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Publications

A Combined 25Mg Solid-State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH3COO)2·nH2O (n=0, 1, 4)
Valerie R. Seymour, Stephen P. Day, Gudrun Scholz, Kerstin Scheurell, Dinu Iuga, John M. Griffin, Erhard Kemnitz, John V. Hanna, and Mark E. Smith
ChemPhysChem, 2018, 19, 1–12
DOI: 10.1002/cphc.201800317

1H Line Width Dependence on MAS Speed in Solid State NMR - Comparison of Experiment and Simulation
U. Sternberg, R. Witter, I. Kuprov, J.M. Lamley, A. Oss, J.R. Lewandowski and A. Samoson
J. Magn. Reson. 2018, 219, 32-39
DOI: 10.1016/j.jmr.2018.04.003

Two-dimensional 1H and 1H-detected NMR study of a heterogeneous biocatalyst using fast MAS at high magnetic fields
Sabu Varghese, Peter J. Halling, Daniel Haeussinger, and Stephen Wimperis
Solid State Nuclear Magnetic Resonance, 2018, 92, 7-11
DOI: 10.1016/j.ssnmr.2018.03.003

Cost-effective 17O enrichment and NMR spectroscopy of mixed-metal terephthalate metal–organic frameworks
Giulia PM Bignami, Zachary H Davis, Daniel M Dawson, Samuel A Morris, Samantha E Russell, David McKay, Richard E Parke, Dinu Iuga, Russell E Morris, Sharon E Ashbrook
Chemical Science, 2018, 9, 850-859
DOI: 10.1039/C7SC04649A

17O solid-state NMR spectroscopy of A2B2O7 oxides: quantitative isotopic enrichment and spectral acquisition?
Arantxa Fernandes, Robert F Moran, Scott Sneddon, Daniel M Dawson, David McKay, Giulia PM Bignami, Frédéric Blanc, Karl R Whittle, Sharon E Ashbrook
RSC, Adv. 2018, 8, 7089-7101
DOI: 10.1039/C8RA00596F

2017

Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif
C. E. Hughes, G. N. M. Reddy, S. Masiero, S. P. Brown, P. A. Williams, K. D. M. Harris
Chemical Science, 8, (2017), 3971–3979
DOI: 10.1039/c7sc00587c

"NMR Crystallization": in-situ NMR techniques for time-resolved monitoring of crystallization processes
K. D. M. Harris, C. E. Hughes, P. A. Williams, G. R. Edwards-Gau.
Acta Crystallographica, Section C, C73 (2017), 137–148
DOI: 10.1107/S2053229616019811

Explorations in the dynamics of crystalline solids and the evolution of crystal formation processes
K. D. M. Harris
Israel Journal of Chemistry, 57, (2017), 154–170,
DOI: 10.1002/ijch.201600088

Investigating FAM-N Pulses for Signal Enhancement in MQMAS NMR of Quadrupolar Nuclei
Henri Colaux, Daniel M. Dawson and Sharon E. Ashbrook
Solid-State NMR, 84, (2017), 89–102
DOI: 10.1016/j.ssnmr.2017.01.001

An even pattern of xylan substitution is critical for interaction with cellulose in plant cell walls
Nicholas J. Grantham, Joel Wurman-Rodrich, Oliver M. Terrett, Jan J. Lyczakowski, Katherine Stott, Dinu Iuga, Thomas J. Simmons, Mylene Durand-Tardif, Steven. P. Brown, Ray Dupree, Marta Busse-Wicher, Paul Dupree
Nature Plants, 3, (2017), 859–865
DOI: 10.1038/s41477-017-0030-8

Direct Structural Identification of Carbenium Ions and Investigation of Host-guest Interaction in the Methanol to Olefins Reaction Obtained by Multinuclear NMR Correlations
Dong Xiao, Shutao Xu, Xiuwen Han, Xinhe Bao, Zhongmin Liu, and Frédéric Blanc
Chemical Science, 8, (2017), 8309–8314
DOI: 10.1039/C7SC03657D

A High-Resolution Natural Abundance 33S MAS NMR Study of the Cementitious Mineral Ettringite
A. Sasaki, L. Baquerizo Ibarra and S. Wimperis
Phys. Chem. Chem. Phys., 19 (2017) 24082–24089
DOI: 10.1039/c7cp04435f

Assessing the Detection Limit of a Minority Solid-State Form of a Pharmaceutical by 1H Double-Quantum Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy
Keisuke Maruyoshi, Dinu Iuga, Abigail E Watts, Colan E Hughes, Kenneth DM Harris, Steven P Brown
Journal of Pharmaceutical Sciences, 106, (2017), 3372-3377
DOI: 10.1016/j.xphs.2017.07.014

Characterization of protein-protein interfaces in large complexes by solid state NMR solvent paramagnetic relaxation enhancements
Carl Öster, Simone Kosol, Christoph Hartlmüller, Jonathan M Lamley, Dinu Iuga, Andres Oss, Kalju Vanatalu, Ago Samoson, Tobias Madl, Józef R Lewandowski
Journal of the American Chemical Society, 139, (2017), 12165–12174
DOI: 10.1021/jacs.7b03875

In situ solid-state NMR and XRD studies of the ADOR process and the unusual structure of zeolite IPC-6
Samuel A. Morris, Giulia P. M. Bignami, Yuyang Tian, Marta Navarro, Daniel S. Firth, Jiří Čejka, Paul S. Wheatley, Daniel M. Dawson, Wojciech A. Slawinski, David S. Wragg, Russell E. Morris, & Sharon E. Ashbrook,
Nature Chemistry, 9, (2017), 1012–1018
DOI: 10.1038/nchem.2761

Synthesis, Isotopic Enrichment, and Solid-State NMR Characterization of Zeolites Derived from the Assembly, Disassembly, Organization, Reassembly Process
Giulia P. M. Bignami, Daniel M. Dawson, Valerie R. Seymour, Paul S. Wheatley, Russell E. Morris, and Sharon E. Ashbrook
Journal of the American Chemical Society, 139, (2017), 5140–5148
DOI: 10.1021/jacs.7b00386

A Combined NMR Crystallographic and PXRD Investigation of the Structure-Directing Role of Water Molecules in Orotic Acid and its Lithium and Magnesium Salts
A.-C. Pöppler, D. Walker, S. P. Brown
CrystEngComm, 19, (2017), 224–236
DOI: 10.1039/C6CE02101H

Anion exchange dynamics in the capture of perchlorate by a cationic Ag-based MOF
Ian R. Colinas, Kenneth K. Inglis, Frédéric Blanc and Scott R. J. Oliver
Dalton Transactions, 46, (2017), 5320–5325
DOI: 10.1039/C7DT00475C

1H CSA parameters by ultrafast MAS NMR: Measurement and applications to structure refinement
Habeeba K Miah, Rosalie Cresswell, Dinu Iuga, and Jeremy J Titman
Solid State Nuclear Magnetic Resonance, 87, (2017), 67-72
DOI: 10.1016/j.ssnmr.2017.02.002

Structural insights into the polymorphism of bismuth(III) di-n-butyldithiocarbamate by X-ray diffraction, solid-state (13C/15N) CP-MAS NMR and DFT calculations
Vasantha Gowda, Bipul Sarma, Risto S Laitinen, Anna-Carin Larsson, Alexander V Ivanov, Dinu Iuga, Perttu Lantto, Oleg N Antzutkin
Polyhedron, 129, (2017), 123–132
DOI: 10.1016/j.poly.2017.03.018

Localization of Cl-35 nuclei in biological solids using rotational-echo double-resonance experiments
D Iuga, P Rossi, J Herzfeld, RG Griffin
Solid State Nuclear Magnetic Resonance, 82, (2017), 35–41
DOI: 10.1016/j.ssnmr.2017.01.003

Co‐existence of Distinct Supramolecular Assemblies in Solution and in the Solid State
GN Reddy, Aida Huqi, Dinu Iuga, Satoshi Sakurai, Andrew Marsh, Jeffery T Davis, Stefano Masiero, Steven P Brown
Chemistry-A European Journal, 23, (2017), 2315–2322
DOI: 10.1002/chem.201604832

2016

High-Resolution Structural Characterization of a Heterogeneous Biocatalyst using Solid-State NMR
S. Varghese, P. J. Halling, D. Häussinger and S. Wimperis
Journal of Physical Chemistry C, 2016, 120, 28717-28726
DOI: 10.1021/acs.jpcc.6b11575

Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR
Thomas J. Simmons, Jenny C. Mortimer, Oigres D. Bernardinelli, Ann-Christin Pöppler, Steven P. Brown, Eduardo R. deAzevedo, Ray Dupree, Paul Dupree
Nature Communications, 2016, 7, 13902
DOI: 10.1038/ncomms13902

La3Li3W2O12: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
Alma B. Santibáñez-Mendieta, Christophe Didier, Kenneth K. Inglis, Alex J. Corkett, Michael J. Pitcher, Marco Zanella, J. Felix Shin, Luke M. Daniels, Aydar Rakhmatullin, Ming Li, Matthew S. Dyer, John B. Claridge, Frédéric Blanc, and Matthew J. Rosseinsky
Chemistry of Materials, 2016, 28, 7833-7851
DOI: 10.1021/acs.chemmater.6b03220

Atomic Details of the Interactions of Glycosaminoglycans with Amyloid‑β Fibrils
Katie L. Stewart, Eleri Hughes, Edwin A. Yates,§ Geoffrey R. Akien, Teng-Yi Huang, Marcelo A. Lima, Timothy R. Rudd, Marco Guerrini, Shang-Cheng Hung, Sheena E. Radford, and David A. Middleton
J. Am. Chem. Soc. 2016, 138, 8328−8331
DOI: 10.1021/jacs.6b02816

87Sr, 119Sn, 127I Single and {1H/19F}-Double Resonance Solid-State NMR Experiments: Application to Inorganic Materials and Nanobuilding Blocks
Danielle Laurencin, François Ribot, Christel Gervais, Adrian J. Wright, Annabelle R. Baker, Lionel Campayo, John V. Hanna, Dinu Iuga, Mark E. Smith, Jean-Marie Nedelec, Guillaume Renaudin, Christian Bonhomme
Chemistry Select, 2016, 1, 4509–4519
DOI: 10.1002/slct.201600805 

Mediation mechanism of tyrosine 185 on the retinal isomerization equilibrium and the proton release channel in the seven-transmembrane receptor bacteriorhodopsin
Xiaoyan Ding, Honglei Wang, Bo Peng, Haolin Cui, Yujiao Gao, Dinu Iuga, Peter J Judge, Guohui Li, Anthony Watts, Xin Zhao
Biochimica et Biophysica Acta (BBA)-Bioenergetics, 2016, 1857, 1786-1795
DOI: 10.1016/j.bbabio.2016.08.002

The dipolar endofullerene HF@C60
Andrea Krachmalnicoff, Richard Bounds, Salvatore Mamone, Shamim Alom, Maria Concistrè, Benno Meier, Karel Kouřil, Mark E. Light, Mark R. Johnson, Stéphane Rols, Anthony J. Horsewill, Anna Shugai, Urmas Nagel, Toomas Rõõm, Marina Carravetta, Malcolm H. Levitt & Richard J. Whitby
Nature Chemistry, 8, (2016), 953-957
DOI: 10.1038/nchem.2563

Investigating Unusual Homonuclear Intermolecular “Through-Space” J Couplings in Organochalcogen Systems
Paula Sanz Camacho, David McKay, Daniel M. Dawson, Christin Kirst, Jonathan R. Yates, Timothy F. G. Green, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, and Sharon E. Ashbrook
Inorg. Chem. 55, (2016), 10881-10887
DOI: 10.1021/acs.inorgchem.6b01121

19F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials
Karol P. Nartowski, Diksha Malhotra, Lucy E. Hawarden, Juraj Sibik, Dinu Iuga, J. Axel Zeitler, László Fábián, Yaroslav Z. Khimyak
Angew. Chem., 128, (2016), 9050–9054
DOI: 10.1002/ange.201602936

From crystalline to amorphous calcium pyrophosphates: A solid state Nuclear Magnetic Resonance perspective
Pierre Gras, Annabelle Baker, Christèle Combes, Christian Rey, Stéphanie Sarda, Adrian J. Wright, Mark E. Smith, John V. Hanna, Christel Gervais, Danielle Laurencin, Christian Bonhomme
Acta Biomaterialia 31 (2016) 348–357
DOI: 10.1016/j.actbio.2015.10.016

New in situ solid-state NMR strategies for exploring materials formation and adsorption processes: prospects in heterogenous catalysis
Kenneth D. M. Harris
Appl Petrochem Res 2016, 6, 295-306
DOI: 10.1007/s13203-016-0152-3

Multinuclear Solid-State NMR Investigation of Hexaniobate and Hexatantalate Compounds
Gauthier J.-P. Deblonde, Cristina Coelho-Diogo, Alexandre Chagnes, Gérard Cote, Mark E. Smith, John V. Hanna, Dinu Iuga, and Christian Bonhomme
Inorganic Chemistry, 55, (2016), 5946-5956
DOI : 10.1021/acs.inorgchem.6b00345

Structure and Sodium Ion Dynamics in Sodium Strontium Silicate Investigated by Multinuclear Solid-State NMR
Kenneth K. Inglis, John P. Corley, Pierre Florian, Jordi Cabana, Ryan D. Bayliss, and Frédéric Blanc
Chemistry of Materials, 28, (2016), 3850–3861
DOI: 10.1021/acs.chemmater.6b00941

Golgi-localized STELLO proteins regulate the assembly and trafficking of cellulose synthase complexes in Arabidopsis
Yi Zhang, Nino Nikolovski, Mathias Sorieul, Tamara Vellosillo, Heather E. McFarlane, Ray Dupree, Christopher Kesten, Rene Schneider, Carlos Driemeier, Rahul Lathe, Edwin Lampugnani, Xiaolan Yu, Alexander Ivakov, Monika S. Doblin, Jenny C. Mortimer, Steven P. Brown, Staffan Persson & Paul Dupree
Nature Communications, 7, (2016), 11656
DOI: 10.1038/ncomms11656

Amyloid Hydrogen Bonding Polymorphism Evaluated by 15N{17O} REAPDOR Solid-State NMR and Ultra-High Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
J. Wei, O.N. Antzutkin, A.V. Filippov, D. Iuga, P. Y. Lam, M.P. Barrow, R. Dupree, S.P. Brown, and P. B. O’Connor
Biochemistry, 55, (2016), 2065–2068
DOI: 10.1021/acs.biochem.5b01095

2015

14N overtone transition in double rotation solid-state NMR
Haies, Ibraheem M., Jarvis, James A., Brown, Lynda J., Kuprov, Ilya, Williamson, Philip T. F. and Carravetta, Marina
Phys. Chem. Chem. Phys. 17, (2015) 23748-23753
DOI: 10.1039/C5CP03266K

Intercalation of benzoxaborolate anions in layered double hydroxides, toward hybrid formulations for benzoxaborole drugs
S. Sene, S. Begu , C. Gervais , G. Renaudin , A. Mesbah , M. E. Smith , P. H. Mutin , A. van der Lee , J.-M. Nedelec , C. Bonhomme , D. Laurencin
Chemistry of Materials, 27, (2015), 1242-1254
DOI: 10.1021/cm504181w

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
Cryst. Growth Des., 15, (2015), 5945–5954
DOI: 10.1021/acs.cgd.5b01440

Intermolecular Interactions and Protein Dynamics by Solid-State NMR Spectroscopy
J.M. Lamley, C. Öster, R.A. Stevens, J.R. Lewandowski
Angewandte Chemie International Edition, 54, (2015), 15374-15378
DOI: 10.1002/anie.201509168

Unraveling the complexity of protein backbone dynamics with combined 13C and 15N solid-state NMR relaxation measurements
Jonathan M. Lamley, Matthew J. Lougher, Hans Juergen Sass, Marco Rogowski, Stephan Grzesiek and Jozef R. Lewandowski
Phys. Chem. Chem. Phys., 17, (2015), 21997-22008
DOI: 10.1039/c5cp03484a

Combined experimental and computational NMR study of crystalline and amorphous zeolitic imidazolate frameworks
Emma F. Baxter, Thomas D. Bennett, Caroline Mellot-Draznieks, Christel Gervais, Frédéric Blanc, Anthony K. Cheetham
Phys. Chem. Chem. Phys. 17, (2015) 25191-25196
DOI: 10.1039/c5cp02552d

Measuring 19F shift anisotropies and 1H–19F dipolar interactions with ultrafast MAS NMR
Francesca Martini, Habeeba K. Miah, Dinu Iuga, Marco Geppi and Jeremy J. Titman
Journal of Magnetic Resonance 259 (2015) 102–107
DOI: 10.1016/j.jmr.2015.08.004

The contribution of solid-state NMR spectroscopy to understanding biomineralization: Atomic and molecular structure of bone
Melinda J. Duer
Journal of Magnetic Resonance 253, (2015), 98–110
DOI: 10.1016/j.jmr.2014.12.011

Structure and properties of binder gels formed in the system Mg(OH)2–SiO2–H2O for immobilisation of Magnox sludge
Sam A. Walling, Hajime Kinoshita, Susan A. Bernal, Nick C. Collier and John L. Provis
Dalton Transactions, 44, (2015), 8126-8137
DOI: 10.1039/C5DT00877H

14N overtone NMR under MAS: signal enhancement using symmetry-based sequences and novel simulation strategies
Ibraheem M. Haies, James A. Jarvis, Harry Bentley, Ivo Heinmaa, Ilya Kuprov, Philip T. F. Williamson and Marina Carravetta
Phys.Chem.Chem.Phys., 17, (2015), 6577-6587
DOI: 10.1039/c4cp03994g

Characterisation of magnesium potassium phosphate cements blended with fly ash and ground granulated blast furnace slag
Laura J. Gardner, Susan A. Bernal, Samuel A. Walling, Claire L. Corkhill, John L. Provis and Neil C. Hyatt
Cement and Concrete Science, 74, (2015), 78-87
DOI: 10.1016/j.cemconres.2015.01.015

Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
Dorothée Berthomieu, Christel Gervais, Guillaume Renaudin, Marc Reinholdt, Saad Sene, Mark E. Smith, Christian Bonhomme and Danielle Laurencin
Eur. J. Inorg. Chem. (2015), 1182–1191
DOI:10.1002/ejic.201402561

Unusual Intermolecular “Through-Space” J Couplings in P–Se Heterocycles
Paula Sanz Camacho, Kasun S. Athukorala Arachchige, Alexandra M. Z. Slawin, Timothy F. G. Green, Jonathan R. Yates, Daniel M. Dawson, J. Derek Woollins, and Sharon E. Ashbrook
J. Am. Chem. Soc., 137, (2015), 6172–6175
DOI: 10.1021/jacs.5b03353

Synthesis and characterisation of an open-cage fullerene encapsulating hydrogen fluoride
Andrea Krachmalnicoff, Richard Bounds, Salvatore Mamone, Malcolm H. Levitt, Marina Carravetta and Richard J. Whitby
Chem. Commun., 51, (2015), 4993-4996
DOR: 10.1039/C5CC00499C

Comparisons with Amyloid-β Reveal an Aspartate Residue That Stabilizes Fibrils of the Aortic Amyloid Peptide Medin
Hannah A. Davies, Jillian Madine and David A. Middleton
Journal of Biological Chemistry, 290, (2015), 7791-7803
DOI: 10.1074/jbc.M114.602177

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
Biochem, 54, (2015), 2335-2345
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 NMR, 65, (2015), 41–48
DOI: 10.1016/j.ssnmr.2015.01.001 

Computational Identification and Experimental Realisation of Lithium Vacancy Introduction into the Olivine LiMgPO4
L. Enciso-Maldonado, M. S. Dyer, M. D. Jones, M. Li, J. L. Payne, M. J. Pitcher, M. K. Omir, J. B. Claridge, F. Blanc, M. J. Rosseinsky
Chem. Mater., 27, (2015), 2074–2091
DOI: 10.1021/cm504518q

Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
Gunwoo Kim, John M. Griffin, Frédéric Blanc, Sossina M. Haile, and Clare P. Grey
J. Am. Chem. Soc., 137, (2015), 3867 - 3876
DOI: 10.1021/jacs.5b00280

Monitoring the evolution of crystallization processes by in-situ solid-state NMR spectroscopy
Kenneth D.M. Harris, Colan E. Hughes, P. Andrew Williams
Solid State NMR, 65, (2015), 107–113
DOI:10.1016/j.ssnmr.2014.11.004 

New In-Situ Solid-State NMR Techniques for Probing the Evolution of Crystallization Processes: Pre-Nucleation, Nucleation and Growth
Colan E. Hughes, P. Andrew Williams, Victoria L. Keast, Vasileios G. Charalampopoulos, Gregory R. Edwards-Gau and Kenneth D. M. Harris
Faraday Discussions 179, (2015), 115-140
DOI: 10.1039/C4FD00215F

2014

Cation substitutionin β-tricalcium phosphate investigated using multi-nuclear, solid-state NMR
Andrew T. Grigg, Martin Mee , Phillip M. Mallinson, Shirley K. Fong, Zhehong Gan, Ray Dupree, Diane Holland
Journal of Solid State Chemistry 212 (2014) 227-236
DOI: 10.1016/j.jssc.2013.10.026

A Hexameric Peptide Barrel as Building Block of Amyloid-β Protofibrils
Christofer Lendel, Morten Bjerring, Anatoly Dubnovitsky, Robert T. Kelly, Andrei Filippov, Oleg N. Antzutkin, Niels Chr. Nielsen, and Torleif Hard
Angewandte Chemie International Edition, 53, (2014), 12756 –12760
DOI: 10.1002/anie.201406357

Solid-State NMR of a Protein in a Precipitated Complex with a Full-Length Antibody
Jonathan M. Lamley, Dinu Iuga, Carl Öster, Hans-Juergen Sass, Marco Rogowski, Andres Oss, Jaan Past, Andres Reinhold, Stephan Grzesiek, Ago Samoson, and Józef R. Lewandowski
J. Am. Chem. Soc., 136, (2014), 16800–16806
DOI: 10.1021/ja5069992

A G4·K+ Hydrogel Stabilized by an Anion
Gretchen Marie 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, (2014), 12596−12599
DOI: 10.1021/ja507506c

Expression and purification of the aortic amyloid polypeptide medin
Hannah A. Davies, Mark C. Wilkinson, Robert P. Gibson, David A. Middleton,
Protein Expression and Purification, 98, (2014), 32–37
DOI: 10.1016/j.pep.2014.02.009

Characterization of Structural Disorder in γ‑Ga2O3
Helen. Y. Playford, Alex C. Hannon, Matthew G. Tucker, Daniel M. Dawson, Sharon E. Ashbrook, Reza J. Kastiban, Jeremy Sloan, and Richard I. Walton
J. Phys. Chem. C, 118, (2014), 16188−16198
DOI: 10.1021/jp5033806

Fluorine speciation as a function of composition in peralkaline and peraluminous Na2O–CaO–Al2O3–SiO2 glasses: A multinuclear NMR study
A. Baasner, B.C. Schmidt, R. Dupree, S.L. Webb
Geochim. Cosmochim. Acta, 132, (2014), 151-169
DOI: 10.1016/j.gca.2014.01.041

A 3D experiment that provides isotropic homonuclear correlations of half-integer quadrupolar nuclei
Dinu Iuga, Diane Holland, Ray Dupree
Journal of Magnetic Resonance, 246, (2014), 122–129
DOI: 10.1016/j.jmr.2014.07.003

Highly Efficient Chiral Resolution of DL-Arginine by Cocrystal Formation Followed by Recrystallization under Preferential-Enrichment Conditions
Sekai Iwama, Kazunori Kuyama, Yuko Mori, Kochunnoonny Manoj, Rajesh G. Gonnade, Katsuaki Suzuki, Colan E. Hughes, P. Andrew Williams, Kenneth D. M. Harris, Stéphane Veesler, Hiroki Takahashi, Hirohito Tsue and Rui Tamura
Chemistry - A European Journal, 20, (2014), 10343-10350
DOI: 10.1002/chem.201402446

“CLASSIC NMR”: A New In-Situ NMR Strategy for Mapping the Time-Evolution of Crystallization Processes by Combined
Liquid-State and Solid-State Measurements
Colan E. Hughes, P. Andrew Williams and Kenneth D. M. Harris
Angewandte Chemie International Edition, 53, (2014), 8939-8943
DOI:10.1002/anie.201404266

A Solid-State NMR Study of the Immobilization of α‑Chymotrypsin on Mesoporous Silica
Nicole E. Faure, Peter J. Halling, and Stephen Wimperis
Journal of Physical Chemistry C, 118, (2014), 1042−1048
DOI: 10.1021/jp4098414

Citrate bridges between mineral platelets in bone
Erika Davies, Karin H. Müller, Wai Ching Wong, Chris J. Pickard, David G. Reid, Jeremy N. Skepper and Melinda J. Duer
Proceedings of the National Academy of Sciences of the United States of America, 111, (2014), E1354-E1363
DOI: 10.1073/pnas.1315080111

Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics
Aliev, A. E., Kulke, M., Khaneja, H. S., Chudasama, V., Sheppard, T. D., Lanigan, R. M.
Proteins-Structure Function and Bioinformatics, 82, (2014), 195-215
DOI: 10.1002/prot.24350

Water Scaffolding in Collagen: Implications on Protein Dynamics as Revealed by Solid-State NMR
Aliev, A. E., Courtier-Murias, D.
Biopolymers, 101, (2014), 246-256
DOI: 10.1002/bip.22330

Concise NMR Approach for Molecular Dynamics Characterizations in Organic Solids
Aliev, A. E., Courtier-Murias
Journal of Physical Chemistry A, 117, (2014) 7855-7862
DOI: 10.1021/jp4064005

2013

Monitoring the Electrochemical Processes in the Lithium–Air Battery by Solid State NMR Spectroscopy
Michal Leskes, Amy J. Moore, Gillian R. Goward, Clare P. Grey
Journal of Physical Chemistry C, 117, 26929–26939, (2013)
DOI: 10.1021/jp410429k

Fast MAS 1H spectroscopy of 1H-diluted systems: subtilin/target recognition
Boyan B Bonev
Advances in Planar Lipid Bilayers and Liposomes, 17, 299-329, (2013)
DOI: 10.1016/B978-0-12-411516-3.00011-5

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
Journal of Physical Chemistry C, 117, 23 Pages: 12258-12265 (2013)
DOI: 10.1021/jp4041106

Measuring proton shift tensors with ultrafast MAS NMR
Habeeba K. Miah, David A. Bennett, Dinu Iuga, Jeremy J. Titman
Journal of Magnetic Resonance, 235, 1-5 (2013)
DOI: 10.1016/j.jmr.2013.07.005

A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
Gregory J. Rees, Stephen P. Day, Alberth Lari, Andrew P. Howes, Dinu Iuga, Mateusz B. Pitak, Simon J. Coles, Terry L. Threlfall, Mark E. Light, Mark E. Smith, David Quigley, John D. Wallis and John V. Hanna
CrystEngComm, 15, 8823-8839, (2013)
DOI: 10.1039/C3CE41258J

Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach
Hélène Colas, Laure Bonhomme-Coury, Cristina Coelho Diogo, Frederik Tielens, Florence Babonneau, Christel Gervais, Dominique Bazin, Danielle Laurencin, Mark E. Smith, John V. Hanna, Michel Daudon and Christian Bonhomme
CrystEngComm, 15, 8840-8847, (2013)
DOI: 10.1039/C3CE41201F

Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach
Saad Sene, Boris Bouchevreau, Charlotte Martineau, Christel Gervais, Christian Bonhomme, Philippe Gaveau, Francesco Mauri, Sylvie Bégu, P. Hubert Mutin, Mark E. Smith and Danielle Laurencin
CrystEngComm, 15, 8763-8775 (2013)
DOI: 10.1039/C3CE40981C

Application of NMR Crystallography to the Determination of the Mechanism of Charge-Balancing in Organocation-Templated AlPO STA-2
Valerie R. Seymour, Eike C. V. Eschenroeder, Maria Castro, Paul A. Wright and Sharon E. Ashbrook
Cryst.Eng.Comm., 15, 8668-8679 (2013)
DOI: 10.1039/C3CE40965A

Advances in Solid-State Relaxation Methodology for Probing Site-Specific Protein Dynamics
Józef R. Lewandowski
Acc. Chem. Res., 46, 2018-2027 (2013)
DOI: 10.1021/ar300334g

Water in the Earth's mantle: a solid-state NMR study of hydrous wadsleyite
John M. Griffin, Andrew J. Berry, Daniel J. Frost, Stephen Wimperis and Sharon E. Ashbrook
Chemical Science, 4, 1523-1538, (2013)
DOI: 10.1039/c3sc21892a

Expanding the Solid-State Landscape of L-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of ydration/Dehydration Processes
P. A. Williams, C. E. Hughes, A. B. M. Buanz, S. Gaisford and K. D. M. Harris
J. Phys. Chem. C, 117, 12258, (2013)
DOI: 10.1021/jp401547f

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

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

High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal–organic frameworks, STAM-1 and HKUST-1
Daniel M. Dawson , Lauren E. Jamieson , M. Infas H. Mohideen , Alistair C. McKinlay , Iain A. Smellie , Romain Cadou , Neil S. Keddie , Russell E.
Morris and Sharon E. Ashbrook
Phys. Chem. Chem. Phys., 15, (2013), 919-929
DOI: 10.1039/C2CP43445H

2012

 

Site-Specific Identification of an Aβ Fibril–Heparin Interaction Site by Using Solid-State NMR Spectroscopy
Jillian Madine, Maya J. Pandya, Matthew R. Hicks,Alison Rodger, Edwin A. Yates, Sheena E. Radford, David A. Middleton
Angew. Chem. Int. Ed., 51, 13140 - 13143, (2012)
DOI: 10.1002/anie.201204459

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

New Strategies for Exploring Crystallization Processes of Organic Materials
Kenneth D.M. Harris, Colan E. Hughes, Benjamin A. Palmer and François Guillaume
Transactions of the American Crystallographic Association, 43, 97 - 112, (2012)

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, J. M. Smith, R. G. Hill, G. Cibin, T. Charpentier, M. E. Smith, J. V. Hanna and R. J. Newport
J. Mater. Chem, 22, 22212, (2012)
DOI: 10.1039/c2jm33058j

Exploiting In-Situ Solid-State NMR for the Discovery of New Polymorphs during Crystallization Processes
Colan E. Hughes, P. Andrew Williams, Thomas R. Peskett and Kenneth D. M. Harris
J. Phys. Chem. Lett., 2, 3176-3181, (2012)
DOI: 10.1021/jz301252u

Identifying the intermolecular hydrogen-bonding supramolecular synthons in an indomethacin-nicotinamide cocrystal by solid-state NMR
Keisuke Maruyoshi, Dinu Iuga, Oleg Antzutkin, Amjad Alhalaweh, Sitaram 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 and Ray Dupree
Angew. Chem. Int. Ed., 51, 10289 –10292, (2012)
DOI: 10.1002/anie.201203595

Direct Detection of Discharge Products in Lithium–Oxygen Batteries by Solid-State NMR Spectroscopy
Michal Leskes, Nicholas E. Drewett, Laurence J. Hardwick, Peter G. Bruce, Gillian R. Goward and Clare P. Grey
Angew. Chem. Int. Ed., 51, 8560, (2012)
DOI: 10.1002/anie.201202183

A Multinuclear Solid-State NMR Study of Templated and Calcined Chabazite-Type GaPO-34
Mahrez Amri, Sharon E. Ashbrook, Daniel M. Dawson, John M. Griffin, Richard I. Walton, and Stephen Wimperis
J. Phys. Chem. C, 116, 15048−15057, (2012)
DOI : 10.1021/jp304868w

Double Rotation 11B NMR Applied to Polycrystalline Barium Borates
L. G. Alderman, D. Iuga, A. P. Howes, D. Holland, R. Dupree
Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B, 53 (3), 132–140 (2012)

Probing cation and vacancy ordering in the dry and hydrated yttrium substituted BaSnO3 perovskite by NMR spectroscopy and first principles calculations: implications for proton mobility.
Lucienne Buannic, Frédéric Blanc, Derek S. Middlemiss, Clare P. Grey,
J. Am. Chem. Soc., 134, 14483-14498, (2012)
DOI: 10.1021/ja304712v

Sr-87 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

Ionothermal 17O Enrichment of Oxides using Microlitre Quantities of Labelled Water
John M. Griffin, Lucy Clark, Valerie R. Seymour, David W. Aldous, Daniel M. Dawson, Dinu Iuga, Russell E. Morris, and Sharon E. Ashbrook
Chemical Science, 3 (7), 2293, (2012)
DOI: 10.1039/C2SC20155K

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, (2012)
DOI: 10.1039/c2ce06547a

Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations
Martin R. Mitchell, Diego Carnevale, Robin Orr, Karl R. Whittle, and Sharon E. Ashbrook
J. Phys. Chem. C, 116, 4273, (2012)
DOI: 10.1021/jp2105133

Thermal phase transformation in LaGaO3 and LaAlO3 perovskites: an experimental and computational solid-state NMR study
F. Blanc, D. S. Middlemiss, J. L. Palumbo, L. Buannic, I. Farnan, C. P. Grey
Solid State Nucl. Magn. Reson., 42, 87-97, (2012)
DOI: 10.1016/j.ssnmr.2012.01.003

A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO2 adsorption
John P. S. Mowat, Valerie R. Seymour, John M. Griffin, Stephen P. Thompson, Alexandra M. Z. Slawin, David Fairen-Jimenez, Tina Düren, Sharon E. Ashbrook and Paul A. Wright
Dalton Transactions, 41, 3937, (2012)
DOI: 10.1039/C1DT11729G

Applications of High-Resolution 1H Solid-State NMR
Steven P. Brown
Solid State Nucl. Magn. Reson., 41, 1, (2012)
DOI: 10.1016/j.ssnmr.2011.11.006

 

2011

Identifying Guanosine Self Assembly at Natural Isotopic Abundance by High-Resolution 1H and 13C Solid-State NMR Spectroscopy
A. L. Webber, S. Masiero, S. Pieraccini, J. C. Burley, A. S. Tatton, D. Iuga, T. N. Pham, G. P. Spada, and S. P. Brown
J. Am. Chem. Soc, 133. 19777, (2011)
DOI: 10.1021/ja206516u

High-Resolution Solid-State 2H NMR Spectroscopy of Polymorphs of Glycine
Abil E. Aliev, Sam E. Mann, Aisha S. Rahman, Paul F. McMillan, Furio Corà, Dinu Iuga, Colan E. Hughes, and Kenneth D. M. Harris
J. Phys. Chem. A, 115 (44), 12201-12211, (2011)
DOI: 10.1021/jp207592u

Defects in doped LaGaO3 anionic conductors: linking NMR spectral features, local environments and defect thermodynamics
F. Blanc, D. S. Middlemiss, Z. Gan, C. P. Grey
J. Am. Chem. Soc, 133, 17662-17672, (2011)
DOI: 10.1021/ja2053557  

Observation of “hidden” magnesium: First-principles calculations and 25Mg solid-state NMR of enstatite
John M. Griffin, Andrew J. Berry, Sharon E. Ashbrook
Solid State Nucl. Magn. Reson., 40, 91-99, (2011)
DOI: 10.1016/j.ssnmr.2011.08.004

Insights into new calcium phosphosilicate xerogels using an advanced characterization methodology
A. Li, D. Wang, J. Xiang, R. J. Newport, M. X. Reinholdt, P. H. Mutin, D. Vantelon, C. Bonhomme, M. E. Smith, D. Laurencin, D. Qiu
J Non-Cryst. Solids, 357, 3548-3555, (2011)
DOI: 10.1016/j.jnoncrysol.2011.07.003

Synthesis and Characterization of Crystalline Structures Based on Phenylboronate Ligands Bound to Alkaline Earth Cations
Marc Reinholdt, Jonas Croissant, Lidia Di Carlo, Dominique Granier, Philippe Gaveau, Sylvie Begu, Jean-Marie Devoisselle, P. Hubert Mutin, Mark E. Smith, Christian Bonhomme, Christel Gervais, Arie van der Lee and Danielle Laurencin
Inorg. Chem., 50, 7802–7810, (2011)
DOI: 10.1021/ic200961a

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 (8), 3463–3471, (2011)
DOI: 10.1021/cg200277a

Boron environments in Pyrex glass — a high resolution, Double-Rotation NMR and thermodynamic modelling study
A. P. Howes, N. M. Vedishcheva, A. Samoson, J. V. Hanna, M. E. Smith, D. Holland and R. Dupree
Phys. Chem. Chem. Phy., 13, 11919–11928, (2011)
DOI: 10.1039/c1cp20771g

Natural-Abundance Solid-State 2H NMR Spectroscopy at High Magnetic Field
A.E. Aliev, S.E. Mann, D. Iuga, C.E. Hughes, K.D. M. Harris
J. Phys. Chem. A, 115, 5568, (2011)
DOI: 10.1021/jp202810k

Double-quantum homonuclear correlations of spin I = 5/2 nuclei
Dinu Iuga
J. Magn. Reson., 208, 225–234, (2011)
DOI: 10.1016/j.jmr.2010.11.007

93Nb NMR and DFT Investigation of the Polymorphs of NaNbO3
Karen E. Johnston, John M. Griffin, Richard I. Walton, Daniel M. Dawson, Philip Lightfoot and Sharon E. Ashbrook
Phys. Chem. Chem. Phys., 13, 7565, (2011)
DOI: 10.1039/C1CP20258H