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Publications in 2013

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)
DOI: 10.1039/C3CE41240G

Ambient and high-pressure synthesis, composition, and crystal structure of B-mullites
H. Lührs, S. Soellradl, S. P. King, J. V. Hanna, J. Konzett, R. X. Fischer, and H. Schneider.
Cryst. Res. Technol., online (2013)
DOI: 10.1002/crat.201300210

Neutron diffraction and 11B solid state NMR studies of the crystal structure of B-doped mullite.
Hanna Lührs, Anatoliy Senyshyn, Scott P. King, John V. Hanna, Hartmut Schneider and Reinhard X. Fischer
Z. Kristallogr. Krist., 228, 457-466 (2013)
DOI: 10.1524/zkri.2013.1595

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

Oligo-nuclear silver thiocyanate complexes with monodentate tertiary phosphine ligands, including novel ‘cubane’ and ‘step’ tetramer forms of AgSCN:PR3 (1:1)4
Graham A. Bowmaker, Corrado Di Nicola, Effendy, John V. Hanna, Peter C. Healy, Scott P. King, Fabio Marchetti, Claudio Pettinari, Ward T. Robinson, Brian W. Skelton, Alexandre N. Sobolev, Aurel Tăbăcaru and Allan H. White
Dalton Trans., 42, 277-291 (2013)
DOI: 10.1039/C2DT31853A

Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations
Saad Sene, Marc Reinholdt, Dr. Guillaume Renaudin, Dr. Dorothée Berthomieu, Prof. Claudio M. Zicovich-Wilson, Prof. Christel Gervais, Dr. Philippe Gaveau, Prof. Christian Bonhomme, Dr. Yaroslav Filinchuk, Prof. Mark E. Smith, Prof. Jean-Marie Nedelec, Dr. Sylvie Bégu, Dr. P. Hubert Mutin, Dr. Danielle Laurencin
Chem. Eur. J., 19, 880–891 (2013)
DOI: 10.1002/chem.201203560

Development of 43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials
Danielle Laurencin, Mark E. Smith
Prog. Nucl. Magn. Reson. Spectrosc., 68, 1-40 (2013)
DOI: 10.1016/j.pnmrs.2012.05.001

Investigation into the effect of Si doping on the performance of Sr1−yCayMnO3−δ SOFC cathode materials
Jose M. Porras-Vazquez, Enrique R. Losilla, Philip J. Keenan, Cathryn A. Hancock, Thomas F. Kemp, John V. Hanna and Peter R. Slater
Dalton Trans., 42, 5421-5429 (2013)
DOI: 10.1039/C3DT32561J

Structural study of Al2O3-Na2O-CaO-P2O5 bioactive glasses as a function of aluminium content.
J. M. Smith, S. P. King, E. R. Barney, J. V. Hanna, R. J. Newport, and D. M. Pickup
J. Chem. Phys., 138, 034501 (2013)
DOI: 10.1063/1.4774330

Magnesium analogues of aluminosilicate inorganic polymers (geopolymers) from magnesium minerals
Kenneth J. D. MacKenzie, Siobhan Bradley, John V. Hanna, Mark E. Smith
J. Mat. Sci., 48, 1787-1793 (2013)
DOI: 10.1007/s10853-012-6940-y

The diethyl dithiophosphate complex of tetraphenylantimony(V) and its solvated form, [Sb(C6H5)4{S2P(OC2H5)2}] · 1/2 C6H6: Synthesis, crystal structure, and 13C, 31P CP/MAS NMR study. an example of monodentate coordination of dithio ligands
M. A. Ivanov, A. V. Gerasimenko, A. V. Ivanov, P. M. Solozhenkin, V. V. Sharutin, A. -C. Larsson, O. N. Antzutkin, M. A. Pushilin
Russ. J. Inorg. Chem., 58, 197-205 (2013)
DOI: 10.1134/S0036023613020071

Spatial structure of heptapeptide Glu-Ile-Leu-Asn-His-Met-Lys, a fragment of the HIV enhancer prostatic acid phosphatase, in aqueous and SDS micelle solutions
Dmitri S. Bloсhin, Oksana V. Aganova, Aidar R. Yulmetov, Andrei V. Filippov, Bulat I. Gizatullin, Sergii Afonin, Oleg N. Antzutkin, Vladimir V. Klochkov
J. Mol. Struc., 1033, 59-66 (2013)
DOI: 10.1016/j.molstruc.2012.08.018

A fixation mode of gold from solutions using heterogeneous reaction of cadmium dicyclohexyl dithiophosphate with H[AuCl4]. Structural and (13C, 31P) CP/MAS NMR studies and thermal behaviour of crystalline polymeric gold(I) dicyclohexyl dithiophosphate and bis(dicyclohexylthiophosphoryl) disulphide.
Alexander V. Ivanov, Eugenia V. Korneeva, Irina A. Lutsenko, Andrey V. Gerasimenko, Oleg N. Antzutkin, Anna-Carin Larsson, Valentin I. Sergienko
J. Mol. Struc., 1034, 152-161 (2013)
DOI: 10.1016/j.molstruc.2012.08.052

Spectral assignments and NMR parameter–structure relationships in borates using high-resolution 11B NMR and density functional theory.
Oliver L. G. Alderman, Dinu Iuga, Andrew P. Howes, Kevin J. Pike, Diane Holland and Ray Dupree
Phys. Chem. Chem. Phys., 15, 8208-8221 (2013)
DOI: 10.1039/C3CP50772F

Advances in Solid-State Relaxation Methodology for Probing Site-Specific Protein Dynamics
Józef Romuald Lewandowski
Acc. Chem. Res., online
DOI: 10.1021/ar300334g

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