mosselmans, Jonathan C. Knowles
Acta. Biomater., 8, 4181-4190 (2012)
DOI: 10.1016/j.actbio.2012.07.023

Probing intermolecular interactions and nitrogen protonation in pharmaceuticals by novel 15N-edited and 2D 14N-1H solid-state NMR
A.S. Tatton, T.N. Pham, F.G. Vogt, D. Iuga, A.J. Edwards, S.P. Brown.
Crystengcomm, 14, 2654-5659 (2012)
DOI: 10.1039/c2ce06547a

Halogen-free chelated orthoborate ionic liquids and organic ionic plastic crystals
F.U. Shah, S. Glavatskih, P.M. Dean, D.R. MacFarlane, M. Forsyth, O.N. Antzutkin.
J. Mater. Chem., 22, 6928-6938 (2012)
DOI: 10.1039/c2jm12657e

Models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes: salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehyde.
A. Lari, M.B. Pitak, S.J. Coles, G.J. Rees, S.P. Day, M.E. Smith, J.V. Hanna, J.D. Wallis.
Org. Biomol. Chem., 10, 7763-7779 (2012)
DOI: 10.1039/c2ob25929j

A structural investigation of the alkali metal site distribution within bioactive glass using neutron diffraction and multinuclear solid state NMR.
R.A. Martin, H.L. Twyman, G.J. Rees, J.M. Smith, E.R. Barney, M.E. Smith, J.V. Hanna, R.J. Newport.
Phys. Chem. Chem. Phys., 14, 12105-12113 (2012)
DOI: 10.1039/c2cp41725a

Structural characterization of titanium-doped Bioglass using isotopic substitution neutron diffraction
R.A. Martin, R.M. Moss, N.J. Lakhkar, J.C. Knowles, G.J. Cuello, M.E. Smith, J.V. Hanna, R.J. Newport.
Phys. Chem. Chem. Phys., 14, 15807-15815 (2012)
DOI: 10.1039/c2cp43032k

Cation vacancies in perovskites doped with La and Gd
E.R. Vance, J.V. Hanna, J.H. Hadley.
Adv. App. Ceram., 111, 94-98 (2012)
DOI: 10.1179/1743676111Y.0000000037

Sr-87 Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses
C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C.C. Diogo, J. Lao, E. Jallot, J. Lacroix, J.M. Nedelec, D.I. Iuga, J.V. Hanna, M.E. Smith, Y. Xiang, J.C. Du, D. Laurencin.
J. Am. Chem. Soc., 134, 12611-12628 (2012)
DOI: 10.1021/ja303505g

Dynamic properties of water in silicalite-1 powder
A. Filippov, S.V. Dvinskikh, A. Khakimov, M. Grahn, H. Zhou, I. Furo, O.N. Antzutkin, J. Hedlund.
Magn. Reson. Imaging, 30, 1022-1031 (2012)
DOI: 10.1016/j.mri.2012.02.026

Phase transition, ordering and lateral diffusion in phospholipid bilayers in the presence of poly(ethylene oxide)
A. Filippov, B. Munavirov, O.N. Antzutkin.
Mendeleev Comms., 22, 250-251 (2012)
DOI: 10.1016/j.mencom.2012.09.007

The dissolution mechanism of sulphur in hydrous silicate melts. I: Assessment of analytical techniques in determining the sulphur speciation in iron-free to iron-poor glasses.
K. Klimm, S.C. Kohn, L.A. O'Dell, R.E. Botcharnikov, M.E. Smith.
Chem. Gelo., 322, 237-249 (2012)
DOI: 10.1016/j.chemgeo.2012.04.027

Aggregation and fibril morphology of the Arctic mutation of Alzheimer's A beta peptide by CD, TEM, STEM and in situ AFM
N. Norlin, M. Hellberg, A. Filippov, A.A. Sousa, G. Grobner, R.D. Leapman, N. Almqvist, O.N. Antzutkin.
J. Struct. Biol., 180, 174-189 (2012)
DOI: 10.1016/j.jsb.2012.06.010

Structure and properties of barium and calcium borosilicate glasses.
S. Feller, T. Mullenbach, M. Franke, S. Bista, A. O'Donovan-Zavada, K. Hopkins, D. Starkenberg, J. Mccoy, D. Leipply, J. Stansberry, E. Troendle, M. Affatigato, D. Holland, M.E. Smith, S. Kroeker, V.K. Michaelis, J.E.C. Wren.
Phys. Chem. Glasses-B, 53, 210-218 (2012)

CP/MAS NMR (C-13, N-15, and Cd-113), thermal behavior, and sorption properties of cadmium Di-iso-butyldithiocarbamate. The gold(III)-binding species sorbed from solutions.
T.A. Rodina, T.S. Filippova, A.V. Ivanov, A.S. Zaeva, O.N. Antzutkin, O.V. Loseva.
Russ. J. Inorg. Chem., 57, 1490-1495 (2012)
DOI: 10.1134/S0036023612110113

An examination of the calcium and strontium site distribution in bioactive glasses through isomorphic neutron diffraction, X-ray diffraction, EXAFS and multinuclear solid state NMR.
R.A. Martin, H.L. Twyman, G.J. Rees, E.R. Barney, R.M. Moss, M.E. Smith, R.G. Hill, G. Cibin, T. Charpentier, M.E. Smith, J.V. Hanna, R.J. Newport.
J. Mater. Chem., 41, 22212-22223 (2012)
DOI: 10.1039/c2jm33058j

Double rotation 11B NMR applied to polycrystalline barium borates.
Alderman, Oliver L.G.; Iuga, Dinu; Howes, Andrew P.; Holland, Diane; Dupree, Ray.
Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B, 53 (3), 132–140 (2012)

Atomic-Resolution Structural Dynamics in Crystalline Proteins from NMR and Molecular Simulation.
Luca Mollica, Maria Baias, Józef R. Lewandowski, Benjamin J. Wylie, Lindsay J. Sperling, Chad M. Rienstra, Lyndon Emsley and Martin Blackledge
J. Phys. Chem. Lett., 3, 3657-3662 (2012)
DOI: 10.1021/jz3016233

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
Prof. Oleg N. Antzutkin, Dr. Dinu Iuga, Dr. Andrei V. Filippov, Robert T. Kelly, Dr. Johanna Becker-Baldus, Prof. Steven P. Brown, Prof. Ray Dupree.
Angew. Chem. Int. Ed., 51, 10289-10292 (2012)
DOI: 10.1002/anie.201203595

Calcium sulfate-phosphate composites with enhanced water resistance
Robin D. Fisher , John V. Hanna , Gregory J. Rees and Richard I. Walton
J. Mater. Chem., 22, 4837-4846 (2012)
DOI: 10.1039/C2JM15135A

Mechanochemical and solution synthesis, and crystal structures and IR and solid-state (CPMAS) NMR spectroscopy of some bis(triphenylphosphine)silver(I) mono- and di-hydrogencitrate systems
Graham A. Bowmaker , John V. Hanna , Brian W. Skelton and Allan H. White
Dalton Trans. 41, 5409-5417 (2012)
DOI: 10.1039/C2DT12452A

Chapter 2 – Recent Advances in Solid-State 25Mg NMR Spectroscopy
Jair C.C. Freitas, Mark E. Smith
Ann. R. NMR S. 75, 25-114 (2012)
DOI: 10.1016/B978-0-12-397018-3.00002-8

Mechanochemical and solution synthesis, X-ray structure and IR and 31P solid state NMR spectroscopic studies of copper(I) thiocyanate adducts with bulky monodentate tertiary phosphine ligands
Graham A. Bowmaker , John V. Hanna , Robert D. Hart , Peter C. Healy , Scott P. King , Fabio Marchetti , Claudio Pettinari , Brian W. Skelton , Aurel Tabacaru and Allan H. White
Dalton Trans. 41, 7513-7525 (2012)
DOI: 10.1039/C2DT30579H

Titanium-containing bioactive phosphate glasses
A. Kiani, N. J. Lakhkar, V. Salih, M. E. Smith, J. V. Hanna, R. J. Newport, D. M. Pickup and J. C. Knowles
Phil. Trans. R. Soc. 370, 1352-1375 (2012)
DOI: 10.1098/rsta.2011.0276

Examining correlations between composition, structure and properties in zircon-containing raw glazes
I. Atkinson, M.E. Smith, M. Zaharescu
Ceramics International 38, 1827-1833 (2012)
DOI: 10.1016/j.ceramint.2011.10.007

Binding of Au3+ from solutions by nickel(II) and cadmium diisopropyl dithiophosphates: MAS 31P NMR, structure and thermal behavior of the polynuclear complex [Au2{S2P(O-iso-C3H7)2}2]n
A. V. Ivanov, I. A. Lutsenko, E. V. Korneeva, A. V. Gerasimenko, G. V. Ogil’ko, O. N. Antzutkin and A. -C. Larsson
Russian Journal of Coordination Chemistry, 38, 430-439 (2012)
DOI: 10.1134/S107032841205003X

Nanodiamond Promotes Surfactant-Mediated Triglyceride Removal from a Hydrophobic Surface at or below Room Temperature
Xianjin Cui, Xianping Liu, Andrew S. Tatton, Steven P. Brown, Haitao Ye, and Andrew Marsh
ACS Appl. Mater. Interfaces, 4, 3225-3232 (2012)
DOI: 10.1021/am300560z

Fixation modes of gold(III) from solutions using cadmium(II) dithiocarbamates. Preparation, supramolecular structure and thermal behaviour of polynuclear and heteropolynuclear gold(III) complexes: Bis(N,N-dialkyldithiocarbamato-S,S′)gold(III) polychlorometallates, [Au(S2CNR2)2]nX (n = 1: X = [AuCl4]−; n = 2: X = [CdCl4]2−, [Cd2Cl6]2−)
Tatyana A. Rodina, Alexander V. Ivanov, Andrey V. Gerasimenko, Olga V. Loseva, Oleg N. Antzutkin, Valentin I. Sergienko
Polyhedron, 40, 53-64 (2012)
DOI: 10.1016/j.poly.2012.03.043

Compensated second-order recoupling: application to third spin assisted recoupling.
Mathilde Giffard , Sabine Hediger , Józef R. Lewandowski , Michel Bardet , Jean-Pierre Simorre , Robert G. Griffin and Gaël De Paëpe.
Phys. Chem. Chem. Phys. 14, 7246-7255 (2012)
DOI: 10.1039/C2CP40406K

The Question of cis versus trans Configuration in Octahedral Metal Diketonates: An In-Depth Investigation on Diorganobis(4-acyl-5-pyrazolonato)tin(IV) Complexes.
Francesco Caruso, Eric J. Chan, John V. Hanna, Fabio Marchetti, Claudio Pettinari, Corrado Di Nicola, Riccardo Pettinari, Adriano Pizzabiocca, Gregory J. Rees, David Quigley, Miriam Rossi, Brian W. Skelton, Alexandre N. Sobolev and Allan H. White.
Eur. J. Inorg. Chem. 2012, 1369-1379 (2012)
DOI: 10.1002/ejic.201101050

Synthesis and characterisation of oxyanion-doped manganites for potential application as SOFC cathodes
J. M. Porras-Vazquez , T. F. Kemp , J. V. Hanna and P. R. Slater
J. Mater. Chem. 22, 8287-8293 (2012)
DOI: 10.1039/C2JM16645C

Simultaneous Acquisition of Homonuclear and Heteronuclear Long-Distance Contacts with Time-Shared Third Spin Assisted Recoupling
Jonathan M. Lamley, Józef R. Lewandowski
J. Magn. Reson. 218, 30-34 (2012)
DOI: 10.1016/j.jmr.2012.03.013 

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

Cation vacancies in perovskites doped with La and Gd
Vance, E R; Hanna, J V; Hadley, J H
Adv. Appl. Ceram. 111, 94-98 (2012)
DOI: 10.1179/1743676111Y.0000000037

Structural characterization and physical properties of P2O5–CaO–Na2O–TiO2 glasses by Fourier transform infrared, Raman and solid-state magic angle spinning nuclear magnetic resonance spectroscopies
Azadeh Kiania, John V. Hanna, Scott P. King, Gregory J. Rees, Mark E. Smith, Nima Roohpour, Vehid Salih, Jonathan C. Knowles
Acta Biomater. 8, 333-340 (2012)
DOI: 10.1016/j.actbio.2011.08.025

Novel Alkylborate-Dithiocarbamate Lubricant Additives: Synthesis andTribophysical Characterization
Faiz Ullah Shah, Sergei Glavatskih and Oleg N. Antzutkin
Tribol. Lett. 45, 67-78 (2012)
DOI: 10.1007/s11249-011-9855-x

Surface modification of calcium carbonate with phosphonic acids
Wassim El Malti , Danielle Laurencin , Gilles Guerrero , Mark E. Smith and P. Hubert Mutin
J. Mater. Chem. 22, 1212-1218 (2012)
DOI: 10.1039/c1jm13555d

Role of pH and temperature on silica network formation and calcium incorporation into sol-gel derived bioactive glasses
Esther M. Valliant , Claudia A. Turdean-Ionescu , John V. Hanna , Mark E. Smith and Julian R. Jones
J. Mater. Chem. 22, 1613-1619 (2012)
DOI: 10.1039/c1jm13225c

A spectrometer designed for 6.7 and 14.1 T DNP-enhanced solid-state MAS NMR using quasi-optical microwave transmission
Kevin J. Pike, Thomas F. Kemp, Hiroki Takahashi, Robert Day, Andrew P. Howes, Eugeny V. Kryukov, James F. MacDonald, Alana E.C. Collis, David R. Bolton, Richard J. Wylde, Marcella Orwick, Kosuke Kosuga, Andrew J. Clark, Toshitaka Idehara, Anthony Watts, Graham M. Smith, Mark E. Newton, Ray Dupree and Mark E. Smith.
J. Magn. Reson. 214, 1-9 (2012)
DOI: 10.1016/j.jmr.2011.12.006

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