2023

Investigations of the ADOR Process Using Solid-State NMR Spectroscopy
Cameron M. Rice, Olivia J. Dovernor, Russell E. Morris, and Sharon E. Ashbrook
Crystal Growth and Design 2023, 12 8991–9000
DOI: 10.1021/acs.cgd.3c01037Link opens in a new window

Probing fluconazole deposition inside mesoporous silica using solid-state NMR spectroscopy: Crystallization of a confined metastable form and phase transformations under storage conditions
Maciej Nowak, Aleksandra J. Dyba, Anna M. Gołkowska, Aleksandra Nieckarz, Karolina Krajewska, Katarzyna Malec, Dinu Iuga, Bożena Karolewicz, Yaroslav Z. Khimyak, Karol P. Nartowski
International Journal of Pharmaceutics 2023, 645 123403
DOI: 10.1016/j.ijpharm.2023.123403Link opens in a new window

Modulation of Uptake and Reactivity of Nitrogen Dioxide in Metal-Organic Framework Materials
Zi Wang, Alena M. Sheveleva, Daniel Lee, Yinlin Chen, Dinu Iuga, W. Trent Franks, Yujie Ma, Jiangnan Li, Lei Li, Yongqiang Cheng, Luke L. Daemen, Sarah J. Days, Anibal J. Ramirez-Cuesta, Bing Han, Dr. Alexander S. Eggeman, Eric J. L. McInnes, Floriana Tuna, Sihai Yang, Martin Schröder
Angewandte Chemie 2023, 62 e202302602
DOI: 10.1002/anie.202302602Link opens in a new window

On the Origin of the Non-Arrhenius Na-ion Conductivity in Na₃OBr
Brigita Darminto, Gregory J. Rees, John Cattermull, Kenjiro Hashi, Maria Diaz-Lopez, Naoaki Kuwata, Stephen J. Turrell, Emily Milan, Yvonne Chart, Camilla Di Mino, Hyeon Jeong Lee, Andrew L. Goodwin, Mauro Pastar
Angewandte Chemie 2023, 62 e202314444
DOI: 10.1002/anie.202314444Link opens in a new window

Carbon Vacancies Steer the Activity in Dual Ni Carbon Nitride Photocatalysis
Miriam Marchi, Edoardo Raciti, Sai Manoj Gali, Federica Piccirilli, Hendrik Vondracek, Arianna Actis, Enrico Salvadori, Cristian Rosso, Alejandro Criado, Carmine D'Agostino, Luke Forster, Daniel Lee, Alexandre C. Foucher, Rajeev Kumar Rai, David Beljonne, Eric A. Stach, Mario Chiesa, Roberto Lazzaroni, Giacomo Filippini, Maurizio Prato, Michele Melchionna, Paolo Fornasiero
Advanced Science 2023, 10 2303781
DOI: 10.1002/advs.202303781Link opens in a new window

Polymorphic Solid Solutions in Molecular Crystals: Tips, Tricks, and Switches
Adam Hill, Weronika Kras, Fragkoulis Theodosiou, Monika Wanat, Daniel Lee, and Aurora J. Cruz-Cabeza
Journal of the American Chemical Society 2023, 145 20562-20577
DOI: 10.1021/jacs.3c07105Link opens in a new window

Unraveling the Complex Solid-State Phase Transition Behavior of 1-Iodoadamantane, a Material for Which Ostensibly Identical Crystals Undergo Different Transformation Pathways
Okba Al Rahal, Benson M. Kariuki, Colan E. Hughes, P. Andrew Williams, Xiaoyan Xu, Simon Gaisford, Dinu Iuga, and Kenneth D. M. Harris
Crystal Growth and Design 2023, 5 3820-3833
DOI: 10.1021/acs.cgd.3c00223Link opens in a new window

Ectopic callose deposition into woody biomass modulates the nano-architecture of macrofibrils
Matthieu Bourdon, Jan J. Lyczakowski, Rosalie Cresswell, Sam Amsbury, Francisco Vilaplana, Marie-Joo Le Guen, Nadège Follain, Raymond Wightman, Chang Su, Fulgencio Alatorre-Cobos, Maximilian Ritter, Aleksandra Liszka, Oliver M. Terrett, Shri Ram Yadav, Anne Vatén, Kaisa Nieminen, Gugan Eswaran, Juan Alonso-Serra, Karin H. Müller, Dinu Iuga, Pal Csaba Miskolczi, Lothar Kalmbach, Sofia Otero, Ari Pekka Mähönen, Rishikesh Bhalerao, Vincent Bulone, Shawn D. Mansfield, Stefan Hill, Ingo Burgert, Johnny Beaugrand, Yoselin Benitez-Alfonso, Ray Dupree, Paul Dupree and Ykä Helariutta
Nature Plants 2023, 9 1530–1546
DOI: 10.1038/s41477-023-01459-0Link opens in a new window

Conformational Disorder in a Hybrid 2D Perovskite with a Long Aliphatic Chain under Pressure
Yulia Lekina, David G. Bradley, Yonghao Xiao, Adisak Thanetchaiyakup, Xin Zhao, Jagjit Kaur, Sudip Chakraborty, Han Sen Soo, John V. Hanna, and Ze Xiang Shen
J. Phys. Chem. C 2023, 127, 16496–16507
DOI: 10.1021/acs.jpcc.3c02154Link opens in a new window

Suppressed phase segregation for triple-junction perovskite solar cells
Zaiwei Wang, Lewei Zeng, Tong Zhu, Hao Chen, Bin Chen, Dominik J. Kubicki, Adam Balvanz, Chongwen Li, Aidan Maxwell, Esma Ugur, Roberto dos Reis, Matthew Cheng, Guang Yang, Biwas Subedi, Deying Luo, Juntao Hu, Junke Wang, Sam Teale, Suhas Mahesh, Sasa Wang, Shuangyan Hu, Eui Dae Jung, Mingyang Wei, So Min Park, Luke Grater, Erkan Aydin, Zhaoning Song, Nikolas J. Podraza, Zheng-Hong Lu, Jinsong Huang, Vinayak P. Dravid, Stefaan De Wolf, Yanfa Yan, Michael Grätzel, Merx G. Kanatzidis and Edward H. Sargent
Nature 2023, 618, 74-78
DOI: 10.1038/s41586-023-06006-7Link opens in a new window

Nuclear spin diffusion under fast magic-angle spinning in solid-state NMR
Ben P. Tatman, W. Trent Franks, Steven P. Brown and Józef R. Lewandowski
J. Chem. Phys. 2023, 158, 184201
DOI: 10.1063/5.0142201Link opens in a new window

Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D
Federica Bravetti, Lukas Tapmeyer, Kathrin Skorodumov, Edith Alig, Stefan Habermehl, Robert Huhn, Simone Bordignon, Angelo Gallo, Carlo Nervi, Michele R. Chierotti and Martin U. Schmidt
IUCrJ 2023, 10, 448-463
DOI: 10.1107/S2052252523004281Link opens in a new window

Lipophilicity Modulations by Fluorination Correlate with Membrane Partitioning
Zhong Wang, Hannah R. Felstead, Robert I. Troup, Bruno Linclau, Philip T. F. Williamson
Angew. Chem. 2023, 62, e202301077
DOI: 10.1002/anie.202301077Link opens in a new window

Disorder and Oxide Ion Diffusion Mechanism in La_1.54Sr_0.46Ga₃O_7.27 Melilite from Nuclear Magnetic Resonance
Lucia Corti, Dinu Iuga, John B. Claridge, Matthew J. Rosseinsky, and Frédéric Blanc
J. Am. Chem. Soc. 2023, 145, 21817-21831
DOI: 10.1021/jacs.3c04821Link opens in a new window

Exploring cation distribution in ion-exchanged Al,Ga-containing metal–organic frameworks using ¹⁷O NMR spectroscopy
Zachary H. Davis, Russell E. Morris and Sharon E. Ashbrook
Phys. Chem. Chem. Phys. 2023, 25, 20267-20280
DOI: 10.1039/D3CP03071GLink opens in a new window

Discovering the Solid-State Secrets of Lorlatinib by NMR Crystallography: To Hydrogen Bond or not to Hydrogen Bond
Zainab Rehman, W. Trent Franks, Bao Nguyen, Heather Frericks Schmidt, Garry Scrivens, Steven P. Brown
J. Pharm. Sci. 2023, 112, 1915-1928
DOI: 10.1016/j.xphs.2023.02.022Link opens in a new window

Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li₃AlS₃ and Li_4.3AlS_3.3Cl_0.7 via ^6,7Li Solid-State Nuclear Magnetic Resonance Spectroscopy
Benjamin B. Duff, Stuart J. Elliott, Jacinthe Gamon, Luke M. Daniels, Matthew J. Rosseinsky, and Frédéric Blanc
Chem. Mater. 2023, 35, 27-40
DOI: 10.1021/acs.chemmater.2c02101Link opens in a new window

Elucidating the Origins of High Preferential Crystal Orientation in Quasi-2D Perovskite Solar Cells
Lukas E. Lehner, Stepan Demchyshyn, Kilian Frank, Alexey Minenkov, Dominik J. Kubicki, He Sun, Bekele Hailegnaw, Christoph Putz, Felix Mayr, Munise Cobet, Günter Hesser, Wolfgang Schöfberger, Niyazi Serdar Sariciftci, Markus Clark Scharber, Bert Nickel, Martin Kaltenbrunner
Adv. Mater. 2023, 35, 2208061
DOI: 10.1002/adma.202208061Link opens in a new window

Recent progress in solid-state NMR of spin-1/2 low-gamma nuclei applied to inorganic materials
Mark E. Smith
Phys. Chem. Chem. Phys. 2023, 25, 26
DOI: 10.1039/D2CP03663KLink opens in a new window

Exploring the Potential of Multinuclear Solid-state ¹H, ¹³C, and ³⁵Cl Magnetic Resonance To Characterize Static and Dynamic Disorder in Pharmaceutical Hydrochlorides
Patrick M. J. Szell, Zainab Rehman, Ben P. Tatman, Leslie P. Hughes, Helen Blade, Steven P. Brown
ChemPhysChem 2023, 24, e202200558
DOI: 10.1002/cphc.202200558Link opens in a new window

2022

Revealing carbon capture chemistry with 17-oxygen NMR spectroscopy
Astrid H. Berge, Suzi M. Pugh, Marion I. M. Short, Chanjot Kaur, Ziheng Lu, Jung-Hoon Lee, Chris J. Pickard, Abdelhamid Sayari & Alexander C. Forse
Nature Communications, 2022, 13, 7763
DOI: 10.1038/s41467-022-35254-wLink opens in a new window

Bimetallic Aluminum- and Niobium-Doped MCM-41 for Efficient Conversion of Biomass-Derived 2-Methyltetrahydrofuran to Pentadienes
Mengtian Fan, Shaojun Xu, Bing An, Alena M. Sheveleva, Alexander Betts, Joseph Hurd, Zhaodong Zhu, Meng He, Dinu Iuga, Longfei Lin, Xinchen Kang, Christopher M. A. Parlett, Floriana Tuna, Eric J. L. McInnes, Luke L. Keenan, Daniel Lee, Martin P. Attfield, Sihai Yang
Angew. Chem. 2022, 61, e202212164
DOI: 10.1002/anie.202212164Link opens in a new window

A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations
reveals the structure of a new polymorph of L-tyrosine
Christopher J. H. Smalley, Harriet E. Hoskyns, Colan E. Hughes, Duncan N. Johnstone, Tom Willhammar, Mark T. Young, Christopher J. Pickard, Andrew J. Logsdail, Paul A. Midgley and Kenneth D. M. Harris
Chem. Sci. 2022, 13, 5277-5288
DOI: 10.1039/d1sc06467cLink opens in a new window

NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data
Kenneth D. M. Harris
Crystals 2022, 12, 1277
DOI: 10.3390/cryst12091277Link opens in a new window

Optimisation of ¹H PMLG homonuclear decoupling at 60 kHz MAS to enable ¹⁵N–¹H through-bond heteronuclear correlation solid-state NMR spectroscopy
Jacqueline Tognetti, W. Trent Franks, Józef R. Lewandowski and Steven P. Brown
Phys. Chem. Chem. Phys., 2022, 24, 20258–20273
DOI: 10.1039/d2cp01041kLink opens in a new window

Combining X-ray and NMR Crystallography to Explore the Crystallographic Disorder in Salbutamol Oxalate
Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft, Leslie P. Hughes, Steven P. Brown, and Chick C. Wilson
Cryst. Growth Des. 2022, 22, 4696–4707
DOI: 10.1021/acs.cgd.1c01093Link opens in a new window

Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT‑D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion
Christopher J. H. Smalley, Andrew J. Logsdail, Colan E. Hughes, Dinu Iuga, Mark T. Young, and Kenneth D. M. Harris
Cryst. Growth Des. 2022, 22, 524-534
DOI: 10.1021/acs.cgd.1c01114Link opens in a new window

Molecular and cellular insight into Escherichia coli SslE and its role during biofilm maturation
Paula M Corsini, Sunjun Wang, Saima Rehman, Katherine Fenn, Amin Sagar, Slobodan Sirovica, Leanne Cleaver, Charlotte JC Edwards-Gayle, Giulia Mastroianni, Ben Dorgan, Lee M Sewell, Steven Lynham, Dinu Iuga, W Trent Franks, James Jarvis, Guy H Carpenter, Michael Curtis, Pau Bernadó, Vidya C Darbari, James A Garnett
NPJ Biofilms Microbiomes 8, 9 (2022).
DOI: 10.1038/s41522-022-00272-5Link opens in a new window

A structural investigation of organic battery anode materials by NMR crystallography
Tommy Whewell, Valerie R. Seymour, Kieran Griffiths, Nathan R. Halcovitch, Aamod V. Desai, Russell E. Morris, A. Robert Armstrong, John M. Griffin
Magn Reson Chem.2022;60:489–503
DOI: 10.1002/mrc.5249Link opens in a new window

Efficient Photocatalytic Reduction of CO₂ Catalyzed by the Metal–Organic Framework MFM-300(Ga)
Tian Luo, Zi Wang, Xue Han, Yinlin Chen, Dinu Iuga, Daniel Lee, Bing An, Shaojun Xu, Xinchen Kang, Floriana Tuna,Eric J. L. McInnes, Lewis Hughes, Ben F. Spencer, Martin Schröder & Sihai Yang
CCS Chem.2022, 4, 2560–2569
DOI: 10.31635/ccschem.022.202201931Link opens in a new window

Synthesis and structural characterisation of solid titanium (IV) phosphate materials by means of X-ray absorption and NMR spectroscopy
Daniela Rusanova-Naydenova, Mylène Trublet, Wantana Klysubun, Chanakan Cholsuk, Dinu Iuga, Ray Dupree, Oleg N Antzutkin, Ingmar Persson
Dalton Trans., 2022, 51, 8192-8207
DOI: 10.1039/D2DT00902ALink opens in a new window

Characterization of an Aged Alkali-Activated Slag Roof Tile After 30 Years of Exposure to Northern Scandinavia Weather
T. Luukkonen, J. Yliniemi, B. Walkley, D. Geddes, B. E. Griffith, J. V. Hanna, J. L. Provis, P. Kinnunen, M.Illikainen
RSC Advances 2022, 12, 25822-25832
DOI: 10.1039/D2RA04456KLink opens in a new window

Origin of the Temperature Dependence of ¹³C pNMR Shifts for Copper Paddlewheel MOFs
Zhipeng Ke, Daniel Dawson, Sharon E. Ashbrook, Michael Buhl
Chemical Science 2022, 13, 2674-2685
DOI: 10.1039/D1SC07138FLink opens in a new window

Eudicot primary cell wall glucomannan is related in synthesis, structure and function to xyloglucan
Li Yu, Yoshihisa Yoshimi, Rosalie Cresswell, Raymond Wightman, Jan J Lyczakowski, Louis FL Wilson, Konan Ishida, Katherine Stott, Xiaolan Yu, Stephan Charalambous, Joel Wurman-Rodrich, Ray Dupree, Oliver M Terrett, Steven P Brown, Henry Temple, Kristian BRM Krogh, Paul Dupree
The Plant Cell 2022, 34, 4600-4622
DOI: 10.1093/plcell/koac238Link opens in a new window

Elucidation of the Structural and Optical Properties of Metal Cation (Na⁺, K⁺, and Bi³⁺) Incorporated Cs₂AgInCl₆ Double Perovskite Nanocrystals.
P. Vashishtha, B. E. Griffith, Y. Fang, A. Jaiswal, G. V. Nutan, A. P. Bartók, T. J. White, J. V. Hanna
Journal of Materials Chemistry 2022, A10, 3562-3578
DOI: 10.1039/d1ta08263aLink opens in a new window

2021

Structure determination of multicomponent crystalline phases of (S)-ibuprofen and l-proline from powder X-ray diffraction data, augmented by complementary experimental and computational techniques.
O. Al Rahal, P. A. Williams, C. E. Hughes, B. M. Kariuki, K. D. M. Harris
Crystal Growth & Design, 2021, 21, 2498–2507.
DOI: 10.1021/acs.cgd.1c00160

Exploiting in-situ NMR to monitor the formation of a metal-organic framework.
C. L. Jones, C. E. Hughes, H. H.-M. Yeung, A. Paul, K. D. M. Harris, T. L. Easun
Chemical Science, 2021, 12, 1486–1494.
DOI: 10.1039/D0SC04892E

Recent progress in solid-state nuclear magnetic resonance of half-integer spin low-gamma quadrupolar nuclei applied to inorganic materials
M. E. Smith
Magnetic Resonance in Chemistry. 59, 864–907 (2021)
DOI: 10.1002/mrc.5116

Labeling and Probing the Silica Surface Using Mechanochemistry and ¹⁷O NMR Spectroscopy
C.H. Chen, F. Mentink-Vigier, J. Trebosc, I. Goldberga, P. Gaveau, E. Thomassot, D. Iuga, M.E. Smith, K. Z. Chen, Z.H. Gan, N. Fabregue, T.X. Metro, B. Alonso, D. Laurencin
Chem. - Eur. J. 27, 12574–12588 (2021)
DOI: 10.1002/chem.202101421

Li4.3AlS3.3Cl0.7: A Sulfide–Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity
Jacinthe Gamon, Matthew S. Dyer, Benjamin B. Duff, Andrij Vasylenko, Luke M. Daniels, Marco Zanella, Michael W. Gaultois, Frédéric Blanc, John B. Claridge, and Matthew J. Rosseinsky
Chemistry of Materials. 33, 8733–8744 (2021)
DOI: 10.1021/acs.chemmater.1c02751

Solid-state nuclear magnetic resonance study of polymorphism in tris(8-hydroxyquinolinate)aluminium
Callum Cross, Luca Cervini, Nathan R. Halcovitch, John M. Griffin
Magnetic Resonance in Chemistry. 59, 1024–1037 (2021)
DOI:10.1002/mrc.5147

The Thermal Dehydrofluorination of GaPO-34 Revealed by NMR Crystallography.
D. M. Dawson, L. E. Macfarlane, M. Amri, R. I. Walton and S. E. Ashbrook.
J. Phys. Chem. C 125, 2537–2545 (2021)
DOI:10.1021/acs.jpcc.0c1087

A novel multinuclear solid-state NMR approach for the characterization of kidney stones
César Leroy, Laure Bonhomme-Coury, Christel Gervais, Frederik Tielens, Florence Babonneau, Michel Daudon, Dominique Bazin, Emmanuel Letavernier, Danielle Laurencin, Dinu Iuga, John V. Hanna, Mark E. Smith, and Christian Bonhomme
Magn. Reson., 2, 653–671, 2021
DOI: 10.5194/10.5194/mr-2-653-2021

A ⁴³Ca nuclear magnetic resonance perspective onoctacalcium phosphate and its hybrid derivatives
Danielle Laurencin, Yang Li, Melinda J. Duer, Dinu Iuga, Christel Gervais, Christian Bonhomme
Magn Reson Chem. 2021;59:1048-1061
DOI: 10.1002/mrc.5149

Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM).
Tomaz Pawlak, Issac Sugden, Grzegorz Bujacz, Dinu Iuga, Steven P Brown, Marek J Potrzebowski
Cryst. Growth Des. 2021, 21, 3328–3343
DOI: 10.1021/acs.cgd.1c00123

³⁵Cl–¹H Heteronuclear correlation magic-angle spinning nuclear magnetic resonance experiments for probing pharmaceutical salts
Iuga, D., Corlett, E. K. & Brown, S. P.
Magn Reson Chem 2021, 59, 1089-1100
DOI: https://doi.org/10.1002/mrc.5188

Atomically Dispersed Copper Sites in a Metal−Organic Framework for Reduction of Nitrogen Dioxide
Yujie Ma, Xue Han, Shaojun Xu, Zi Wang, Weiyao Li, Ivan da Silva, Sarayute Chansai, Daniel Lee,* Yichao Zou, Marek Nikiel, Pascal Manuel, Alena M. Sheveleva, Floriana Tuna, Eric J. L. McInnes, Yongqiang Cheng, Svemir Rudic,́Anibal J. Ramirez-Cuesta, Sarah J. Haigh, Christopher Hardacre, Martin Schröder, and Sihai Yang
J. Am. Chem. Soc. 2021, 143, 10977-10985
DOI: 10.1021/jacs.1c03036

Drug–Polymer Interactions in Acetaminophen/Hydroxypropylmethylcellulose Acetyl Succinate Amorphous Solid Dispersions Revealed by Multidimensional Multinuclear Solid-State NMR Spectroscopy
Andrea Pugliese, Michael Toresco, Daniel McNamara, Dinu Iuga, Anuji Abraham, Michael Tobyn, Lucy E. Hawarden, and Frédéric Blanc
[co-authors from Bristol Myers Squibb]
Mol. Pharm. 2021, 18, 3519 - 3531
DOI: 10.1021/acs.molpharmaceut.1c00427

Dynamics in Flexible Pillar[n]arenes Probed by Solid-State NMR
Ashlea R. Hughes, Ming Liu, Subhradip Paul, Andrew I. Cooper, and Frédéric Blanc
J. Phys. Chem. C, 2021, 125, 13370 - 13381
DOI: 10.1021/acs.jpcc.1c02046

Characterization of and Structural Insight into Struvite-K, MgKPO4·6H2O, an Analogue of Struvite
Laura J Gardner, Samuel A Walling, Sebastian M Lawson, Shikuan Sun, Susan A Bernal, Claire L Corkhill, John L Provis, David C Apperley, Dinu Iuga, John V Hanna, Neil C Hyatt
Inorganic Chemistry, 2021, 60, 195 - 205
DOI: 10.1021/acs.inorgchem.0c02802

Chemoenzymatic synthesis of fluorinated cellodextrins identifies a new allomorph for cellulose-like materials
Peterson de Andrade, Juan C. Muñoz-García, Giulia Pergolizzi, Valeria Gabrielli, Sergey A. Nepogodiev, Dinu Iuga, László Fábián, Rinat Nigmatullin, Marcus A. Johns, Robert Harniman, Stephen J. Eichhorn, Jesús Angulo, Yaroslav Z Khimyak, Robert A. Field
Chem. Eur. J. 2021, 27, 1374-1382
DOI:10.1002/chem.202003604

2020

Long-Term Solar Energy Storage under Ambient Conditions in a MOF-Based Solid−Solid Phase-Change Material
Kieran Griffiths, Nathan R. Halcovitch, John M. Griffin
Chemistry of Materials, 2020, 32, 9925-9936
DOI: 10.1021/acs.chemmater.0c02708

Revealing Intermolecular Hydrogen Bonding Structure and Dynamics in a Deep Eutectic Pharmaceutical by Magic-Angle Spinning NMR Spectroscopy
Mann, S. K., Pham, T. N., McQueen, L. L., Lewandowski, J. R., & Brown, S. P
Mol. Pharm. 2020, 17, 622–631
DOI: 10.1021/acs.molpharmaceut.9b01075

Simultaneous MQMAS NMR Experiments for Two Half-Integer Quadrupolar Nuclei
Samuel J.Page, Angelo Gallo, Steven P.Brown, Józef R.Lewandowski, John V.Hanna, W. Trent Franks
J. Magn. Reson., 2020, 320, 106831
DOI: 10.1016/j.jmr.2020.106831

Toward a Structural Model for the Aluminum Tellurite Glass System
Emma Barney, Nattapol Laorodphan, Faizani Mohd-Noor, Diane Holland, Tom Kemp, Dinu Iuga, Ray Dupree
J. Phys. Chem. C, 2020, 124, 20516-20529
DOI: 10.1021/acs.jpcc.0c04342

Structural heterogeneities in starch hydrogels
Todor T Koev, Juan C Muñoz-García, Dinu Iuga, Yaroslav Z Khimyak, Frederick J Warren
Carbohydrate polymers, 2020, 249, 116834
DOI: 10.1016/j.carbpol.2020.116834

¹⁷O NMR spectroscopy as a tool to study hydrogen bonding of cholesterol in lipid bilayers
Lucy J. Rowlands, Adam Marks, John M Sanderson and Robert V. Law
Chem. Communi. 2020, 56, 14499-14502
DOI:DOI: 10.1039/d0cc05466f

Synthesis and Polymorphism of Mixed Aluminium-Gallium Oxide
D. S. Cook, J. E. Hooper, D. M. Dawson, J. M. Fisher, D. Thompsett, S. E. Ashbrook and Richard I. Walton
[co-authors from Johnson Matthey]
Inorg. Chem. 2020, 59, 3805–3816
DOI:10.1021/acs.inorgchem.9b03459

Following the unusual breathing behaviour of ¹⁷O-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography
C. M. Rice, Z. H. Davis, D. McKay, G. P. M. Bignami, R. G. Chitac, D. M. Dawson, R. E. Morris and S. E. Ashbrook
Phys. Chem. Chem. Phys., 2020, 22, 14514-14526
DOI:10.1039/D0CP02731F

Application of NMR Crystallography to Highly Disordered Templated Materials: Extensive Local Structural Disorder in the Gallophosphate GaPO-34A
S. E. Ashbrook, D. M. Dawson, Z. Gan, J. E. Hooper, I. Hung, L. E. Macfarlane, D. McKay, L. K. McLeod and R. I. Walton.
Inorg. Chem. 2020, 59, 11616–11626.
DOI:10.1021/acs.inorgchem.0c01450

Improved Understanding of Atomic Ordering in Y₄Si_xAl_2-xO_9-xN_x Materials Using a Combined Solid-State NMR and Computational Approach
V. R. Seymour, J. M. Griffin, B. E. Griffith, S. J. Page, D. Iuga, J. V. Hanna, and M. E. Smith
J. Phys. Chem. C. 2020, 124, 43, 23976–23987.
DOI:10.1021/acs.jpcc.0c07281

Physicochemical surface-structure studies of highly active zirconocene polymerisation catalysts on solid polymethylaluminoxane activating supports
Alexander F. R. Kilpatrick, Nicholas H. Ress, Zoe R. Turner, Jean-Charles Buffet and Dermot O'Hare
Mater. Chem. Frontiers 2020, 4, 3226-3233.
DOI:10.1039/D0QM00482K

First-cycle voltage hysteresis in Li-rich 3d cathodes associated with molecular O₂ trapped in the bulk
Robert A. House, Gregory J. Rees, Miguel A. Pérez-Osorio, John-Joseph Marie, Edouard Boivin, Alex W. Robertson, Abhishek Nag, Mirian Garcia-Fernandez, Ke-Jin Zhou & Peter G. Bruce
Nature Energy 2020, 5, 777 - 785.
DOI: 10.1038/s41560-020-00697-2

¹⁴N–¹H HMQC solid-state NMR as a powerful tool to study amorphous formulations – an exemplary study of paclitaxel loaded polymer micelles
Marvin Grüne, Robert Luxenhofer, Dinu Iuga, Steven P Brown, Ann-Christin Poppler
Mater. Chem. B, 2020, 8, 6827-6836
DOI: 10.1039/d0tb00614a

Measuring multiple ¹⁷O–¹³C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach
Gregory J Rees, Stephen P Day, Kristian E Barnsley, Dinu Iuga, Jonathan R Yates, John D Wallis, John V Hanna
Phys. Chem. Chem. Phys., 2020, 22, 3400-3413
DOI: 10.1039/C9CP03977E

Evolution of structure in the incommensurate modulated LaNb_1-xW_xO_4+x/2 (x = 0.04–0.16) oxide ion conductors
C. Li, S. S. Pramana, R. D. Bayliss, C. P. Grey, F. Blanc, S. J. Skinner
Chem. Mater., 2020, 32, 2292-2303
DOI: 10.1021/acs.chemmater.9b04255

Natural fluorapatite dissolution kinetics and Mn2+ and Cr3+ metal removal T from sulfate fluids at 35 °C
V. Vandeginste, C. Cowan, R. L. Gomes, T. Hassan and J. J. Titman
J. Hazardous Mater., 2020, 389, 122150
DOI: 10.1016/j.jhazmat.2020.122150

2019

Quantifying Microsecond Exchange in Large Protein Complexes with Accelerated Relaxation Dispersion Experiments in the Solid State
Carl Öster, Simone Kosol, and Józef R. Lewandowski
Sci Rep. 2019; 9: 11082
DOI: 10.1038/s41598-019-47507-8Link opens in a new window

Polymorphism of l-Tryptophan
Al Rahal, Okba; Hughes, Golan E.; Williams, P. Andrew; Logsdail, Andrew J.; Diskin-Posner, Yael; Harris, Kenneth D. M.
Angew.Chem.Int.Ed.2019,58,18788–18792
DOI: 10.1002/anie.201908247Link opens in a new window

Computationally Guided Discovery of the Sulfide Li₃AlS₃ in the Li−Al−S Phase Field: Structure and Lithium Conductivity
Jacinthe Gamon, Benjamin B. Duff, Matthew S. Dyer, Christopher Collins, Luke M. Daniels, T. Wesley Surta, Paul M. Sharp, Michael W. Gaultois, Frédéric Blanc, John Bleddyn Claridge, and Matthew J. Rosseinsky
Chem. Mater. 2019, 31, 9699−9714
DOI:10.1021/acs.chemmater.9b03230Link opens in a new window

Distinguishing between Structural Models of beta '-Sialons Using a Combined Solid-State NMR, Powder XRD, and Computational Approach
Seymour, V. R.; Smith, M. E.
J. Phys. Chem. A 2019, 123, 9729−9736
DOI: 10.1021/acs.jpca.9b06729Link opens in a new window

Molecular architecture of softwood revealed by solid-state NMR
Oliver M. Terrett, Jan J. Lyczakowski, Li Yu, Dinu Iuga, W. Trent Franks, Steven P. Brown, Ray Dupree and Paul Dupree
Nature Comm, 2019, 10, 4978
DOI: 10.1038/s41467-019-12979-9Link opens in a new window 

Fast room temperature lability of aluminosilicate zeolites
Christopher J. Heard , Lukas Grajciar , Cameron M. Rice,Suzi M. Pugh, Petr Nachtigall, Sharon E. Ashbrook & Russell E. Morris
Nature Comm, 2019, 10, 4690
DOI: 10.1038/s41467-019-12752-yLink opens in a new window

Identifying the components of the solid–electrolyte interphase in Li-ion batteries
Luning Wang, Anjali Menakath, Fudong Han, Yi Wang, Peter Y Zavalij, Karen J Gaskell, Oleg Borodin, Dinu Iuga, Steven P Brown, Chunsheng Wang, Kang Xu, Bryan W Eichhorn
Nature Chemistry, 2019, 11, 789-796
DOI: 10.1038/s41557-019-0304-zLink opens in a new window

Natural abundance solid-state ³³S NMR study of NbS3: applications for battery conversion electrodes
David M. Halat, Sylvia Britto, Kent J. Griffith, Erlendur Jo´nsson and Clare P. Grey
Chem. Commun., 2019, 55, 12687
DOI: 10.1039/c9cc06059fLink opens in a new window

N-14 overtone NMR under MAS: Signal enhancement using cross polarization methods
Concistre, Maria; Kuprov, Ilya; Haies, Ibraheem M.; Williamson, Philip T.; Carravetta, Marina;
Journal of Magnetic Resonance 298 (2019) 1–5
DOI: 10.1016/j.jmr.2018.10.017Link opens in a new window

Sensitivity improvement in 5QMAS NMR experiments using FAM-N pulses
Nasima Kanwal, Henri Colaux, Daniel M. Dawson, Yusuke Nishiyama and Sharon E. Ashbrook
[co-author from JEOL]
Solid State Nuclear Magnetic Resonance, 2019, 100, 1
DOI: 10.1016/j.ssnmr.2019.03.002Link opens in a new window

High molecular weight mixed-linkage glucan as a mechanical and hydration modulator of bacterial cellulose: characterisation by advanced NMR spectroscopy
Juan C Muñoz-Garcia, Kendall R Corbin, Haider Hussain, Valeria Gabrielli, Todor Koev, Dinu Iuga, Andrew N Round, Deirdre Mikkelsen, Patrick A Gunning, Frederick J Warren, Yaroslav Z Khimyak
Biomacromolecules, 2019, 20, 11, 4180-4190
DOI: 10.1021/acs.biomac.9b01070Link opens in a new window

Interstitial oxide ion conductivity in the langasite structure: carrier trapping by formation of (Ga,Ge)2O8 units in La3Ga5-xGe1+xO14+x/2 (0 < x < 1.5)
M. Diaz-Lopez, J. Felix Shin, M. Li, M. S. Dyer, M. J. Pitcher, J. B. Claridge, F. Blanc, M. J. Rosseinsky
Chemistry of Materials, 2019, 30, 7183-7200
DOI: 10.1021/acs.chemmater.9b01734&nbsp;Link opens in a new window

Exploiting in-situ solid-state NMR spectroscopy to probe the early stages of hydration of calcium aluminate cement
Hughes, C.E., Walkley, B., Gardner L.J., Walling S.A., Bernal S.A., Iuga, D., Provis, J.L., Harris KDM
Solid State Nuclear Magnetic Resonance, 2019, 99, 1-6
DOI: 10.1016/j.ssnmr.2019.01.003

Quantitative analysis of 14N quadrupolar coupling using 1H detected 14N solid-state NMR
Jarvis, J.A., Concistre, M. , Haies, I.M. , Bounds, R.W. , Kuprov, I. , Carravetta, M. & Williamson, P.T.F
PCCP, 2019, 21, 5941-5949
DOI: 10.1039/c8cp06276eLink opens in a new window

An expanded MIL-53-type coordination polymer with a reactive pendant ligand
Hannah Kunicki, Thomas W. Chamberlain, Guy J. Clarkson, Reza J. Kashtiban, Joseph E. Hooper,Daniel M. Dawson, Sharon E. Ashbrook and Richard I. Walton
CrystEngComm. 2018, 20, 4355,
DOI: 10.1039/c8ce00891d&nbsp;

2018

Visualization of the effect of additives on the nanostructures of individual bioinspired calcite crystals
J. Ihli, J. N. Clark, N. Kanwal, Y.-Y. Kim, M. Holden, R. J. Harder, C. C. Tang, S. E. Ashbrook, I. K. Robinson and F. C. Meldru
Chemical Science, 2019, 10, 1176 - 1185
DOI: 10.1039/C8SC03733GLink opens in a new window

Is the 31P Chemical Shift Anisotropy of Aluminophosphates a Useful Parameter for NMR Crystallography?
Daniel M. Dawson Robert F. Moran, Scott Sneddon and Sharon E. Ashbrook
Magn. Reson. Chem., 2019, 57, 176 - 190
DOI: 10.1002/mrc.4788Link opens in a new window

Aqueous immiscible layered double hydroxides – AIM-LDHs
Kanittika Ruengkajorn, Christopher M. R. Wright, Nicholas H. Rees, Jean-Charles Buffet and Dermot O'Hare
Mater. Chem. Front., 2018, 2, 2277--2285
DOI: 10.1039/c8qm00407bLink opens in a new window

Establishing the Transitory Existence of Amorphous Phases in Crystallization Pathways by the CLASSIC NMR Technique
Hughes, CE; Williams, PA; Kariuki, BM; Harris, KDM
ChemPhysChem, 19 (2018),24, 3341-3345
DOI: 10.1002/cphc.201800976 Link opens in a new window

A Tautoleptic Approach to Chiral Hydrogen-Bonded Supramolecular Tubular Polymers with Large Cavity
Algirdas Neniskis, Dovile Rackauskaite, Qixun Shi, Aiden J. Robertson, AndrewMarsh, Arturas Ulcinas, Ramunas Valiokas, Steven P. Brown, Kenneth Warnmark, Edvinas Orentas
Chem. Eur. J., 24 (2018), 53, 14028-14033
DOI: 10.1002/chem.201803701Link opens in a new window

Pushing the limits of sensitivity and resolution for natural abundance ⁴³Ca NMR using ultra-high magnetic field (35.2 T)
Christian Bonhomme, Xiaoling Wang, Ivan Hung, Zhehong Gan, Christel Gervais, Capucine Sassoye, Jessica Rimsza, Jincheng Du, Mark E. Smith,
John V. Hanna, Stephanie Sarda, Pierre Gras, Christele Combes and Danielle Laurencin
Chem. Commun.,2018, 54, 9591--9594
DOI: 10.1039/c8cc05193cLink opens in a new window

Advanced solid-state NMR methods for characterising structure and self-assembly in supramolecular chemistry, polymers and hydrogels
Steven P. Brown
Current Opinion in Colloid & Interface Science (2018) 33, 86–98
DOI: 10.1016/j.cocis.2018.02.005Link opens in a new window

High-resolution 1H 2D Magic-angle Spinning Techniques for Organic Solids
Steven Brown
New Developments in NMR 15, "Modern Methods in Solid-state NMR", 2018, 39 - 74
isbn: 978-1-78262-854-5 Link opens in a new window

Direct solid state NMR observation of the ¹⁰⁵Pd nucleus in inorganic compounds and palladium metal systems
Thomas J. N. Hooper, Thomas A. Partridge, Gregory J. Rees, Dean S. Keeble, Nigel A. Powell, Mark E. Smith, Iryna P. Mikheenko, Lynne E. Macaskie, Peter T. Bishop and John V. Hanna
Phys. Chem. Chem. Phys., 2018, 20, 26734--26743
DOI: 10.1039/c8cp02594kLink opens in a new window

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.201800317Link opens in a new window

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.2018.04.003Link opens in a new window

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.2018.03.003Link opens in a new window

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/C7SC04649ALink opens in a new window

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/C8RA00596FLink opens in a new window

A gel aging effect in the synthesis of open-framework gallium phosphates: structure solution and solid-state NMR of a large-pore, open-framework material
Lucy K. Broom, Guy J. Clarkson, Nathalie Guillou, Joseph E. Hooper, Daniel M. Dawson, Chiu C. Tang, Sharon E. Ashbrook and Richard I. Walton
Dalton Transactions, 46 (2017), 16895
DOI: 10.1039/C7DT03709K Link opens in a new window

Bidirectional band-selective magnetization transfer along the protein backbone doubles the information content of solid-state NMR correlation experiments
M. M. Jolly,· J. A. Jarvis, M. Carravetta, M. H. Levitt, P. T. F. Williamson
J Biomol NMR (2017) 69:197–205
DOI: 10.1007/s10858-017-0147-0Link opens in a new window

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/c7sc00587cLink opens in a new window

"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/S2053229616019811Link opens in a new window

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.201600088Link opens in a new window

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.2017.01.001Link opens in a new window

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/s41477-017-0030-8Link opens in a new window

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.2017.07.014Link opens in a new window

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.2761Link opens in a new window

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.7b00386Link opens in a new window

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/C6CE02101HLink opens in a new window

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/C7DT00475CLink opens in a new window

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.2017.02.002Link opens in a new window

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.2017.03.018Link opens in a new window

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.2017.01.003Link opens in a new window

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.201604832Link opens in a new window

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.6b11575Link opens in a new window

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/ncomms13902Link opens in a new window

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.6b03220Link opens in a new window

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.201600805Link opens in a new window 

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.2563Link opens in a new window

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.6b01121Link opens in a new window

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.201602936Link opens in a new window

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/C5CP03266KLink opens in a new window

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