Former Seminars
Publications - 2024 - 2023 - 2022 -2021 - 2020 - 2019 - 2018 - 2017 - 2016 - 2015 - 2014 - 2013 - 2012 - 2011 - 2010 - 2009

2024 (total 3+)

B. J. Lane, Y. Ma, N. Yan, B. Wang, K. Ackermann, T. K. Karamanos, B. E. Bode, C. Pliotas,
Monitoring the Conformational Ensemble and Lipid Environment of a Mechanosensitive Channel Under Cyclodextrin-Induced Membrane Tension,
Structure 2024, in press.

S. Gruschow, S. McQuarrie, K. Ackermann, S. A. McMahon, B. E. Bode, T. M. Gloster, M. F. White,
CRISPR antiphage defence mediated by the cyclic nucleotide-binding membrane protein Csx23,
Nucleic Acids Res. 2024, in press.

K. Ackermann, C. A. Heubach, O. Schiemann, B. E. Bode,
Pulse Dipolar Electron Paramagnetic Resonance Spectroscopy Distance Measurements at Low Nanomolar Concentrations: the CuII-Trityl Case,
J. Phys. Chem. Lett. 2024, 15, 1455-1461.

2023 (total 21)

D. J. Davidson, F. Liu, L. Faas, D. M. Dawson, G. P. Warren, I. Panovic, J. R D, Montgomery, X. Ma, B. Bosilkov, A. M. Z. Slawin, T. Lebl, A. Chatzifragkou, J. S. Robinson, S. E. Ashbrook, L. J. Shaw, S. Lambert, I. van Damme, L. D. Gomez, D. Charalampopoulos, N. J. Westwood,
Organosolv Pretreatment of Cocoa Pod Husks: Isolation, Analysis and Use of Lignin from an Abundant Waste Product,
ACS Sustainable Chem. Eng. 2023, 11, 14323-14333.

Z. H. Davis, R. E. Morris, S. E. Ashbrook,
Exploring Cation Distribution in Ion-Exchanged Al,Ga-containing Metal-Organic Frameworks using 17O NMR Spectroscopy,
Phys. Chem. Chem. Phys. 2023, 25, 20267-20280.

A. J. R. Thom, G. F. Turner, Z. H. Davis, M. R. Ward, I. Pakamore, C. L. Hobday, D. R. Allan, M. R. Warren, I. D. H. Oswald, R. E. Morris, S. A. Moggach, S. E. Ashbrook, R. S. Forgan,
Pressure-Induced Postsynthetic Cluster Anion Substitution in a MIL-53 Topology Scandium Metal-Organic Framework,
Chem. Sci. 2023, 14, 7716-7724.

C. M. Rice, O. Dovernor, R. E. Morris, S. E. Ashbrook,,
Mechanistic Investigations of the ADOR Process using Solid-State NMR Spectroscopy,
Cryst. Growth Des. 2023, 23, 8991–9000.

E. Fusco, S. E. Ashbrook, M. Bühl,
13C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-1/2 defects,
Phys. Chem. Chem. Phys., 2023, 25, 31898 - 31906.

V. Vitali, K. Ackermann, G. Hagelueken, B.E. Bode,
Spectroscopically orthogonal labelling to disentangle site-specific nitroxide label distributions,
Appl. Magn. Reson. 2023, in press.

S. McQuarrie, J. S. Athukoralage, S. A. McMahon, S. Graham, K. Ackermann, B.E. Bode, M. F. White, T. M. Gloster,
Activation of Csm6 ribonuclease by cyclic nucleotide binding: in an emergency, twist to open,
Nucleic Acids Res. 2023, in press.

A. Giannoulis, K. Ackermann, A. Bogdanov, D. B. Cordes, C. Higgins, J. Ward, A. M. Z. Slawin, J. E. Taylor, B. E. Bode,
Synthesis of mono-nitroxides and of bis-nitroxides with varying electronic through-bond communication,
Org. Biomol. Chem. 2023, 21, 375-385.

B.E. Bode, E. Fusco, R. A. Nixon, C. Buch, H. Weihe, S. Piligkos,
Dipolar-Coupled Entangled Molecular 4f Qubits,
J. Am. Chem. Soc. 2023, 145, 2877–2883.

C. Rouillon, N. Schneberger, H. Chi, K. Blumenstock, S. Da Vela, K. Ackermann, J. Moecking, M. F. Peter, W. Boenigk, R. Seifert, B. E. Bode, J. L. Schmid-Burgk, D. Svergun, M. Geyer, M. F. White, G. Hagelueken,
Antiviral signaling by a cyclic nucleotide activated CRISPR protease,
Nature 2023, 614, 168–174.

J. L. Wort, K. Ackermann, A. Giannoulis, B. E. Bode,
Enhanced sensitivity for pulse dipolar EPR spectroscopy using variable-time RIDME
J. Magn. Reson. 2023, 352, 107460.

K. Ackermann, Khazaipoul, S., Wort, J., Sobczak, A. I. S., El Mkami, H., Stewart, A. J., Bode, B. E.,
Investigating native metal ion binding sites in mammalian histidine-rich glycoprotein.
J. Am. Chem. Soc. 2023, 145, 14, 8064-8072.

M. C. Simpson, C. J. Harding, R. Melo Czekster, L. Remmel, B. E. Bode, C. Melo Czekster,
Unveiling the catalytic mechanism of a processive metalloaminopeptidase
Biochemistry 2023, 62, 3188-3205.

L. Zhang, F. Christie, A. Tarcza, H. Lancaster, L. Taylor, Laurence; M. Bühl, O. Malkina, J. D. Woollins, C. Carpenter-Warren, D. Cordes, A. M. Z. Slawin, B. Chalmers, P. Kilian,
Phosphine and Selenoether peri-Substituted Acenaphthenes and their Transition Metal Complexes: Structural and NMR Investigations,
Inorg. Chem. 2023, in press.

N. Chanchaona, L. Ding, S. Lin, S. Sarwar, A.J. Fletcher, D.M. Dawson, K. Konstas, M.R. Hill, C.H. Lau,
Flow synthesis of hypercrosslinked polymers with additional microporosity that enhances CO2/N2 separation
J. Mater. Chem. A 2023, 11, 9859–9867.

S. Roy, L. Gravener, D. Philp, E. R. Kay,
A Dissipative Reaction Network Drives Transient Solid-Liquid and Liquid-Liquid Phase Cycling of Nanoparticles,
Angew. Chem. Int. Ed. 2023, 62, e202217613.

Shiny, M., Price, B. D., Wilson, C. B., Mukherjee, A., Starck, M., Parker, D., Wilson, M. Z., Lovett, J. E., Han, S., Sherwin, M. S.,
Triggered functional dynamics of AsLOV2 by time-resolved electron paramagnetic resonance at high magnetic fields.
Angew. Chem. Int. Ed. 2023, 62, e202212832.

Shah, A., Taylor, M. J., Molinaro, G., Anbu, S., Verdu, M., Jennings, L., Mikulska, I., Diaz-Moreno, S., EL Mkami, H., Smith, G. M., Britton, M. M., Lovett, J. E., Peacock, A. F. A.,
Design of the elusive proteinaceous oxygen donor copper site suggests a promising future for copper for MRI contrast agents,
Proc. Natl. Acad. Sci. (USA) 2023, 120, e2219036120.

Sowinski, M. P., Gahlawat, S., Lund, B. A., Warnke, A. L., Hopmann, K. H., Lovett, J. E., Haugland, M. M.,
Conformational tuning improves the stability of spirocyclic nitroxides with long paramagnetic relaxation times,
Communications Chemistry 2023, 6, 111.

Broumidis, E., Thomson, C. G., Gallagher, B., Sotorrios, L., McKendrick, K. G., Macgregor, S. A., Paterson, M. J., Lovett, J. E., Lloyd, G. O., Rosair, G. M., Kalogirou, P. A., Vilela, F.,
The Photochemical Mediated Ring Contraction of 4H-1,2,6-Thiadiazines To Afford 1,2,5-Thiadiazol-3(2H)-one 1-Oxides,
Organic Letters, 2023, in press.

Wu, D., Gucwa, M., Czub, M. P., Cooper, D. R., Shabalin, I. G., Fritzen, R., Arya, S., Schwarz-Linek, U., Blindauer, C. A., Minor, W., Stewart, A. J.,
Structural and biochemical characterisation of Co2+-binding sites on serum albumins and their interplay with fatty acids.
Chem. Sci, 2023, in press (DOI: 10.1039/d3sc01723k)

2022 (total 14)

M. Musa, D. M. Dawson, R. E. Morris, S. E. Ashbrook,
Synthesis of FeAOP-34 Molecular Sieve under Ionothermal Conditions,
Inorg. Chem. 61, 16685-16692 (2022).

S. E. Ashbrook, R. E. Morris, C. M. Rice,
Understanding the Synthesis and Reactivity of ADORable Zeolites using NMR Spectroscopy,
Curr. Opin. Coll. Inter. Sci. 61, 101634 (2022).

Z. Ke, D. M. Dawson, S. E. Ashbrook, M. Bühl,
Origin of the Temperature Dependence of 13C pNMR Shifts for Copper Paddlewheel MOFs.
Chem. Sci. 2022, 13, 2674-2685.

C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp,
Systematic evaluation of modern density functional methods for the computation of NMR shifts of 3d transition-metal nuclei.
J. Chem. Theory Comput. 2022, 18, 273-292.

O. L. Malkina, F. Lemken, J.-C. Hierso, M. Bühl, V. G. Malkin,
Transmission of spin-polarization by pi-orbitals: an approach to assess its effect on NMR spin-spin coupling and EPR hyperfine structure
Phys. Chem. Chem. Phys. 2022, 24, 24039–24049.

T. L. Roemmele, F. R. Knight, E. Crawford, S. D. Robertson, B. E. Bode, M. Bühl, A. M. Z. Slawin, J. D. Woollins, R. T. Boeré,
Chalcogen controlled redox behaviour in peri-substituted S, Se and Te naphthalene derivatives,
New. J. Chem. 2022, 46, 22363-22383.

M. Oranges, J. L. Wort, M. Fukushima, E. Fusco, K. Ackermann, B. E. Bode,
Pulse Dipolar Electron Paramagnetic Resonance Spectroscopy Reveals Buffer Modulated Cooperativity of Metal Templated Protein Dimerization,
J Phys. Chem. Lett. 2022, 13, 7847-7852.

K. Ackermann, J. L. Wort, B. E. Bode,
Pulse dipolar EPR for determining nanomolar binding affinities,
Chem. Commun. 2022, 58, 8790-8793.

A. Giannoulis, D. B. Cordes, A. M. Z. Slawin, B. E. Bode,
A low-spin CoII/Nitroxide complex for distance measurements at Q-band frequencies,
Magnetochemistry 2022, 8, 43.

S. Linnell, E. J. Kim, Y.-S. Choi, M. Hirsbrunner, S. Imada, A. Pramanik, A. F. Cuesta, D. Miller, E. Fusco, B. E. Bode, J. Irvine, L. Duda, D. O. Scanlon, A. R. Armstrong,
Enhanced Oxygen Redox Reversibility and Capacity Retention of Titanium-Substituted Na4/7[□1/7Ti1/7Mn5/7]O2 in Sodium-Ion Batteries,
J. Mater. Chem. A 2022, 10, 9941-9953.

N. Marro, R. Suo, A. B. Naden, E. R. Kay,
Constitutionally Selective Dynamic Covalent Nanoparticle Assembly,
J. Am. Chem. Soc. 2022, 144, 14310–14321.

Jake Keeley, Tajwar Choudhury, Laura Galazzo, Enrica Bordignon, Akiva Feintuch, Daniella Goldfarb, Hannah Russell, Michael J Taylor, Janet E Lovett, Andrea Eggeling, Luis Fabregas Ibanez, Katharina Keller, Maxim Yulikov, Gunnar Jeschke, Ilya Kuprov,
Neural networks in pulsed dipolar spectroscopy: a practical guide
J. Magn. Reson. 2022, 338, 107186.

Stewart, A. M., Shanmugam, M., Kutta, R. J., Scrutton, N. S., Lovett, J. E., Hay, S.,
Combined Pulsed Electron Double Resonance EPR and Molecular Dynamics Investigations of Calmodulin Suggest Effects of Crowding Agents on Protein Structures.
Biochemistry 2022, 61, 1735-1742.

Russell, H., Cura, R., Lovett, J. E.,
DEER data analysis software: a comparative guide.
Frontiers in Molecular Biosciences 2022, 9, 915167.

2021 (total 19)

A. L’Hermitte, D. M. Dawson, P. Ferrer, K. Roy, G. Held, T. Tian. S. E. Ashbrook, C. Petit,
Formation Mechanism and Porosity Development in Porous Boron Nitride,
J. Phys. Chem. C, 125, 27429-27439 (2021).

S. E. Ashbrook, Z. H. Davis, R. E. Morris, C. M. Rice,
17O NMR Spectroscopy of Crystalline Microporous Materials,
Chem. Sci. 2021, 12, 5016-5036

A. Fernandes, R. F. Moran. D. McKay, B. Griffiths, A. Herlihy, K. R. Whittle, D. M. Dawson, S. E. Ashbrook,
Exploring Cation Disorder in Mixed-Metal Pyrochlore Ceramic Using 17O NMR Spectroscopy and First-Principles Calculations,
Magn. Reson. Chem. 2021, 59, 961-974.

D. M. Dawson, L. E. Macfarlane, M. Amri, R. I. Walton, S. E. Ashbrook,
The Thermal Dehydrofluorination of GaPO-34 Revealed by NMR Crystallography,
J. Phys. Chem. C. 125, 2537-2545 (2021)

B. Reif, S. E. Ashbrook, L. Emsley, M. Hong,
Solid-State NMR Spectroscopy Elucidating Biological and Materials Chemistry,
Nat. Rev. Methods Primers 1, 2 (2021)

K. W. P. Orr, S. M. Collins, E. M. Reynolds, F. Nightingale, H. L. B. Boström, S. J. Cassidy, D. M. Dawson, S. E. Ashbrook, O. V. Magdysyuk, P. A. Midgeley, A. L. Goodwin, H. H.-M. Yeung,
Single-Step Synthesis and Interface Tuning of Core-Shell Metal-Organic Framework Nanoparticles,
Chem. Sci. 2021,12, 4494-4502.

J. L. Wort, S. Arya, K. Ackermann, A. J. Stewart, B. E. Bode,
Pulse Dipolar EPR Reveals Double-Histidine Motif Cu(II)–NTA Spin-Labeling Robustness against Competitor Ions,
J. Phys. Chem. Lett. 2021, 11, 2815-2819.

J. L. Wort, K. Ackermann, D. G. Norman, B. E. Bode,
A General Model to Optimise Cu(II) Labelling Efficiency of Double-Histidine Motifs for Pulse Dipolar EPR Applications,
Phys. Chem. Chem. Phys. 2021, 23, 3810-3819.

N. L. Bell, C. Xu, J. W. B. Fyfe, J. C. Vantourout, J. Brais, S. Chabbra, B. E. Bode, D. B. Cordes, A. M. Z. Slawin, T. M. McGuire, A. J. B. Watson,
Cu(OTf)2-Mediated Cross-Coupling of Nitriles and N-Heterocycles with Arylboronic Acids to Generate Nitrilium and Pyridinium Products,
Angew. Chem. Int. Ed. 2021, 60, 7935-7940.

K. Ackermann, A. Chapman, B. E. Bode,
A comparison of cysteine-conjugated nitroxide spin labels for pulse dipolar EPR spectroscopy,
Molecules 2021, 26, 7534.

O. Schiemann, C. A. Heubach, D. Abdullin, K. Ackermann, M. Azarkh, E. G. Bagryanskaya, M. Drescher, B. Endeward, J. H. Freed, L. Galazzo, D. Goldfarb, T. Hett, L. Esteban Hofer, L. Fábregas Ibáñez, E. J. Hustedt, S. Kucher, I. Kuprov, J. E. Lovett, A. Meyer, S. Ruthstein, S. Saxena, S. Stoll, C. Timmel, M. Di Valentin, H. S. Mchaourab, T. F. Prisner, B. E. Bode, E. Bordignon, M. Bennati, G. Jeschke,
Benchmark test and guidelines for DEER/PELDOR experiments on nitroxide-labeled biomolecules,
J. Am. Chem. Soc. 2021, 143, 17875-17890.

J. Robertson, M. A. Ungogo, M. M. Aldfer, L. Lemgruber, F. S. McWhinnie, B. E. Bode, K. L. Jones, A. J. B. Watson, H. P. de Koning, G. A. Burley,
Direct, late-stage mono-N-arylation of pentamidine: method development, mechanistic insights, and expedient access to novel antiparastitics against diamidine-resistant parasites,
ChemMedChem 2021, 16, 3396-3401.

C. Han, A. J. Bradford, A. M. Z. Slawin, B. E. Bode, E. Fusco, S. L. Lee, C. C. Tang, P. Lightfoot,
Structural Features in Some Layered Hybrid Copper Chloride Perovskites: ACuCl4 or A2CuCl4,
Inorg. Chem. 2021, 60, 11014-11024.

M. M. Lozinska, S. Jamieson, M. C. Verbraeken, D. N. Miller, B. E. Bode, C. Murray, S. Brandani, P. A. Wright,
Cation ordering and exsolution in copper-containing forms of the flexible zeolite Rho (Cu,M-Rho; M = H, Na) and their consequences for CO2 adsorption,
Chem. Eur. J. 2021, 27, 13029-13039.

K. Ackermann, J. L. Wort, B. E. Bode,
Nanomolar Pulse Dipolar EPR Spectroscopy in Proteins: CuII–CuII and Nitroxide–Nitroxide Cases,
J. Phys. Chem. B 2021, 125, 5358-5364.

M.O. Omorogie, J.O. Babalola, M.O. Ismaeel, J.D. McGettrick, T.M. Watson, D.M. Dawson, M. Carta, M.F. Kuehnel,
Activated carbon from Nauclea diderrichii agricultural waste–a promising adsorbent for ibuprofen, methylene blue and CO2
Adv. Powder Technol., 2021, 32, 866–874.

I. K. Mati, W. Edwards, D. Marson, E. J. Howe, S. Stinson, P. Posocco, E. R. Kay,
Probing Multiscale Factors Affecting the Reactivity of Nanoparticle-Bound Molecules.
ACS Nano 2021, 15, 8295–8305.

Russell, H., Stewart, R., Prior, C., Oganesyan, V. S., Gaule, T. G., Lovett, J. E.,
DEER and RIDME Measurements of the Spin-Labelled Copper-Bound Amine Oxidase from Arthrobacter Globiformis
Appl. Magn. Reson. 2021, 52, 995–1015.

Matthieu Starck, Jack D Fradgley, Davide F De Rosa, Andrei S Batsanov, Maria Papa, Michael J Taylor, Janet E Lovett, Jacob C Lutter, Matthew J Allen, David Parker,
Versatile Para-Substituted Pyridine Lanthanide Coordination Complexes Allow Late Stage Tailoring of Complex Function,
Chem. Eur. J. 2021, 27, 17921-17927.

2020 (total 22+)

W. Gee, H. J. Shepherd, D. M. Dawson, S. E. Ashbrook, P. R. Raithby, A. D. Burrows,
Solid-State Host-Guest Influences on a BODIPY Dye Hosted Within a Crystalline Sponge,
New J. Chem. 44, 14108-14115 (2020).

R. F. Moran, A. Fernandes, D. M. Dawson, S. Sneddon, A. S. Gandy, N. Reeves-McLaren, K. R. Whittl, S. E. Ashbrook,
Phase Distribution, Composition and Disorder in Y2(Hf,Sn)2O7 Ceramics: Insights from Solid-State NMR Spectroscopy and First-Principles Calculations,
J. Phys. Chem. C 124, 17073-17084 (2020).

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

C. M. Rice, Z. H. Davis, D. McKay, G. P. M. Bignami, R. G. Chitac, D. M. Dawson, R. E. Morris, S. E. Ashbrook,
Following the Unusual Breathing Behaviour of 17O-enriched Mixed-Metal (Al,Ga)-MIL-53 using NMR Crystallography,
Phys. Chem. Chem. Phys. 22, 14514-14526 (2020).

D. N. Rainer, C. M. Rice, S. E. Ashbrook, R. E. Morris,
Mechanochemically Assisted Hydrolysis in the ADOR Process,
Chem. Sci. 11, 7060-7069 (2020).

A. Gheorghe, D. Dubbeldam, S. Woutersen, B. Strudwick, S. E. Ashbrook, D. M. Dawson, S. Tanase-Grecea,
Synthesis of Chiral MOF-74 Frameworks by Post-Synthetic Modification Using an Amino Acid,
Chem. Eur. J. 26, 13957-13965 (2020).

D. S. Cook, J. E. Hooper, D. M. Dawson, J. M. Fisher, D. Thompsett, S. E. Ashbrook, Richard I. Walton,
Synthesis and Polymorphism of Mixed Aluminium-Gallium Oxides,
Inorg. Chem. 59, 3805-3816 (2020).

P. S. Nejman, T. Curzon, M. Bühl, D. McKay, J. D. Woollins,S. E. Ashbrook, D. Cordes, A. M. Z. Slawin, P. Kilian,
Phosphorus‒Bismuth Peri-Substituted Acenaphthenes: A Synthetic, Structural and Computational Study,
Inorg. Chem. 59, 5616-5625 (2020).

S. M. Pugh, P. A. Wright, D. J. Law, N. Thompson, S. E. Ashbrook,
Facile, Room-Temperature 17O Enrichment of Zeolite Frameworks Revealed by Solid-State NMR Spectroscopy,
J. Am. Chem. Soc. 142, 900-906 (2020).

S. Chabbra, D. M. Smith, N. L. Bell, A. J. B. Watson, M. Bühl, D. J. Cole-Hamilton, B. E. Bode,
First experimental evidence for a bis-ethene chromium(I) complex forming from an activated ethene oligomerization catalyst,
Sci. Adv. 2020, 6, eabd7057.

G. J. Janssen, P. Eschenbach, P. Kurle, B. E. Bode, J. Neugebauer, H. J. M. de Groot, J. Matysik, A. Alia,
Analysis of the electronic asymmetry of the primary electron donor of photosystem I of Spirodela oligorrhiza by photo-CIDNP solid-state NMR,
Magn. Reson. 2020, 1, 261-274.

C. Kapsalis, Y. Ma, B. E. Bode, C. Pliotas,
In-lipid structure of pressure sensitive domains hints mechanosensitive channel functional diversity,
Biophys. J. 2020, 119, 448-459.

A. E. Watts, M. M. Lozinska, A. M. Z. Slawin, A. Mayoral, D. M. Dawson, S. E. Ashbrook, B. E. Bode, A. I. Dugulan, M. D. Shannon, P. A. Cox, A. Turrina, P. A. Wright,
Site-Specific Iron Substitution in STA-28, a Large Pore Aluminophosphate Zeotype prepared using 1,10-Phenanthrolines as Framework-Bound Templates,
Angew. Chem. Int. Ed., 2020, 35, 15186-15190.

J. L. Wort, M. Oranges, K. Ackermann, B. E. Bode,
Advanced EPR spectroscopy for investigation of biomolecular binding events,
in: Electron Paramagnetic Resonance: Volume 27, The Royal Society of Chemistry, 2020, p. 47-73.

D.E. Sood, S. Champion, D.M. Dawson, Y.G. Andreev, S. Chabbra, B.E. Bode, H.F. Sneddon, A. Sutherland, A.J.B. Watson,
Deoxyfluorination with CuF2: Enabled by Using a Lewis Base Activating Group
Angew. Chem. Int. Ed. 2020, 59, 8460-8463.

V.K. Srirambhatala, R. Guo, D.M. Dawson, S.L. Price, A.J. Florence,
Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III
Cryst. Growth. Des. 2020, 20, 1800–1810.

N. Marro, F. della Sala, E. R. Kay,
Programmable dynamic covalent nanoparticle building blocks with complementary reactivity
Chem. Sci. 2020, 11, 372–383.

Hardwick, J. S., Haugland, M. M., El-Sagheer, A. H., Ptchelkine, D., Beierlein, F. R., Lane, A. N., Brown, T., Lovett, J. E., Anderson, E. A.
2'-alkynl spin-labelling is a minimally perturbing tool for DNA structural analysis.
Nucleic Acids Research. 2020, Vol. 48 pp 2830-2840.

EL Mkami, H., Hunter, R. I., Cruikshank, P. A. S., Taylor, M. J., Lovett, J. E., Feintuch, A., Qi, M., Godt, A., Smith, G. M.,
High-sensitivity Gd(III)-Gd(III) EPR distance measurements that eliminate artefacts seen at short distances.
Magn. Reson., 2020, 1, 301.

Cranford-Smith, T., Jamshad, M., Jeeves, M., Chandler, R. A., Yule, J., Robinson, A., Alam, F., Dunne, K. A., Aponte Angarita, E. H., Alanazi, M., Carter, C., Henderson, I. R., Lovett, J. E., Winn, P., Knowles, T., Huber, D.
Iron is a ligand of SecA-like metal-binding domains in vivo.
J. Biol. Chem. 2020 295, 7516-7528.

J. C. Walton, W. Dai, D. P. Curran,
EPR Studies on the Addition of Ligated Boryl Radicals to Carbonyl Compounds.
J. Org. Chem. 2020, 85, 4248-4255.

R. C. Mordi, O. T. Ademosun, C. O. Ajanaku, I. O. Olanrewaju, J. C. Walton,
Free Radical Mediated Oxidative Degradation of Carotenes and Xanthophylls,
Molecules, 2020, 25, 1038.

2019 (total 23)

R. F. Moran, D. McKay, P. C. Tornstrom, A. Aziz, A. Fernandes, R. Grau-Crespo, S. E. Ashbrook
Ensemble-Based Modelling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7,
J. Am. Chem. Soc. 141, 17838-17846 (2019).

C. J. Heard, L. Grajciar, C. M. Rice, S. M. Pugh, P. Nachtigall, S. E. Ashbrook, R. E. Morris,
Fast Room Temperature Lability of Aluminosilicate Zeolites,
Nature Commun. 10, 4690-4697 (2019).

D. M. Dawson, C. E. F. Sansome, L. N. McHugh, M. J. McPherson, L. J. McCormick, R. E. Morris, S. E. Ashbrook,
13C pNMR of “Crumple Zone” Cu(II) Isophthalate Metal-Organic Frameworks,
Solid State Nucl. Magn. Reson. 101, 44-50 (2019).

C. Kouvatas, N. Kanwal, J. Trebosc, C. Roiland, L. Delevoye, S. E. Ashbrook, E. Le Fur, L. Le Polles,
Rationalization of Solid-State NMR Multi-Pulse Decoupling Strategies: Coupling of Spin I = 1/2 and Half-Integer Quadrupolar Nuclei,
J. Magn. Reson. 303, 48-56 (2019).

N. Kanwal, H. Colaux, D. M. Dawson, Y. Nishiyama, S. E. Ashbrook,
Sensitivity Improvement in 5QMAS NMR Experiments Using FAM-N Pulses,
Solid State NMR 100, 1-10 (2019).

S. E. Henkelis, M. Mazur, C. M. Rice, P. S. Wheatley, S. E. Ashbrook, R. E. Morris,
Kinetics and Mechanism of the Hydrolysis and Rearrangement Processes Within the Assembly-Disassembly-Organization-Reassembly Synthesis of Zeolites,
J. Am. Chem. Soc. 141, 4453-4459 (2019).

B. Monserrat, S. E. Ashbrook, C. J. Pickard,
Nuclear Magnetic Resonance Spectroscopy as a Dynamical Structural Probe of High Pressure Hydrogen,
Phys. Rev. Lett. 122, 135501 (2019).

J. Ihli, J. N. Clark, N. Kanwal, Y.-Y. Kim, M. Holden, R. J. Harder, C. C. Tang, S. E. Ashbrook, I. K. Robinson, F. C. Meldrum,
Visualization of the effect of additives on the nanostructures of individual bio-inspired calcite crystals,
Chem. Sci. 10, 1176-1185 (2019).

D. M. Dawson, R. F. Moran, S. Sneddon, S. E. Ashbrook,
Is the 31P Chemical Shift Anisotropy of Aluminophosphates a Useful Parameter for NMR Crystallography?
Magn. Reson. Chem. 57, 176-190 (2019).

D. McKay, R. F. Moran. D. M. Dawson, J. M. Griffin, S. Sturniolo, C. J. Pickard, A. J. Berry, S. E. Ashbrook,
A Picture of Disorder in Hydrous Wadsleyite - Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching,
J. Am. Chem. Soc. 141, 3024-3036 (2019).

R. R. Prasad, S. Seidner, D. Cordes, M. Lozinska, D. M. Dawson, M. Thompson, T. Duren, K. Chakarova, M. Mihaylov, K. Hadjiivanov, F. Hoffman, A. M. Z. Slawin, S. E. Ashbrook, M. C. Clarke, P. A. Wright,
STA-27, a porous Lewis acidic scandium MOF with an unexpected topology type prepared with tetracarboxyphenylpyrazine,
J Mater. Chem. A 7, 5685-5701 (2019).

S. E. Henkelis, M. Mazur, C. M. Rice, G. P. M. Bignami, P. S. Wheatley, S. E. Ashbrook, J. Cejka, R. E. Morris,
A Procedure for Identifying Possible Products in the Assembly-Disassembly-Organisation-Reassembly (ADOR) Synthesis of Zeolites,
Nature Protocols 14, 781-794 (2019).

Z. Ke, L. E. Jamieson, D. M. Dawson, S. E. Ashbrook, M. Bühl,
NMR Chemical Shifts of Urea Loaded Copper Benzoate. A Joint Solid-State NMR and DFT Study,
Solid State Nucl. Magn. Reson. 101, 31-37 (2019).

C. Kapsalis, B. Wang, H. El Mkami, S. J. Pitt, J. R. Schnell, T. K. Smith, J. D. Lippiat, B. E. Bode, C. Pliotas Allosteric activation of an ion channel triggered by modification of mechanosensitive nanopockets.
Nat. Commun., 10, 4619 (2019)

J. L. Wort, K. Ackermann, A. Giannoulis, A. J. Stewart, D. G. Norman, B. E. Bode,
Sub-micromolar pulse dipolar EPR spectroscopy reveals increasing Cu(II)-labelling of double-histidine motifs with lower temperature.
Angew. Chem. Int. Ed., 58, 11681-11685 (2019).

B. E. Bode, D. G. Norman,
Pulsed Electron-Electron Double Resonance (PELDOR) and Electron Spin Echo Envelope Modulation (ESEEM) Spectroscopy in Bioanalysis.
In: Pereira A., Tavares P., Limao-Vieira P. (eds) Radiation in Bioanalysis. Bioanalysis (Advanced Materials, Methods, and Devices), vol 8. Springer, Cham, 2019.

C.H. Lau, T. Lu, S.-P. Sun, X. Chen, M. Carta, D.M. Dawson, Continuous flow knitting of a triptycene hypercrosslinked polymer.
Chem. Commun. 2019, 55, 8571–8574.

M. G. Flokstra, R. Stewart, N. Satchell, G. Burnell, H. Luetkens, T. Prokscha, A. Suter, E. Morenzoni, S. Langridge, S. L. Lee,
Manifestation of the electromagnetic proximity effect in superconductor-ferromagnet thin film structures
Appl. Phys. Lett. 115, 072602 (2019)

R. Stewart, M. G. Flokstra, M. Rogers, G. Burnell, D. Miller, H. Luetkens, T. Prokscha, A. Suter, E. Morenzoni, S. L. Lee,
Controlling the electromagnetic proximity effect by tuning the mixing between superconducting and ferromagnetic order.
Phys. Rev. B 100, 020595(R) (2019).

Corey, R. A., Ahdash, Z., Shah, A., Pyle, E., Allen, W. J., Fessl, T., Lovett, J. E., Politis, A., Collinson, I.,
ATP-induced asymmetric pre-protein folding as a driver of protein translocation through the Sec machinery,
eLife 2019, 8, e41803.

Coverdale J.P.C., Arya S., Khazaipoul S., Stewart A.J., Blindauer C.A.,
Crosstalk between zinc and fatty acids in plasma.
Biochimica et Biophysica Acta - Molecular and Cell Biology of Lipids 2019, 1864: 532-542

J. C. Walton,
Radical-Stimulated Nucleophile Release.
J. Org. Chem. 2019, 84, 12606-12616.

W. Dai, D. P. Curran, J. C. Walton,
EPR and Preparative Studies of 5-endo Cyclizations of Radicals Derived from Alkenyl NHC-Boranes Bearing tert-Butyl Ester Substituents.
J. Org. Chem., 2019, 84, 2102–2111.

2018 (total 33)

G. P. M. Bignami, Z. H. Davis, D. M. Dawson, S. A. Morris, S. E. Russell, D. McKay, R. E. Parke, D. Iuga, R. E. Morris, S. E. Ashbrook,
Cost-Effective 17O Enrichment and NMR Spectroscopy of Mixed-Metal Terephthalate Metal-Organic Frameworks,
Chem. Sci. 9, 850-859 (2018).

M. Mazur, A. M. Arevalo-Lopez, P. S. Wheatley, G. P. M. Bignami, S. E. Ashbrook, A. Morales-Garcia, P. Nachtigall, J. P. Attfield, J. Cejka, R. E. Morris,
Pressure-Induced Chemistry for the 2D to 3D Transformation of Zeolites,
J. Mater. Chem A 6, 5255-5259 (2018).

S. E. Ashbrook, J. M. Griffin, K. E. Johnston,
Recent Advances in Solid-State NMR Spectroscopy,
Ann. Rev. Anal. Chem. 11, 485-508 (2018).

D. S. Cook, G. J. Clarkson, D. M. Dawson, S. E. Ashbrook, J. M. Fisher, D. Thompsett, D. M. Pickup, A. V. Chadwick, R. I. Walton,
Alkaline-Earth Rhodium Hydroxides: Synthesis, Structures, Thermal Decomposition to Complex Oxides,
Inorg. Chem. 57, 11217-11224 (2018).

H. Kunicki, T. W. Chamberlain, G. J. Clarkson, R. J. Kashtiban, J. E. Hooper, D. M. Dawson, S. E. Ashbrook, R. I. Walton,
An Expanded MIL-53-Type Coordination Polymer with a Reactive Pendant Ligand,
CrystEngComm. 20, 4355-4358 (2018).

S. E. Ashbrook, P. Hodgkinson,
Perspective: Current Advances in Solid-State NMR Spectroscopy,
J. Chem. Phys. 149, 040901 (2018).

R. R. R. Prasad, D. M. Dawson, P. A. Cox, S. E. Ashbrook, P. A. Wright, M. L. Clarke,
A Bifunctional MOF containing Metal-Phosphine, Lewis Acidic Active Sites,
CrystEngComm. 24, 15309-15318 (2018).

L. N. McHugh, M. J. McPherson, L. J. McCormick, S. A. Morris, S. J. Teat, D. McKay, D. M. Dawson, C. E. F. Sansome, S. E. Ashbrook, C. A. Stone, M. W. Smith, R. E. Morris,
Hydrolytic Stability in Hemilabile Metal-Organic Frameworks,
Nature Chem. 10, 1096-1102 (2018).

J. Sanchez-Lainez, B. Zornoza, A. F. Orsi, M. M. Lozinska, D. M. Dawson, S. E. Ashbrook, S. M. Francis, P. A. Wright, V. Benoit, P. L. Llewellyn, C. Tellez, J. Coronas,
Synthesis of ZIF-93/11 Hybrid Nanoparticles via Post-synthetic Modification of ZIF-93, their Use for H2/CO2 Separation,
Chem. Eur. J. 24, 11211-11219 (2018).

P. Sanz Camacho, M. W. Stanford, D.McKay, D. M. Dawson, K. S. Athukorala Arachchige, D. B. Cordes, A. M. Z. Slawin, J. D. Woollins, S. E. Ashbrook,
Polymorphism, Weak Interactions, Phase Transitions in Chalcogen-Phosphorus Heterocycles,
Chem. Eur. J. 24, 11067-11081 (2018).

A. Fernandes, R. F. Moran, S. Sneddon, D. M. Dawson, D. McKay, G. P. M. Bignami, F. Blanc, K. R. Whittle, S. E. Ashbrook,
17O Solid-State NMR Spectroscopy of A2B2O7 Oxides: Quantitative Isotopic Enrichment, Spectral Acquisition?
RSC Advances, 8, 7089-7101 (2018).

A. Bumstead, D. Cordes, D. Dawson, K. Chakarova. M. Mihaylov, C. Hobday, T. Duren, K. Hadjivanov, A. Slawin, S. E. Ashbrook, P. A. Wright,
Modulator-Controlled Synthesis of Microporous STA-26, an Interpenetrated 8,3-Connected Zirconium MOF with the the-i Topology,, its Reversible Lattice Shift,
Chem. Eur. J. 24, 1-13 (2018).

R. Liu, E. Morris, X. Cheng, E. Amigues, K. Lau, B. Kim, Y. Liu, Z. Ke, S. E. Ashbrook, M. Bühl, G. Dawson,
SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds,
Chem. Select 3, 8338-8343 (2018).

A. Giannoulis, Claire L. Motion, M. Oranges, M. Bühl, G. M. Smith, B. E. Bode,
Orientation selection in high-field RIDME and PELDOR experiments involving low-spin CoII ions
Phys. Chem. Chem. Phys. 20, 2151-2154 (2018)

K. Ackermann, B. E. Bode,
Pulse EPR distance measurements to study multimers and multimerization
Mol. Phys. 116, 1513-1521 (2018).

J. Vantourout, L. Li, E. Bendito-Moll, S. Chabbra, K. Arrington, B. E. Bode, A. Isidro-Llobet, J. A. Kowalski, M. Nilson, K. Wheelhouse, J. L. Woodward, S. Xie, D. C. Leitch, A. J. B. Watson,
Mechanistic insight enables practical, scalable, room temperature Chan-Lam N-arylation of N-aryl sulphonamides,
ACS Catal. 8, 9560-9566 (2018).

S. Chabbra, D. M. Smith, B. E. Bode,
Isolation of EPR spectra and estimation of spin-states in two-component mixtures of paramagnets,
Dalton Trans. 47, 10473-10479 (2018).

A. Giannoulis, K. Ackermann, P. Spindler, C. Higgins, D. B. Cordes, A. M. Z. Slawin, T. F. Prisner, B. E. Bode,
Nitroxide-nitroxide and nitroxide-metal distance measurements in transition metal complexes with two or three paramagnetic centres give access to thermodynamic and kinetic stabilities,
Phys. Chem. Chem. Phys. 20, 11196-11205 (2018).

J.R. Harwell, J.L. Payne, M.T. Sajjad, F.J.L. Heutz, D.M. Dawson, P.S. Whitfield, J.T.S. Irvine, I.D.W. Samuel, M.A. Carpenter,
Role of lattice distortion and A site cation in the phase transitions of methylammonium lead halide perovskites
Phys. Rev. Mater. 2018, 2, 065404.

M. G. Flokstra, R. Stewart, N. Satchell, G. Burnell, H. Luetkens, T. Prokscha, A. Suter, E. Morenzoni, S. J. Langridge, S. L. Lee,
Observation of anomalous Meissner screening in Cu/Nb and Cu/Nb/Co thin films,
Phys. Rev. Lett. 120 (24), 247001 (2018).

Naemi Leo, Stefan Holenstein, Dominik Schildknecht, Oles Sendetskyi, Hubertus Luetkens, Peter M. Derlet, Valerio Scagnoli, Diane Lanc, José R. L. Mardegan, Thomas Prokscha, Andreas Sute, Zaher Salman, Stephen Lee, Laura J. Heyderman,
Collective magnetism in an artificial 2D XY spin system,
Nature Communications, 9(1), 2850 (2018)

Haugland, M. M, Lovett, J. E., Anderson, E. A.,
Advances in the synthesis of nitroxide radicals for use in biomolecule spin labelling.
Chem. Soc. Rev. 2018, 47, 668-680

Bowen, A. M., Johnson, E. O. D., Mercuri, F., Hoskins, N. J., Qiao, R., McCullagh, J. S. O., Lovett, J. E., Bell, S. G., Zhou, W., Timmel, C. R. Wong, L. L. , Harmer, J. R.,
A Structural Model of a P450-Ferredoxin Complex from Orientation-Selective Double Electron-Electron Resonance Spectroscopy.
J. Am. Chem. Soc., in press.

Gil-Ramirez, G., Shah, A., El Mkami, H., Porfyrakis, K., Briggs, G. A. D., Morton, J. J. L., Anderson, H. L., Lovett, J. E.,
Distance Measurement of a Non-covalently Bound Y@C82 Pair with Double Electron Electron Resonance Spectroscopy.
J. Am. Chem. Soc. 2018, 140, 7420.

Neil S. Keddie, Pier Alexandre Champagne, Justine Desroches, Jean-Francois Paquin, David O'Hagan,
Stereochemical outcomes of C-F activation reactions of benzyl fluoride
Beilstein J. Org. Chem., 2018, 14, 106-113.

Martin E.M., Kondrat F.D.L., Stewart A.J., Scrivens J.H., Sadler P.J., Blindauer C.A.,
Native electrospray mass spectrometry approaches to probe the interaction between zinc and an anti-angiogenic peptide from histidine-rich glycoprotein.
Scientific Reports 2018, 8: 8646.

Coverdale J.P.C., Katundu K.G.H., Sobczak A.I.S., Arya S., Blindauer C.A., Stewart A.J.,
Ischemia-modified albumin: crosstalk between fatty acid and cobalt binding.
Prostaglandins, Leukotrienes and Essential Fatty Acids 2018, 135: 147-157.

Rabia Hameed, Tanja van Mourik, Afsar Khan
13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid
J. Mol. Model. 2018, 24, 324

Wen Dai, Timothy R. McFadden, Dennis P. Curran, Herbert A. Früchtl, John C. Walton,
5-Endo Cyclizations of NHC-Boraallyl Radicals Bearing Ester Substituents: Characterization of Derived 1,2-Oxaborole Radicals and Boralactones.
J. Am. Chem. Soc. 2018, 140, 15868.

John C. Walton,,
Reflex Carbocation Release from Covalent Molecules by Endogenous Free Radicals.
ACS Omega, 2018, 3, 13290.

Guo, Haiwei; Miles-Barrett, Daniel M.; Neal, Andrew R.; Zhang, Tao; Li, Changzhi; Westwood, Nicholas J.
Unravelling the enigma of ligninOX: can the oxidation of lignin be controlled.
Chemical Science (2018), 9(3), 702-711.

Lahive, Ciaran W.; Lancefield, Christopher S.; Codina, Anna; Kamer, Paul C. J.; Westwood, Nicholas J.
Revealing the fate of the phenylcoumaran linkage during lignin oxidation reactions.
Organic & Biomolecular Chemistry (2018), 16(11), 1976-1982.

Craig A.; Wilkie, Ross P.; Krauss, Helmut; Neal, Andrew R.; Slawin, Alexandra M. Z.; Lebl, Tomas; Westwood, Nicholas J.
Polycyclic ethers and an unexpected dearomatisation reaction during studies towards the bioactive alkaloid, perophoramidine. Jo hnston,
Tetrahedron (2018), 74(26), 3339-3347.

2017 (total 33)

D. M. Dawson, V. R. Seymour, S. E. Ashbrook,
The Effects of Extraframework Species on the Structure-Based Prediction of 31P Isotropic Chemical Shifts of Aluminophosphates,
J. Phys. Chem. C 121, 28065-28076 (2017).

L. K. Broom, G. J. Clarkson, N. Guillou, J. E. Hooper, D. M. Dawson, C. C. Tang, S. E. Ashbrook, R. I. Walton,
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,
Dalton Trans. 46, 16895-16904 (2017).

A. G. M. Rankin, P. B. Webb, D. M. Dawson, J. Viger-Gravel, B. J. Walder, L. Emsley, S. E. Ashbrook,
Determining the Surface Structure of Silicated Alumina Catalysts via Isotopic Enrichment and Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy,
J. Phys. Chem. C 121, 22977-22984 (2017).

S. Sneddon, J. Kahr, A. F. Orsi, D. J. Price, P. A. Wright, S. E. Ashbrook,
Investigation of Zeolitic Imidazolate Frameworks using 13C and 15N Solid-State NMR Spectroscopy,
Solid State NMR 87, 54-64 (2017).

D. M. Dawson, R. F. Moran, S. E. Ashbrook,
A Computational Investigation of the Empirical Relationships between the Crystal Structure and 29Si Isotropic Chemical Shift in Silica Zeolites,
J. Phys. Chem. C 121, 15198-15210 (2017).

E. Hupf, Truong G. Do, A. Nordheider, M. Wehrhahn, P. Sanz Camacho, S. E. Ashbrook, E. Lork, A. M. Z. Slawin, S. Mebs, J. D. Woollins, J. Beckmann,
Selective Oxidation and Functionalization of 6-Diphenylphosphinoacenaphthyl-5-tellurenyl Species 6-Ph2P-Ace-5-TeX (X = Mes, Cl, O3SCF3). Various Types of P-E...Te(II,IV) Bonding Situations (E = O, S, Se),
Organometallics 36, 1566-1579 (2017).

G. P. M. Bignami, D. M. Dawson, V. R. Seymour, P. S. Wheatley, R. E. Morris, S. E. Ashbrook,
Synthesis, Isotopic Enrichment and Solid-State NMR Characterization of Zeolites Derived from the Assembly, Disassembly, Organisation, Reassembly Process,
J. Am. Chem. Soc. 139, 5140-5148 (2017).

R. Giovine, C. Volkringer, S. E. Ashbrook, D. M. McKay, J. Trebosc, T. Loiseau, J.-P. Amoureux, O. Lafon, F. Pourpoint,
Solid-state NMR Proves the Presence of Penta-Coordinated Sc Site in MIL-100(Sc),
Chem. Eur. J. 23, 9525-9534 (2017).

S. A. Morris, G. P. M. Bignami, Y. Tian, M. Navarro, D. S. Firth, J. Cejka, P. S. Wheatley, D. M. Dawson, W. A. Slawinski, D. S. Wragg, R. E. Morris, S. E. Ashbrook,
J In situ solid-state NMR and XRD studies of the ADOR process and the intriguing structure of zeolite IPC-6,
Nature Chem. 9, 1012-1018 (2017).

A. Orsi, D. Price, J. Kahr, R. Pillai, S. Sneddon, S. Cao, V. Benoit, M. Loskinska, D. Cordes, A. M. Z. Slawin, P. Llewellyn, I. Casey, S. E. Ashbrook, G. Maurin, P. A. Wright,
Porous Zinc and Cobalt 2-Nitroimidazoles with a Topology Type Related to Tridymite and a Layered Cobalt 2-Nitroimidazole Polymorph,
CrystEngComm 19, 1377-1388 (2017).

D. M. Dawson, J. M. Griffin, V. R. Seymour, P. S. Wheatley, S. E. Ashbrook, M. Amri, R. I. Walton, N. Guillou, T. Kurkiewicz, S. Wimperis,
A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening,
J. Phys. Chem. C 121, 1781-1793 (2017).

D. M. Dawson, R. I. Walton, S. Wimperis, S. E. Ashbrook,
The Ambient Hydration of the Aluminophosphate JDF-2 to AlPO-53(A): Insights from NMR Crystallography,
Acta. Cryst. C73, 191-201 (2017).

H. Colaux, D. M. Dawson, S. E. Ashbrook,
Investigating FAM-N Pulses for Signal Enhancement in MQMAS NMR of Quadrupolar Nuclei,
Solid State NMR 84, 89-102 (2017).

R. F. Moran, D. M. Dawson, S. E. Ashbrook,
Exploiting NMR Spectroscopy for the Study of Disorder in Solids,
Int. Rev. Phys. Chem. 36, 39-115 (2017).

M. Musa, D. M. Dawson, S. E. Ashbrook, R. E. Morris,
Ionothermal Synthesis and Characterization of CoAPO-34 Molecular Sieve,
Micro. Meso Materials 239, 336-341 (2017).

S. E. Ashbrook, G. P. M. Bignami, M. Bühl, D. B. Cordes, D. M. Dawson, R. A. Doyle, Z. Ke, F. M. Mack, A. M. Z. Slawin, I. A. Smellie,
Calculation and Experimental Measurement of NMR Parameters of Paramagnetic Phenolic Oximate Cu(II) Complexes.
Chem. Commun. 2017, 53, 10512 -10515

J. Machacek, M. Bühl, D. Hnyk,
Magnetic shieldings of monoboranes. Calculation and assessment of 11B NMR chemical shifts in BX3 and [BX4]- systems.
J. Chem. Phys. A 2017, 121, 9631-9637.

J. R. D. Montgomery, C. S. Lancefield, D. M. Miles-Barrett, K. Ackermann, B. E. Bode, N. J. Westwood, T. Lebl,
Fractionation and DOSY NMR as Analytical Tools: From Model Polymers to a Technical Lignin.
ACS Omega, in press.

K. Ackermann, C. Pliotas, S. Valera, J. H. Naismith, B. E. Bode,
Sparse labeling PELDOR spectroscopy on multimeric mechanosensitive membrane channels.
Biophys. J. 2017, 113, 1968-1978.

A. Giannoulis, M. Oranges, B. E. Bode,
Monitoring Complex Formation by Relaxation-Induced Pulse Electron Paramagnetic Resonance Distance Measurements.
ChemPhysChem, 2017, 18, 2318–2321.

K. Wang, P. Murahari, K. Yokoyama, J. S. Lord, F. L. Pratt, J. He, L. Schulz, M. Willis, J. E. Anthony, N. A. Morley, L. Nuccio, A. Misquitta, D. J. Dunstan, K. Shimomura, I. Watanabe, S. Zhang, P. Heathcote, A. J. Drew,
Temporal mapping of photochemical reactions and molecular excited states with carbon specificity
Nature Mat. 2017, 16, 467-473

Al Ma’Mari, F., Rogers, M., Alghamdi, S., Moorsom, T., Lee, S. L., Prokscha, T., Luetkens, H., Valvidare, M., Teobaldi, G., Flokstra, M. G., Stewart, R., Gargiani, P., Ali, M., Burnell, G., Hickey, B. J.; Cespedes, N. N.
Emergent magnetism at transition-metal–nanocarbon interfaces
Proc. Nat. Acad. of Sci. 114, 22, 5583-5588 (2017)

Drummond, N. J., Davies, N. O., Lovett, J. E., Miller, M. R., Cook, G., Becker, T., Becker, C. G., McPhail, D. B., Kunath, T.,
A synthetic cell permeable antioxidant protects neurons against acute oxidative stress,
Scientific Reports 2017, 7, 11857.

Claire L. Motion, Scott L. Cassidy, Paul A. S. Cruickshank, Robert I. Hunter, David R. Bolton, Hassane El Mkami, Sabine Van Doorslaer, Janet E. Lovett, Graham M. Smith,
The use of composite pulses for improving DEER signal at 94 GHz.
J. Magn. Reson. 2017, 278, 122-133

D. S. Firth, S. A. Morris, P. S. Wheatley, S. E. Russell, A. M. Z. Slawin, D. M. Dawson, A. Mayoral, M. Opanasenko, M. Polozij, J. Cejka, P. Nachtigall, R. E. Morris,
Assemby-Disassembly-Organisation-Reassembly Synthesis of Zeolites Based on cfi-Type Layers.
Chem. Mater. 2017, 29, 5605-5611

Pliotas, C.,,
Ion Channel Conformation and Oligomerization Assessment by Site-Directed Spin Labeling and Pulsed-EPR.
Methods Enzymol 2017, 594, 203-242. (Invited book chapter)

Barski, M.S., Brennan, B., Miller, O.K., Potter, J.A., Vijayakrishnan, S., Bhella, D., Naismith, J.H., Elliott, R.M., Schwarz-Linek, U.,
Rift Valley fever phlebovirus NSs protein core domain structure suggests molecular basis for nuclear filaments.
eLife 2017, 6, e29236.

P.-P. Yeh, J. E. Taylor, D. G. Stark, D. S. B. Daniels, C. Fallan, J. C. Walton, A. D. Smith,
N- to C-sulfonyl photoisomerisation of dihydropyridinones: a synthetic and mechanistic study.
Org. Biomol. Chem. 2017, 15, 8914-8922

J. C. Walton,
Radical-Enhanced Acidity: Why Bicarbonate, Carboxyl, Hydroperoxyl, and Related Radicals Are So Acidic.
J. Phys. Chem. A, 2017, 121, 7761-7767.

J. C. Walton, R. Kanada, T. Iwamoto, S. Shuto, H. Abe,
Tethered 1,2-Si-Group Migrations in Radical-Mediated Ring Enlargements of Cyclic Alkoxysilanes: An EPR Spectroscopic and Computational Investigation.
J. Org. Chem. 2017, 82, 6886-6894

J. C. Walton, T. R. McFadden, D. P. Curran,
Generation and Structure of Unique Boriranyl Radicals.
J. Am. Chem. Soc. 2017, 139, 16514.

P.-P. Yeh, J. E. Taylor, D. G. Stark, D. S. B. Daniels, C. Fallan, J. C. Walton, A. D. Smith,
N- to C-Sulfonyl Photoisomerisation of Dihydropyridinones: a Synthetic and Mechanistic Study.
Org. Biomol. Chem. 2017, 15, 8914.

Montgomery, James R. D.; Lancefield, Christopher S.; Miles-Barrett, Daniel M.; Ackermann, Katrin; Bode, Bela E.; Westwood, Nicholas J.
Fractionation and DOSY NMR as Analytical Tools: From Model Polymers to a Technical Lignin.
ACS Omega (2017), 2, 8466-8474.

2016 (total 36)

D. Rota Martir, G. J. Hedley, D. B. Cordes, A. M. Z. Slawin, D. Escudero, D. Jacquemin, T. Kosikova, D. Philp, D. M. Dawson, S. E. Ashbrook, I. D. W. Samuel, E. Zysman-Colman,
Exploring the Self-Assembly and Energy Transfer of Dynamic Supramolecular Iridium-Porphyrin Systems,
Dalton Trans. 45, 17195-17205 (2016).

A. Fernandes, D. McKay, S. Sneddon, D. M. Dawson, S. Lawson, R. Veazey, K. R. Whittle, S. E. Ashbrook,
Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography,
J. Phys. Chem. C 120, 20288-20296 (2016).

R. Kather, E. Rychagova, P. Sanz Camacho, S. E. Ashbrook, J. D. Woollins, L. Robben, E. Lork, S. Ketkov, J. Beckmann,
Increasing the Brønsted Acidity of Ph2PO2H by the Lewis Acid B(C6F5)3. Formation of an Eight-Membered Boraphosphinate Ring [Ph2POB(C6F5)2O]2,
Chem. Commun. 52, 10992-10995 (2016).

P. Sanz Camacho, D. McKay, D. M. Dawson, C. Kirst, J. R. Yates, T. F. G. Green, D. B. Cordes, A. M. Z. Slawin, J. D. Woollins, S. E. Ashbrook,
Unusual Homonuclear Intermolecular "Through-Space" J Couplings in Organochalcogen Systems,
Inorganic Chemistry, 55, 10881-10887 (2016).

S. E. Ashbrook, D. McKay,
Combining Solid-State NMR Spectroscopy with First-Principles Calculations - A Guide to NMR Crystallography,
Chem. Commun. 52, 7186-7204 (2016).

R. F. Moran, D. McKay, C. J. Pickard, A. J. Berry, J. M. Griffin, S. E. Ashbrook,
Hunting for Hydrogen: Random Structure Searching and Prediction of NMR Parameters of Hydrous Wadsleyite,
Phys. Chem. Chem. Phys. 18, 10173-10181 (2016).

S. E. Ashbrook, D. M. Dawson,
NMR Spectroscopy of Minerals and Allied Materials,
RSC Specialist Periodical Reports Nuclear Magnetic Resonance, 45, 1-52 (2016)

X.-J. Wang, S. S. Thamarath, A. Alia, B. E. Bode, J. Matysik,
The Solid-State Photo-CIDNP Effect.
Acta Phys.-Chim. Sin. 2016, 32 399-404.

S. Valera, K. Ackermann, C. Pliotas, H. Huang, J. H. Naismith, B. E. Bode,
Accurate Extraction of Nanometer Distances in Multimers by Pulse EPR.
Chem. Eur. J. 2016, 22, 4700-4703.

C. Kirst, B. E. Bode, D. B. Cordes, A. M. Z. Slawin, P. S. Nejman, K. Karaghiosoff, J. D. Woollins,
Diphosphane 2,2'-Binaphtho[1,8-de][1,3,2]dithiaphosphinine and the easy Formation of a stable Phosphorus Radical Cation.
Dalton Trans. 2016, 45, 6348-6351.

M. Bühl, S. E. Ashbrook, D. M. Dawson, R. A. Doyle, P. Hrobarik, M. Kaupp, I. A. Smellie,
Paramagnetic NMR of phenolic oxime copper complexes - a joint experimental and density functional study.
Chem. Eur. J. 2016, 22, 15328-15339 .

K. Yokoyama, J. S. Lord, P. Murahari, K. Wang, D. J. Dunstan, S. P. Waller, D. J. McPhail, A. D. Hillier, J. Henson, M. R. Harper, P. Heathcote, A. J. Drew,
The new high field photoexcitation muon spectrometer at the ISIS pulsed neutron and muon source.
Rev. Sci. Instrum. 2016, 87, 125111.

Laurence J. Taylor, Brian A. Surgenor, Piotr Wawrzyniak, Matthew J. Ray, David B. Cordes, Alexandra M. Z. Slawin, Petr Kilian,
Spontaneous Dehydrocoupling in Peri-Substituted Phosphine-Borane Adducts.
Dalton Trans. 2016, 45, 1976-1986.

M. G. Flokstra, N. Satchell, J. Kim, G. Burnell, P. J. Curran, S. J. Bending, J. F. K. Cooper, C. J. Kinane, S. Langridge, A. Isidori, N. Pugach, M. Eschrig, H. Luetkens, A. Suter, T. Prokscha, S. L. Lee,
Remotely induced magnetism in a normal metalusing a superconducting spin-valve,
Nat. Phys., 12 57-61 (2016).

Haugland, M. M., El-Sagheer, A. H., Porter, R. J., Pena, J., Brown, T., Anderson, E. A., Lovett, J. E.,
2'-Alkynylnucleotides: A Sequence- and Spin Label-Flexible Strategy for EPR Spectroscopy in DNA.
J. Am. Chem. Soc. 2016, 138,9069-9072.

Hajjaj, B., Shah, A., Bell, S., Shirran, S. L., Botting, C. H., Slawin, A. M. Z., Hulme, A. N., Lovett, J. E.,
Synthesis of Next-Generation Maleimide Radical Labels.
SynLett. 2016, 27,A-E.

Haugland, M. M., Anderson, E. A., Lovett, J. E.,
Tuning the properties of nitroxide spin labels for use in electron paramagnetic resonance spectroscopy through chemical modification of the nitroxide framework.
In: Electron Paramagnetic Resonance - Volume 25, Victor Chechik, Damien M. Murphy (Eds.), RSC Publishing, 2016.

Motion, C. L., Lovett, J. E., Bell, S., Cassidy, S. L., Cruickshank, P. A. S., Bolton, D. R., Hunter, R. I., El Mkami, H., Van Doorslaer, S., Smith, G. M.,
DEER Sensitivity between Iron Centers and Nitroxides in Heme-Containing Proteins Improves Dramatically Using Broadband High-Field EPR.
J. Phys. Chem. Lett. 2016, 7, 1411-141.

Bowen, A. M., Jones, M. W., Lovett, J. E., Gaule, T. G., McPherson, M. J., Dilworth, J. R., Timmel, C. R. and Harmer, J. R.,
Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(II) centres.
Phys. Chem. Chem. Phys. 2016, 18, 5981-5994.

R. A. Cormanich, R. Rittner, D. O'Hagan, M. Bühl,
Inter- and intramolecular CF...CO interactions on aliphatic and cyclohexane carbonyl derivatives.
J. Comput. Chem. 2016, 37, 25-33.

Z. Fang, N. Al-Muharik, A. M. Z. Slawin, M. Bühl, D. O'Hagan,,
Polar alicyclic rings: Synthesis and structure of all cis-1,2,3,4-tetrafluorocyclopentane.
Chem. Commun. 2016, 52, 5116-5119.

T. Kosikova, H. Mackenzie, D. Philp,
Probing the Limits of Selectivity in a Recognition-Mediated Reaction Network Embedded within a Dynamic Covalent Library
Chem. Eur. J. 2016, 22, 1831-1839.

A. Vidonne, T. Kosikova, D. Philp,
Exploiting recognition-mediated assembly and reactivity in [2]rotaxane formation
Chem. Sci. 2016, 7, 2592-2603.

J. E. Richards, D. Philp,
A reactive nitrone-based organogel that self-assembles from its constituents in chloroform
J. E. Richards, D. Philp Chem. Commun. 2016, 52, 4995-4998.

I. Bottero, J. Huck, T. Kosikova, D. Philp,
A synthetic replicator drives a propagating reaction-diffusion front
J. Am. Chem. Soc. 2016, 137, 6723-6726.

L. Maugeri, J. Asencio-Hernandez, T. Lebl, D. B. Cordes, A. M. Z. Slawin, M.-A. Delsuc, D. Philp,
Neutral iodotriazoles as scaffolds for stable halogen-bonded assemblies in solution
Chem. Sci. 2016, 7, 6422-6428.

L. Maugeri, E. M. G. Jamieson, D. B. Cordes, A. M. Z. Slawin, D. Philp,
pH controlled assembly of a self-complementary halogen-bonded dimer
Chem. Sci. 2016, in press (DOI: 10.1039/C6SC03696A)

L. K. Song, Z. L. Zhanglong, P. Kaur, J. M. Esquiaqui, R. I. Hunter, S. Hill, G. M. Smith, G. E. Fanucci,
Toward increased concentration sensitivity for continuous wave EPR investigations of spin-labeled biological macromolecules at high fields
J. Magn. Reson., 2016, 265, 188-196

M. A. Stevens, J. E. McKay, J. L. S. Robinson, H. EL Mkami, G. M. Smith, D. G. Norman,
The use of the Rx spin label in orientation measurement on proteins, by EPR.
Phys. Chem. Chem. Phys. 2016, 18, 5799-5806

J. C. Walton,
Functionalised Oximes: Emergent Precursors for Carbon-, Nitrogen- and Oxygen-Centred Radicals.
Molecules, 2016, 21, 63.

J. C. Walton,
Synthetic Strategies for 5- and 6-Membered Ring Azaheterocycles Facilitated by Iminyl Radicals.
Molecules 2016, 21, 660.

J. C. Walton,
A Valuable Upgrade to the Portfolio of Cycloaddition Reactions.
Angew. Chem. Int. Ed. 2016, 55, 7034-7036.

Lancefield, C.S., Rashid, G.M.M., Bouxin, F., Wasak, A., Tu, W-C., Hallett, J., Zein, S., Rodriguez, J., Jackson, S.D., Westwood, N.J., Bugg, T.D.H.,
nvestigation of the Chemocatalytic and Biocatalytic Valorization of a Range of Different Lignin Preparations: The Importance of beta-O-4 Content.
ACS Sustainable Chemistry & Engineering (2016), in press (DOI: 10.1021/acssuschemeng.6b01855)

Lancefield, C.S., Panovic, I., Deuss, P.J., Barta, K., Westwood, N.J.,
Pre-treatment of lignocellulosic feedstocks using biorenewable alcohols: towards complete biomass valorisation.
Green Chem. (2016), in press (DOI: 10.1039/C6GC02739C)

Wilkie, R. P., Neal, A. R., Johnston, C. A., Voute, N., Lancefield, C. S., Stell, M. D., Medda, F., Makiyi, E. F., Turner, E. M., Ojo, O. S., Slawin, A. M. Z., Lebl, T., Mullen, P., Harrison, D. J., Ireland, C. M., Westwood, N. J.,
Total synthesis of dehaloperophoramidine using a highly diastereoselective Hosomi-Sakurai reaction.
Chemical Communications, (2017) 52, 10747-10750.

Miles-Barrett, D.M., Neal, A.R., Hand, C., Montgomery, J.R.D., Panovic, I., Ojo, O.S., Lancefield, C.S., Cordes, D.B., Slawin, A.M.Z., Lebl, T., Westwood, N. J.,
The synthesis and analysis of lignin-bound Hibbert ketone structures in technical lignins.
Org. Biomol. Chem. (2016) 14, 10023-10030.

2015 (total 36)

V. R. Seymour, E. C. V. Eschenroeder, P. A. Wright, S. E. Ashbrook,
An NMR Crystallographic Approach to Monitoring Cation Substitution in the Aluminophosphate STA-2,
Solid State NMR (Special Edition on NMR Crystallography) 65, 64-74 (2015).

S. E. Ashbrook, M. R. Mitchell, S. Sneddon, R. F. Moran, M. de los Reyes, G. R. Lumpkin, K. R. Whittle,
New Insights into Phase Distribution, Phase Composition and Disorder in Y2(Zr,Sn)2O7 Ceramics from NMR Spectroscopy,
Phys. Chem. Chem. Phys. 17, 9049-9059 (2015).

J. Cepeda, S. Perez-Yanez, B. Garikoitz, O. Luque, P. A. Wright, S. Sneddon, S. E. Ashbrook,
Exploiting Synthetic Conditions to Promote Structural Diversity within the Scandium(III) / Pyrimidine-4,6-dicarboxylate System,
Cryst. Growth Des. 15, 2352-2363 (2015).

L. S. Kostantinova, E. A Knyazeva, A. A. Nefydov, P. S. Camacho, S. E. Ashbrook, J. D. Woollins, A. V. Zibarev, O. A. Ratkin,
Direct Synthesis of Fused 1,2,5-Selenadiazoles from 1,2,5-Thiadiazoles,
Tet. Lett. 56, 1107-1110 (2015).

A. Nordheider, E. Hupf, B. Chalmers, F. R. Knight, M. Bühl, S. Mebs, L. Checinska, E. Lork, Enno; P. Sanz Camacho, S. E. Ashbrook, K. A. Arachchige, D. Cordes, A. M. Z. Slawin, J. Beckmann, J. D. Woollins,
Peri-Substituted Phosphorus-Tellurium Systems - an Experimental and Theoretical Investigation of the P...Te Through-Space Interaction,
Inorg. Chem. 54, 2435-2446 (2015).

F. R. Knight, L. M. Diamond, K. S. Athukorala Arachchige, P. Sanz Camacho, R. A. M. Randall, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
Conformational Dependence of Through-Space Tellurium-Tellurium Spin-Spin Coupling in Peri-Substituted Bis(Tellurides),
Chem. Eur. J. 21, 3613-3627 (2015).

P. Sanz Camacho, K. S. Athukorala Arachchige, A. M. Z. Slawin, T. F. G. Green, J. R. Yates, D. M. Dawson, J. D. Woollins, S. E. Ashbrook ,
Unusual Intermolecular Through-Space J Couplings in P-Se Heterocycles,
J. Am. Chem. Soc. 137, 6172-6175 (2015).

A D. Burrows, L C. Fisher, T. J. Mays, S. P. Rigby, S. E. Ashbrook, D. M. Dawson,
Post-Synthetic Modification of Zinc Metal-Organic Frameworks Through Palladium-Catalysed Carbon-Carbon Bond Formation,
J. Organomet. Chem. 792, 134-138 (2015).

L. S. Konstntinova, I. E. Bobkova, Y. V. Nelubina, E. A. Chulanova, I. G. Irtegova, N. V. Vasilieva, P. S. Camacho, S. E. Ashbrook, G. Hua, A. M. Z. Slawin, J. D. Woollins, A. V. Zibarev and O. A. Ratkin,
[1,2,5]Selenadiazolo[3,4-b]pyrazines: Synthesis from 3,4-Diamino-1,2,5-selenadiazole and Generation of Persistent Radical Anions,
Eur. J. Org. Chem. 25, 5585-5593 (2015).

B. E. Bode, J. Matysik,
Hyperpolarisierte NMR-Spektroskopie
Nachr. Chem. 63, 323-326 (2015).

K. Ackermann, A. Giannoulis, D. B. Cordes, A. M. Z. Slawin, B. E. Bode, Assessing dimerisation degree and cooperativity in a biomimetic small-molecule model by pulsed EPR.
Chem. Commun. 51, 5257-5260 (2015).

A. Turrina, E. C. V., B. E. Bode, J. E. Collier, D. C. Apperley, P. A. Cox, J. L. Casci, P. A. Wright
Understanding the structure directing action of copper-polyamine complexes in the direct synthesis of Cu-SAPO-34 and Cu-SAPO-18 catalysts for the selective catalytic reduction of NO with NH3.
Microporous Mesoporous Mater. in press.

M. J. Morten, J. R. Peregrina, M. Figueira-Gonzalez, K. Ackermann, B. E. Bode, M. F. White, J. C. Penedo
Binding dynamics of a monomeric SSB protein to DNA: a single-molecule multi-process approach.
Nucleic Acids Res., in press.

H. Ishikawa, I. Munao, B. E. Bode, Z. Hiroi, P. Lightfoot
Na2MoO2−dF4+d – a perovskite with a unique combination of atomic orderings and octahedral tilts.
Chem. Commun. 2015, 51, 15469-15471.

S. Paul, B. E. Bode, J. Matysik, A. Alia
Photochemically Induced Dynamic Nuclear Polarization Observed by Solid-state NMR in a Uniformly 13C-isotope Labeled Photosynthetic Reaction Center.
J. Phys. Chem. B 2015, 119, 13897-13903.

N. Pushkarevsky, N. Semenov, A. Dmitriev, N. Kuratieva, A. Bogomyakov, I. Irtegova, N. Vasilieva, B. E. Bode, N. Gritsan, L. Konstantinova, J. D. Woollins, O. Rakitin, S. Konchenko, V. Ovcharenko, A. Zibarev
Synthesis and Properties of the Heterospin (S1 = S2 = 1/2) Radical-Ion Salt Bis(mesitylene)molybdenum(I) [1,2,5]Thiadiazolo[3,4-c][1,2,5]thiadiazolidyl.
Inorg. Chem. 2015, 54, 7007-7013.

R. A. Cormanich, R. Rittner, M. Bühl,
Conformational preferences of Ac-Gly-NHMe in solution.
RSC Advances 2015, 5, 13052-13060.

R. A. Cormanich, N. Keddie, R. Rittner, D. O'Hagan, M. Bühl,
Particularly strong C-H...pi interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane.
Phys. Chem. Chem. Phys. 2015, 17, 29475-29478.

R. A. Cormanich, R. Rittner, D. O'Hagan, M. Bühl,
Inter- and intramolecular CF...C=O interactions on aliphatic and cyclohexane derivatives.
J. Comput. Chem. 2015, in press (DOI: 10.1002/jcc.23918).

M. Bühl, P. DaBell, D. W. Manley, R. P. McCaughan, J. C. Walton,
Bicarbonate and Alkyl Carbonate Radicals: Structural Integrity and Reactions with Lipid Components.
J. Am. Chem. Soc. 2015, 137, 16153-16162.

Brian A. Chalmers, Michael Bühl, Kasun S. Athukorala Arachchige, Alexandra M. Z. Slawin, Petr Kilian,
A Structural, Spectroscopic and Computational Examination of the Dative Interaction in Constrained Phosphine-Stibines and Phosphine-Stiboranes
Chem. Eur. J. 2015, 21, 7520-7531

L. Anghinolfi , H. Luetkens, J. Perron, M.G. Flokstra, O. Sendetskyi, A. Suter, T. Prokscha, P.M. Derlet, S.L. Lee, L.J. Heyderman,
Thermodynamic phase transitions in a frustrated magnetic metamaterial,
Nat. Commun., 6, 8278(6) (2015).

F. Al Ma’Mari, T. Moorso, G.Teobaldi, W.Deacon, T. Prokscha, H. Luetkens, S. Lee, G. E. Sterbinsky, D.A. Arena, D. A. MacLaren, M. Flokstra, M. Ali, M. C. Wheeler, G.Burnell, B. J. Hickey, O. Cespedes,
Beating the Stoner criterion using molecular interfaces,
Nature, 524 69-74 (2015).

A. Di Bernardo, Z. Salman, X. L. Wang, M. Amado, M. Egilmez, M. G. Flokstra, A. Suter, S. L. Lee, J. H. Zhao, T. Prokscha, E. Morenzoni, M. G. Blamire, J. Linder, and J.W. A. Robinson,
Intrinsic Paramagnetic Meissner Effect Due to s-Wave Odd-Frequency Superconductivity,
Phys. Rev. X 5, 041021 (2015).

Walden M, Edwards JM, Dziewulska AM, Bergmann R, Saalbach G, Kan SY, Miller OK, Weckener M, Jackson RJ, Shirran SL, Botting CH, Florence GJ, Rohde M, Banfield MJ, Schwarz-Linek U.
An internal thioester in a pathogen surface protein mediates covalent host binding.
eLife. 2015 Jun 2;4. doi: 10.7554/eLife.06638.

Stevens, M., McKay, J., Robinson, J., El Mkami, H., Smith, G., Norman, D.
The use of The Rx Spin Label in Orientation Measurement on Proteins, by EPR.
Phys. Chem. Chem. Phys., in press (DOI: 10.1039/C5CP04753F).

El Mkami, H., Norman, D. G.
EPR Distance Measurements in Deuterated Proteins.
Methods in Enzymology, 2015, Chap. 5, 564 125-152.

J. W. Sadownik, D. Philp
A recognition-mediated reaction drives amplification within a dynamic library.
Org. Biomol. Chem. 2015, 13, 10392–10401.

T. Kosikova, N. I. Hassan, D. B Cordes, A. M. Z. Slawin, D. Philp
Orthogonal Recognition Processes Drive the Assembly and Replication of a [2]Rotaxane
J. Am. Chem. Soc. 2015, 137, 16074–16083.

D. W. Manley, J. C. Walton,
Preparative semiconductor photoredox catalysis: An emerging theme in organic synthesis.
Beilstein J. Org. Chem. 2015, 11, 1570-1582.

J. C. Walton, F. Williams,
The Games Radicals Play: Special Issue on Free Radicals and Radical Ions.
Molecules, 2015, 20, 2831-2834.

Lancefield, Christopher S.; Slawin, Alexandra M. Z.; Westwood, Nicholas J.; Lebl, Tomas,
The use of residual dipolar coupling for conformational analysis of structurally related natural products
Magnetic Resonance in Chemistry (2015), 53(6), 467-475.

Tran, F.; Lancefield, C. S.; Kamer, P. C. J.; Lebl, T.; Westwood, N. J.,
Selective modification of the beta-beta linkage in DDQ-treated Kraft lignin analysed by 2D NMR spectroscopy
Green Chemistry (2015), 17(1), 244-249.

Lancefield, C. S.; Westwood, N. J.
The synthesis and analysis of advanced lignin model polymers
Green Chemistry (2015), 17(11), 4980-4990.

Healy, Alan R.; Izumikawa, Miho; Slawin, Alexandra M. Z.; Shin-ya, Kazuo; Westwood, Nicholas J.,
Stereochemical assignment of the protein-protein interaction inhibitor JBIR-22 by total synthesis.
Angewandte Chemie, International Edition (2015), 54(13), 4046-4050.

Lancefield, Christopher S.; Ojo, O. Stephen; Tran, Fanny; Westwood, Nicholas J.
Isolation of Functionalized Phenolic Monomers through Selective Oxidation and C-O Bond Cleavage of the beta-O-4 Linkages in Lignin
Angewandte Chemie, International Edition (2015), 54(1), 258-262.

2014 (total 34)

P. S. Wheatley, P. Chlubna-Eliasova, H. Greer, W. Zhou, V. R. Seymour, D. M. Dawson, S. E. Ashbrook, A. B. Pinar, L. B. McCusker, M. Opanasenko, J. Cejka, R. E. Morris,
Zeolites with Continuously Tuneable Porosity,
Angew. Chem. 126, 1-6 (2014).

D. M. Dawson, S. E. Ashbrook,
Investigating Relationships between the Crystal Structure and 31P Isotropic Chemical Shifts in Calcined Aluminophosphates,
J. Phys. Chem. C 118 23285-23296 (2014).

S. Valera, J. E. Taylor, D. S. B. Daniels, D. M. Dawson, K. S. Athukorala Arachchige, S. E. Ashbrook, A. M. Z. Slawin, B. E. Bode,
A Practical, Modular Approach to Multi-spin Systems for Pulsed Electron Paramagnetic Resonance,
J. Org. Chem. 79, 8313-823 (2014).

H. Colaux, D. M. Dawson, S. E. Ashbrook,
Efficient Amplitude-Modulated Pulses for Triple- to Single-Quantum Coherence Conversion in MQMAS NMR,
J. Phys. Chem. A. 118, 6018-6025 (2014).

H. Y. Playford, A. C. Hannon, M. G. Tucker, D. M. Dawson, S. E. Ashbrook, R. J. Kastiban, J. Sloan, R. I. Walton,
Characterisation of Structural Disorder in gamma-Ga2O3,
J. Phys. Chem. C 118, 16188-16198 (2014).

S. E. Ashbrook, D. M. Dawson, V. R. Seymour,
Recent Developments in Solid-State NMR Spectroscopy of Microporous Materials,
Phys. Chem. Chem. Phys. 16, 8223-8242 (2014).

S. Sneddon, D. M. Dawson, C. J. Pickard, S. E. Ashbrook,
Calculating NMR Parameters in Aluminophosphates: Evaluation of Dispersion Correction Schemes,
Phys. Chem. Chem. Phys. 16, 2660-2673 (2014).

M. W. Stanford, F. R. Knight, K. S. A. Arachchige, P. Sanz Camacho, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
Probing interactions through space using spin-spin coupling.
Dalton Trans. 2014, 43, 6548-6560

K. S. A. Arachchige, P. S. Camacho, M. J. Ray, B. A. Chalmers, F. R. Knight, S. E. Ashbrook, M. Bühl, P. Kilian, A. M. Z. Slawin, J. D. Woollins,
Sterically restricted tin-phosphines, stabilized by weak intramolecular donor-acceptor interactions.
Organometallics 2014, 33, 2424-2433.

A. C. McKinlay, P. K. Allan, C. L. Renouf, M. J. Duncan, S. J. Warrender, D. M. Dawson, S. E. Ashbrook, B. Gil, B. Marszalek, T. Duren, J. J. Williams, C. Charrier, D. Mercer, S. J. Teat, R. E. Morris,
Multirate Delivery of Multiple Theapeutic Agents from Metal-Organic Frameworks,
APL Materials 2, 2124108 (2014).

D. Carnevale, S. E. Ashbrook, G. Bodenhausen,
Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate,
RSC Advances 4, 56248-56258 (2014).

S. E. Ashbrook, S. Sneddon,
New Methods and Applications in Solid-State NMR Spectroscopy of Quadrupolar Nuclei,
J. Am. Chem. Soc. 136, 15440-15456 (2014).

L. Mitchell, P. Williamson, B. Ehrlichova, V. R. Seymour, S. E. Ashbrook, N. Acerbi, M. Daturi, L. Daniels, R. I. Walton, M. L. Clarke, P. A. Wright,
Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem C-C Bond Formation and Alcohol Oxidation,
Chem. Eur. J. 51, 17185-17197 (2014).

P. S. Kerry, H. L. Turkington, K. Ackermann, S. A. Jameison, B. E. Bode,
Analysis of Influenza A Virus NS1 Dimer Interfaces in Solution by Pulse EPR Distance Measurements
J. Phys. Chem. B, 118, 10882-10888 (2014).

S. Valera, B. E. Bode,
Strategies for Synthesis of Yardsticks and Abaci for Nanometre Distance Measurements by Pulsed EPR
Molecules 19, 20227-20256 (2014).

L. M. Diamond, F. R. Knight, K. S. A. Arachchige, R. A. M. Randall, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
Bridging the gap; attractive 3c-4e interactions in peri-substituted acenaphthylenes.
Eur. J. Inorg. Chem. 2014, 1512-1523

L. Ascherl, A. Nordheider, K. S. A. Arachchige, D. B. Cordes, K. Karaghiosoff, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
The activation of Woollins' Reagent. Isolation of pyridine stabilised PhPSe2.
Chem. Commun. 2014, 50, 6214-6216.

R. A. Cormanich, A. Durie, R. Bjornsson, R. Rittner, D. O'Hagan, M. Bühl,
Density functional study of interactions between fluorinated cyclohexanes and arenes.
Helv. Chim. Acta 2014, 97, 797-807.

A. J. Durie, T. Fujiwara, R. Cormanich, M. Bühl, A. M. Z. Slawin, D. O'Hagan,
Synthesis and Elaboration of All-cis-1,2,4,5-Tetrafluoro-3-Phenylcyclohexane: A Polar Cyclohexane Motif.
Chem. Eur. J. 2014, 20, 6259-6263.

R. A. Cormanich, R. Rittner, M. P. Freitas, M. Bühl
The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluroalcohols in solution
Phys. Chem. Chem. Phys. 2014, 16, 19212-19217.

R. A. Cormanich, R. Rittner, D. O'Hagan, M. Bühl
Analysis of CF...FC interactions on cyclohexane and napthalene frameworks
J. Chem. Phys. A 2014, 118, 7901-7910.

B. A. Chalmers, M. Bühl, K. S. A. Arachchige, A. M. Z. Slawin, P. Kilian,
Geometrically Enforced Donor-Facilitated De-hydrocoupling Leading to an Isolable Arsanylidine-Phosphorane
J. Am. Chem. Soc. 2014, 136, 6247-6250

Brian A. Surgenor, Brian A. Chalmers, Kasun S. Athukorala Arachchige, Alexandra M. Z. Slawin, J. Derek Woollins, Michael Bühl, P. Kilian,
A Reactivity Profile of a Peri-substitution Stabilized Phosphanylidene-Phosphorane; Synthetic, Structural and Computational Study
Inorg. Chem. 2014, 53, 6856-6866.

Matthew J. Ray, Michael Bühl, Laurence J. Taylor, Kasun S. A. Arachchige, Alexandra M. Z. Slawin, Petr Kilian,
Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone Supported Phosphino-Phosphonium Salt
Inorg. Chem. 2014, 53, 8538-8547.

F. Tran, C. S. Lancefield, P. C. J. Lamer, T. Lebl, N. J. Westwood
Selective modification of the beta-beta linkage in DDQ-treated Kraft lignin analysed by 2D NMR spectroscopy
Green Chem. 2014, in press (DOI: 10.1039/C4GC01012D)

Dow, Jennifer M; Grahl, Sabine; Ward, Richard; Evans, Rachael; Byron, Olwyn; Norman, David G; Palmer, Tracy; Sargent, Frank;
Characterization of a periplasmic nitrate reductase in complex with its biosynthetic chaperone.
FEBS Journal 2014, 281, 246-260.

Bowman, Andrew; Hammond, Colin M; Stirling, Andrew; Ward, Richard; Shang, Weifeng; El-Mkami, Hassane; Robinson, David A; Svergun, Dmitri I; Norman, David G; Owen-Hughes, Tom;. The histone chaperones Vps75 and Nap1 form ring-like, tetrameric structures in solution.
Nucleic acids research 2014, 42, 6038-6051.

El Mkami, Hassane; Ward, Richard; Bowman, Andrew; Owen-Hughes, Tom; Norman, David G;
The spatial effect of protein deuteration on nitroxide spin-label relaxation: Implications for EPR distance measurement.
J. Magn. Reson. 2014, 248 2014, 36-41.

Hammond, Colin M; Owen-Hughes, Tom; Norman, David G;
Modelling multi-protein complexes using PELDOR distance measurements for rigid body minimisation experiments using XPLOR-NIH.
Methods 2014, 70, 139-153.

Houssen, W.E., Bent, A.F., McEwan, A.R., Pieiller, N., Tabudravu, J., Koehnke, J., Mann, G., Adaba, R.I., Thomas, L., Hawas, U.W., Liu, H., Schwarz-Linek, U., Smith, M.C., Naismith, J.H., Jaspars, M.
An Efficient Method for the In Vitro Production of Azol(in)e-Based Cyclic Peptides.
Angew. Chem. Int. Ed. Engl. 53, 14171-14174 (2014).

Mann, G,. Koehnke, J., Bent, A.F., Graham, R., Houssen, W., Jaspars, M., Schwarz-Linek, U., Naismith, J.H.
The structure of the cyanobactin domain of unknown function from PatG in the patellamide gene cluster.
Acta Cryst. F, Struct. Biol Commun. 70:1597-1603 (2014).

J. C. Walton
The Oxime Portmanteau Motif: Released Heteroradicals Undergo Incisive EPR Interrogation and Deliver Diverse Heterocycles.
Acc. Chem. Res. 2014, 47, 1406-1416.

D. W. Manley, A. Mills, C. O'Rourke, A. M. Z. Slawin, J. C. Walton,
Catalyst-Free Photoredox Addition-Cyclisations: Exploitation of Natural Synergy between Aryl Acetic Acids and Maleimide.
Chem. Eur. J. 2014, 20, 5492-5500.

2013 (total 48)

D. M. Dawson, L. E. Jamieson, M. I. H. Mohideen, A. C. McKinlay, I. A. Smellie, R. Cadou, N. S. Keddie, R. E. Morris, S. E. Ashbrook,
High-Resolution Solid-State 13C NMR: A Powerful Tool for the Study of Paramagnetic Metal-Organic Frameworks and Medically-Relevant Guests.
Phys. Chem. Chem. Phys. 15, 919-929 (2013).

K. E. Johnston, M. R. Mitchell, F. Blanc, P. Lightfoot and S. E. Ashbrook,
A Structural Study of La1-xYxScO3, Combining Neutron Diffraction, Solid-State NMR and First-Principles DFT Calculations,
J. Phys. Chem. C, 117, 2252-2265 (2013).

J. M. Griffin, A. J. Berry, D. J. Frost, S. Wimperis and S. E. Ashbrook,
Structural Chemistry of Water in the Inner-Earth: A Solid-State NMR Study of Hydrous Wadsleyite.
Chem. Sci., 4, 1523-1538 (2013).

S. E. Ashbrook and D. M. Dawson,
Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids.
Acc. Chem. Res., 46, 1964-1974 (2013).

P. Lightfoot, S. E. Ashbrook and M. Peel,
Unusual Phase Behaviour in the Piezooelectric Perovskite System, LixNa1-xNbO3,
Inorg. Chem. 52, 8872-8880 (2013).

V. R. Seymour, E. C. V. Eschenroeder, M. Castro, P. A. Wright and S. E. Ashbrook,
Application of NMR Crystallography to the Determination of the Mechanism of Charge-Balancing in Organocation-Templated AlPO STA-2,
Cryst. Eng. Chem. 15, 8668-8679 (2013).

V. Haquin, M. Etienne, C. Daiguebonne, S. Freslon, G. Calvez, K. Bernot, L. Le Polles, S. E. Ashbrook, M. R. Mitchell, J.-C. Bünzli, S. V. Eliseeva, O. Guillou,
Color and Brightness Tuning in Heteronuclear Lanthanide Terephthalate Coordination Polymers,
Eur. J. Inorg. Chem. 3464-3476 (2013).

W. J. Roth, P. Nachtigall, R. E. Morris, P. S. Wheatley, V. R. Seymour, S. E. Ashbrook, P. Chlubna, L. Grajciar, M. Polozij, A. Zukal, O. Shvets, and J. Cejka,
A Family of Complex Zeolites with Controlled Pore Size Prepared through a 'Top Down' Method,
Nature Chemistry, 5, 628-633 (2013).

J. M. Griffin and S. E. Ashbrook,
Solid-State NMR of High-Pressure Silicates in the Earth's Mantle,
Ann. Rep. NMR Spectrosc. 79, 241-332 (2013).

M. de los Reyes, K. R. Whittle, S. E. Ashbrook, Martin R. Mitchell, Z. Zhang, L.-Y. Jang G. R. Lumpkin,
The Pyrochlore to Defect Fluorite Phase Transition in Y2Sn2-xZrxO7,
RSC Advances, 3, 5090-5099 (2013).

M. Harunsani, D. Woodward, M. D. Peel, S. E. Ashbrook R. I. Walton,
Investigation of the Hydrothermal Crystallisation of the Perovskite Solid Solution NaCe1–xLaxTi2O6 and its Defect Chemistry,
J. Solid State Chem. 207, 117-125 (2013).

A. Giannoulis, R. Ward, E. Branigan, J. H. Naismith, B. E. Bode,
PELDOR in rotationally symmetric homo-oligomers.
Mol. Phys. 111, 2845-2854 (2013).

B. E. Bode, S. S. Thamarath, K. B. Sai Sankar Gupta, A. Alia, G. Jeschke, J. Matysik,
The solid-state photo-CIDNP effect and its analytical application. In: Hyperpolarization methods in NMR spectroscopy
Top. Curr. Chem. 2013, 338, 105-122.

F. R. Knight, R. A. M. Randall, T. L. Roemmele, R. T. Boere. B. E. Bode, L. Crawford, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
Electrochemically Informed Synthesis: Oxidation versus Coordination of 5, 6-Bis (phenylchalcogeno) acenaphthenes.
ChemPhysChem 14, 3199-3203 (2013)

R. Bjornsson, M. Bühl,
Electric field gradients of transition metal complexes: Basis set uncontraction and scalar relativistic effects
Chem. Phys. Lett. 2013, 559, 112-116.

M. Bühl, F. R. Knight, A. Kristkova, I. Malkin Ondik, O. L. Malkina, R. A. M. Randall, A. M. Z. Slawin, J. D. Woollins,
Weak Te,Te Bonding Through the Looking Glass of NMR Spin-Spin Coupling
Angew. Chem. Int. Ed. 2013, 52, 2495-2498.

D. Hnyk, J. Holub, A. Ruzicka, Z. Padelkova, M. Bühl,
Expanding the structural chemistry of the weakly-coordinating closo-carborane CB11H12-: its monoiodo derivatives with and without C5v symmetry.
Struct. Chem. 2013, 24, 927-932.

J. C. Davis, M. Bühl, K. R. Koch
Probing isotope shifts in103Rh and 105Pt NMR Spectra with density functional theory.
J. Phys. Chem. A, 2013, 117, 8054-8064.

C. G. E. Fleming, A, M. Z. Slawin, K. S. A. Arachchige, R. Randall, M. Bühl, P. Kilian,
Synthetic and computational study of geminally bis- (supermesityl) substituted phosphorus compounds
Dalton Trans. 2013, 42, 1437-1450.

M. A. Ortuno, L. Castro, M. Bühl,
Computational Insight into 103Rh Chemical Shift-Structure Correlations in Rhodium-Bis(Phosphine) Complexes.
Organometallics 2013, 32, 6437-6444.

K Yokoyama, P Murahari, P Heathcote, L Nuccio, J S Lord, N A Morley, A J Drew,
Future directions of muSR-laser excitation
Physica Scripta 2013, 88, 068511.

M. J. Ray, R. A. M. Randall, K. S. A. Arachchige, A. M. Z. Slawin, M. Bühl, T. Lebl, P. Kilian,
Synthetic, Structural, NMR and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine, its Chalcogenides and Transition Metal Complexes.
Inorg. Chem. 2013, 52, 4346-4359.

M. J. Ray, A. M. Z. Slawin, M. Bühl, P. Kilian,
peri-Substituted Phosphino-Phosphonium Salts: Synthesis and Reactivity
Organometallics 2013, 32, 3481–3492.

C. A. Urbina-Blanco, A. Poater, T. Lebl, S. Manzini, A. M. Z. Slawin, L. Cavallo and S. P. Nolan,
The Activation Mechanism of Ru-Indenylidene Complexes in Olefin Metathesis
Journal of the American Chemical Society 135, 7073-7079 (2013).

S. Tin, J. A. Fuentes, T. Lebl and M. L. Clarke,
The Stability of Imidazolidinones is the Primary Influence on the Catalytic Activity of Proline Amides and Proline Sulfonamides in Enamine Catalysis Using Alkyl Aldehyde Substrates
European Journal of Organic Chemistry 141-147 (2013).

L. C. Morrill, J. Douglas, T. Lebl, A. M. Z. Slawin, D. J. Fox and A. D. Smith,
Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Chemical Science 4, 4146-4155 (2013).

S. M. Leckie, C. Fallan, J. E. Taylor, T. B. Brown, D. Pryde, T. Lebl, A. M. Z. Slawin and A. D. Smith,
Enantioselective NHC-Catalysed Formal [4+2] Cycloaddition of Alkylarylketenes with beta,gamma-Unsaturated alpha-Ketophosphonates
Synlett 24, 1243-1249 (2013).

S. M. Leckie, T. B. Brown, D. Pryde, T. Lebl, A. M. Z. Slawin and A. D. Smith,
NHC-mediated enantioselective formal [4+2] cycloadditions of alkylarylketenes and beta,gamma-unsaturated alpha-ketocarboxylic esters and amides
Organic & Biomolecular Chemistry 11, 3230-3246 (2013).

E. Gould, T. Lebl, A. M. Z. Slawin, M. Reid, T. Davies and A. D. Smith,
The development of highly active acyclic chiral hydrazides for asymmetric iminium ion organocatalysis
Organic & Biomolecular Chemistry 11, 7877-7892 (2013).

D.O.G. Heron,S. J. Ray, S. J. Lister, C. M. Aegerter, H. Keller, P. H. Kes, G. I. Menon, S. L. Lee,
Muon-Spin Rotation Measurements of an Unusual Vortex-Glass Phase in the Layered Superconductor Bi2.15Sr1.85CaCu2O8+d
Phys. Rev. Lett. 110 107004 (2013)

Janet E Lovett, Rachel JM Abbott, Pietro Roversi, Steven Johnson, Joseph JE Caesar, Marianna Doria, Gunnar Jeschke, Christiane R Timmel, Susan M Lea,
Investigating the structure of the factor B vWF-A domain/CD55 protein–protein complex using DEER spectroscopy: successes and pitfalls
Mol. Phys. 2013, 111, 2865-2872

Zoltner, M., Norman, D.G., Fyfe, P.K., El Mkami, H., Palmer, T., Hunter, W.N.,
The architecture of EssB, a Type VII secretion system integral membrane component, derived by combining crystallography and PELDOR spectroscopy.
Structure 2013, 21, 595.

Zhang, W., Tyl, M., Ward, R., Sobott, F., Maman,J., Murthy, A.S., Watson, A.A., Fedorov, O., Bowman, A., Owen-Hughes, T., EL Mkami, H., Murzina, N.V., Norman, D.G., Laue, E.D.
Structural plasticity of histones H3-H4 facilitates their allosteric exchange between RbAp48 and ASF1.
Nature Structural & Molecular Biology 2013, 20, 29-U43

P. W. Chia, D. Bello, A. M. Z. Slawin, D. O'Hagan
Fluorinated 5- and 7- membered carbacycle motifs by reaction of difluorocarbene with acetylene ethers.
Chem. Commun., 2013, 49, 2189 - 2191.

R. Wadoux, X. Lin, N. Keddie, D. O'Hagan
Chiral fluoroacetate: Synthesis of (R)- and (S)- [2H1]-fluoroacetate in high enantiopurity.
Tetrahedron Asymmetry, 2013, 214, 719-723.

M. J. Corr, D. O'Hagan
Fluorosugars: An improved synthesis of the 2,3,4-trideoxy-2,3,4-trifluoro hexose analogue of D-Glucose
J. Fluorine Chem., 2013, 155, 72-77.

C. A. Urbina-Blanco, M. Skibinski, D. O'Hagan, S. P. Nolan
Accelerating Influence of the gem-Difluoromethylene Group in a Ring-Closing Olefin Metathesis reaction.
Chem. Commun., 2013, 49, 7201-7203.

M. Skibinski, C. A. Urbina-Blanco, A. M. Z. Slawin, S. P. Nolan, D. O'Hagan
Synthesis and structure of large difluoromethylene containing alicycles by ring closing metathesis (RCM).
Org. Biol. Chem, 2013, 11, 8209-8213.

Y. Wang, R. Callejo, A. M. Z. Slawin, D. O'Hagan, S. P. Nolan
The difluoromethylene (CF2) group in aliphatic chains: Synthesis and conformational preference of palmitic acids and nonadecane containing CF2 groups.
Beilstein. J. Org. Chem., 2014, 10, 18-25.

Reginsson, G. W.; Shelke, S.; Rouillon, C.; White, M. F.; Sigurdsson, S. T.; Schiemann, O.
Protein-Induced Changes in DNA Structure and Dynamics Observed with Non-Covalent Site-Directed Spin-Labelling and PELDOR
Nucl. Acids Res. 2013, 41, e11.

N. C. K., G. W. Reginsson, O. Schiemann, S. T. Sigurdsson
Measurements of short distances between trityl spin labels with CW EPR, DQC and PELDOR
Phys. Chem. Chem. Phys., 2013, 15, 19673 - 19685.

G. Hagelueken, D. Abdullin, R. Ward, O. Schiemann,
In Silico Spin Labelling, Trilateration and Distance-Constrained Rigid Body Docking in PyMOL
Mol. Phys. 2013, 111, 2757 - 2766.

Ward, R.A, Schiemann, O.,
Interspin Distance Determination by EPR, in: Encyclopedia of Biophysics (Eds. Roberts, E., Gordon, C.K.) 2013, 1116-1123.

Reginsson, G.W., Schiemann, O.,
Spin Labeling of DNA and RNA, in: Encyclopedia of Biophysics (Eds. Roberts, E., Gordon, C.K.) 2013, 2429-2431.

Koehnke J, Bent AF, Zollman D, Smith K, Houssen WE, Zhu X, Mann G, Lebl T, Scharff R, Shirran S, Botting CH, Jaspars M, Schwarz-Linek U, Naismith JH.
The cyanobactin heterocyclase enzyme: a processive adenylase that operates with a defined order of reaction.
Angew Chem Int Ed Engl. 2013, 52, 13991-6

R. T. McBurney and J. C. Walton,
Interplay of Ortho- with Spiro-Cyclisation During Iminyl Radical Closures onto Arenes and Heteroarenes.
Beilstein J. Org. Chem. 2013, 9, 1083-1092.

R. T. McBurney and J. C. Walton,
Dissociation or Cyclization: Options for a Triad of Radicals Released from Oxime Carbamates.
J. Am. Chem. Soc. 2013, 135, 7349-7354.

R. T. McBurney, A. Eisenschmidt, A. M. Z. Slawin and J. C. Walton,
Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors.
Chem. Sci. 2013, 4, 2028-2035.

2012 (total 44)

M. R. Mitchell, D. Carnevale, R. Orr, K. R. Whittle and S. E. Ashbrook,
Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations,
J. Phys. Chem C, 116, 4273-4286 (2012).

M. T. Wharmby, G. Pearce, J. P. Mowat, J. M. Griffin, S. E. Ashbrook, P. A. Wright, L. H. Schilling, N. Stock, S. Chavin, S. Bordiga, E. Garcia, G. Pirngruber, M. Vreeke and L. Gora,
Synthesis and Crystal Chemistry of the STA-12 Family of N,N'-piperazinebis(methylenephosphonates) and Applications of STA-12(Ni) in the Separation of Gases,
Micro and Meso Mater, 157, 3-17 (2012).

J. P. S. Mowat, V. R. Seymour, J. M. Griffin, S. P. Thompson, A. M. Z. Slawin, D. Fairen-Jimenez, T. Duren, S. E. Ashbrook, P. A. Wright
A Novel Structural Form of MIL-53 Observed for the Scandium Analogue and its Response to Temperature variation and CO2 Adsorption,
Dalton Trans., 41, 3937-3941 (2012).

J. M. Griffin, L. Clark, V. R. Seymour, D. W. Aldous, D. M. Dawson, D. Iuga, R. E. Morris, S. E. Ashbrook,
Ionothermal synthetic routes to efficient 17O enrichment and solid-state NMR of oxide-based materials using microliter quantities of labelled water.
Chem. Sci. 3, 2293-2300 (2012).

M. D. Peel, S. P. Thompson, A. Daoud-Aladine, S. E. Ashbrook, P. A. Wright,
New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO3.
Inorg. Chem. 51, 6876-6889 (2012).

F. R. Knight, R. A. M. Randall, K. S. A. Arachchige, L. Wakefield, J. M. Griffin, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
Noncovalent Interactions in Peri-Substituted Chalconium Acenaphthene and Naphthalene Salts: A Combined Experimental, Crystallographic, Computational, and Solid-State NMR Study.
Inorg. Chem. 2012, 51, 11087-11097.

C. Bonhomme, C. Gervais, F. Babonneau, C. Coelho, F. Pourpoint, T. Azais, S. E. Ashbrook, J. M. Griffin, J. R. Yates, F. Mauri and C. J. Pickard,
First-Principles Calculation of NMR Parameters Using the GIPAW (Gauge Including Projector Augmented Wave) Method: a Chemistry Point of View.
Chem. Rev. 112, 5733-5779 (2012).

M. Amri, S. E. Ashbrook, D. M. Dawson, J. M. Griffin, R. I. Walton and S. Wimperis,
A Multinuclear Solid-State NMR Study of Templated and Calcined Chabazite-Type GaPO-34.
J. Phys. Chem. C 116, 15048-15057 (2012).

E. Davies, M. J. Duer, S. E. Ashbrook and J. M. Griffin,
Applications of NMR Crystallography to Problems in Biomineralisation: A Refinement of the Crystal Structure and 31P Solid-State NMR Spectral Assignment of Octacalcium Phosphate.
J. Am. Chem. Soc. 134, 12508-12515 (2012).

S. S. Thamarath, B. E. Bode, S. Prakash, K. B. S. S. Gupta, A. Alia, G. Jeschke, J. Matysik
Electron Spin Density Distribution in the Special Pair Triplet of Rhodobacter sphaeroides R26 Revealed by Magnetic Field Dependence of the Solid-State Photo-CIDNP Effect
J. Am. Chem. Soc., 2012, 134, 5921-5930.

J. Cao, R. Bjornsson, M. Bühl, T. van Mourik,
Modelling zwitterions in solution: 3-amino-gamma-aminobutyric acid (3F-GABA)
Chem. Eur. J., 2012, 18, 184-195.

R. Bjornsson, M. Bühl,
Modelling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid
J. Chem. Theor. Comput. 2012, 8, 498-508.

M. P. Freitas, M. Bühl, D. O'Hagan,
1,2-Difluoroethane: The angular dependance on 1JCF coupling constants is independent of hyperconjugation.
Chem. Commun. 2012, 48, 2433-2435.

M. P. Freitas, M. Bühl, D. O'Hagan, R. A. Cormanich, C. F. Tormena
Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane.
J. Phys. Chem. A, 2012, 116, 1677-1682.

J. C. Davis, M. Bühl, K. R. Koch
On the Origin of 35/37Cl Isotope Effects on 105Pt NMR Spectra. A DFT Study
J. Chem. Theor. Comput. 2012, 8, 1344-1350.

M. P. Freitas, M. Bühl
Density functional study of the one-bond C-F coupling constant in alpha-fluorocarbonyl and alpha-fluorosulfonyl compounds.
J. Fluorine Chem. 2012, 140, 82-87.

T. Berthold, E. Donner von Gromoff, S. Santabarbara, P. Stehle, G. Link, O. G. Poluektov, P. Heathcote, C. F. Beck, M. C. Thurnauer, G. Kothe
Exploring the Electron Transfer Pathways in Photosystem I by High-Time-Resolution Electron Paramagnetic Resonance: Observation of the B-Side Radical Pair P700+A1B- in Whole Cells of the Deuterated Green Alga Chlamydomonas reinhardtii at Cryogenic Temperatures.
J. Am. Chem. Soc. 2012, 134, 5563-5576.

B. A. Surgenor, M. Bühl, A. M. Z. Slawin, J. D. Woollins, P. Kilian Isolable Phosphanylidene Phosphorane with a Sterically Accessible Two-Coordinate Phosphorus Atom.
Angew. Chem. Int. Ed. 2012, 51, 10150-10153.

C. S. Lancefield, L. N. Zhou, T. Lebl, A. M. Z. Slawin, N. J. Westwood,
The Synthesis of Melohenine B and a Related Natural Product.
Org. Lett. 14, 6166-6169 (2012).

G. Hagelueken, H. X. Huang, B. R. Clarke, T. Lebl, C. Whitfield, J. H. Naismith, Structure of WbdD: a bifunctional kinase and methyltransferase that regulates the chain length of the O antigen in Escherichia coli O9a.
Molecular Microbiology 86, 730-742 (2012).

L. Pirrie, A. R. McCarthy, L. L. Major, V. Morkunaite, A. Zubriene, D. Matulis, S. Lain, T. Lebl, N. J. Westwood, Discovery and Validation of SIRT2 Inhibitors Based on Tenovin-6: Use of a H-1-NMR Method to Assess Deacetylase Activit.
Molecules 17, 12206-12224 (2012).

Y. Wang, P. Kirsch, T. Lebl, A. M. Z. Slawin, D. O'Hagan,
The preferred conformation of erythro- and threo-1,2-difluorocyclododecanes.
Beilstein J. Org. Chem. 8, 1271-1278 (2012).

E. Richmond, N. Duguet, A. M. Z. Slawin, T. Lebl, A. D. Smith,
Asymmetric Pericyclic Cascade Approach to Spirocyclic Oxindoles.
Org. Lett. 14, 2762-2765 (2012).

C. Joannesse, C. P. Johnston, L. C. Morrill, P. A. Woods, M. Kieffer, T. A. Nigst, H. Mayr, T. Lebl, D. Philp, R. A. Bragg, A. D. Smith,
Isothiourea-Mediated Asymmetric O- to C-Carboxyl Transfer of Oxazolyl Carbonates: Structure-Selectivity Profiles and Mechanistic Studies
Chem. Eur. J. 18, 2398-2408 (2012).

A. J. Durie, A. M. Z. Slawin, T. Lebl, D. O'Hagan,
The Synthesis of eta-1,2,3,4,5,6-Hexafluorocyclohexane (Benzene Hexafluoride) from Benzene.
Angew. Chem. Int. Ed. 51, 10086-10088 (2012).

A. J. Durie, A. M. Z. Slawin, T. Lebl, P. Kirsch, D. O'Hagan,
Fluorocyclohexanes: synthesis and structure of all-syn-1,2,4,5-tetrafluorocyclohexane.
Chem. Comm. 48, 9643-9645 (2012).

C. Simal, T. Lebl, A. M. Z. Slawin, A. D. Smith,
Dihydropyridones: Catalytic Asymmetric Synthesis, N- to C-Sulfonyl Transfer, and Derivatizations
Angew. Chem. Int. Ed. 51, 3653-3657 (2012).

L. C. Morrill, T. Lebl, A.M.Z. Slawin, A. D. Smith,
Catalytic asymmetric alpha-amination of carboxylic acids using isothioureas
Chem. Sci. 3, 2088-2093 (2012).

De la Mora, E., Lovett, J. E., Blandord, C. F., Garman, E. F., Valderrama, B., Rudino-Pinera, E.
Structural changes caused by radiation-induced reduction and radiolysis: the effect of X-ray absorbed dose in a fungal multicopper oxidase.
Acta Cryst. D 2012, 68, 564-577.

Orwick-Rydmark, M., Lovett, J. E., Graziadei,A., Lindholm, L., Hicks, M. R., Watts, A.
Detergent-free incorporation of a seven-transmembrane receptor protein into nanosized bilayer lipodisq particles for functional and biophysical studies.
Nano Lett. 2012, 12, 4687-4692.

Lovett, J. E., Lovett, B. W., Harmer, J.
DEER-Stitch: Combining three- and four-pulse DEER measurements for high sensitivity, deadtime free data.
J. Magn. Reson. 2012, 223, 98-106.

L. Urnavicius, S. A. McPhee, D. M. J. Lilley, D. G. Norman
The Structure of Sulfoindocarbocyanine 3 Terminally Attached to dsDNA via a Long, Flexible Tether.
Biophysical Journal 2012, 102, 561-568.

Reginsson, G.W.; Kunjir, N.C.; Sigurdsson, S.T.; Schiemann, O.
Trityl Radicals: Spin Labels for Nanometer Distance measurements
Chem. Eur. J. 2012, 18, 13580.

Pliotas, C.; Ward, R.; Branigan, E.; Rasmussen, A.; Hagelueken, G.; Huang, H.; Black, S. S.; Booth, I. R.; Schiemann, O.; Naismith, J. H.
Conformational State of the MscS mechanosensitive Channel in solution revealed by PELDOR Spectroscopy
Proc. Natl. Acad. Sci. USA 2012, 109, E2675-E2682.

El Mkami, H.; Mohideen, I.M.H.; Pal, C.; MacKinnlay, A.; Schiemann, O.; Morris, R.E.
EPR and magnetic studies of a novel copper metal orgainc framework (STAM-1)
Chem. Phys. Lett. 2012, 544, 17-21.

Reginsson, G. W.; Hunter, R. I.; Cruickshank, P. A. S.; Bolton, D. R.; Sigurdsson, S. T.; Smith, G. M.; Schiemann, O.
W-Band PELDOR with 1kW Microwave Power: Molecular Geometry, Flexibility and Exchange Coupling
J. Magn. Reson. 2012, 216, 175-182.

Hagelüken, G.; Ward, R.; Naimsith, J. H.; Schiemann, O.
MtsslWizard: In silico Spin-Labelling and Generation of Distance Distributions in PyMOL
Appl. Magn. Reson. 2012, 42, 377-391.

Schiemann, O.
EPR Spektroskopie an Biologischen Systemen
in: Bioanalytik (Editors: Lottspeich, F.; Engels, J. W.; Lay, S. Z.) 3rd revised Edition, Elsevier/Spektrum Akademischer Verlag 2012, pp. 441-460 (book chapter).

Ward, R.; Schiemann, O.
EPR-based distance measurements in Oligonucleotides
in: Structure and Bonding (Editors: Timmel, C., Harmer, J.), Springer Verlag, 2012, DOI: 10.1007/430_2012_76 (book chapter).

P.W. Chia, M.R. Livesey, A.M.Z. Slawin, T. van Mourik, D.J.A. Wyllie, D. O'Hagan
3-Fluoro-N-methyl-D-aspartic acid (3F-NMDA) stereoisomers as conformational probes for exploring agonist binding at NMDA receptors.
Chem. Eur. J. 2012, 18, 8813-8819.

J. C. Walton
Analysis of Radicals by EPR, in: Encyclopedia of Radicals in Chemistry, Biology and Materials.
in: C. Chatgilialoglu and A. Studer (eds). John Wiley & Sons Ltd, Chichester, UK, 2012, pp 147-174.

R. T. McBurney, A. D. Harper, A. M. Z. Slawin, J. C. Walton
An all-purpose preparation of oxime carbonates and resultant insights into the chemistry of alkoxycarbonyloxyl radicals.
Chem. Sci. 2012, 3, 3436-3444.

D. W. Manley, R. T. McBurney, P. Miller, R. F. Howe, S. Rhydderch, J. C. Walton
Unconventional titania photocatalysis: direct deployment of carboxylic acids in alkylations and annulations.
J. Am. Chem. Soc. 2012, 134, 13580-13583.

2011 (total 35)

J. P. S. Mowat, S. R. Miller, J. M. Griffin, V. R. Seymour, S. E. Ashbrook, S. P. Thompson, D. Fairen-Jimenez, A.-M. Banu, T. Duren and P. A. Wright,
Structural Chemistry, Monoclinic-to-Orthorhombic Phase Transition and CO2 Adsorption Behaviour of the Small Pore Scandium Terephthalate, Sc2(O2CC6H4CO2)3 and its Nitro- and Amino-Functionalised Derivatives,
Inorg. Chem. 50, 10844-10858 (2011).

J. M. Griffin, A. J. Berry and S. E. Ashbrook,
Observation of "Hidden" Magnesium: First-Principles Calculations and 25Mg Solid-State NMR of Enstatite,
Solid State Nucl. Magn. Reson. 40, 91-99 (2011).

J. M. Griffin, F. Knight, G. Hua, J. Ferrara, S. Hogan, J. D. Woollins and S. E. Ashbrook,
77Se Solid-State NMR of Inorganic and Organoselenium Systems: A Combined Experimental and Computational Study,
J. Phys. Chem. C 115, 10859-10872 (2011).

A. L. Picone, S. J. Warrender, A. M. Z. Slawin, D. M. Dawson, S. E. Ashbrook, P. A. Wright, S. P. Thompson, L. Gaberova, P. L. Lewellyn, B. Moulin, A. Vimont, M. Daturi, M. B. Park, S. K. Sung, I. S. Nam and S. B. Hong,
A Co-templating Route to the Synthesis of Cu SAPO STA-7, An Active Catalyst for the Selective Catalytic Reduction of NO
Microporous & Mesoporous Materials 146, 36-47 (2011).

K. E. Johnston, J. M. Griffin, R. I. Walton, D. M. Dawson, P. Lightfoot and S. E. Ashbrook,
93Nb NMR and DFT Investigation of the Polymorphs of NaNbO3,
Phys. Chem. Chem. Phys. 13, 7565-7576 (2011).

N. S. Barrow, J. R. Yates, S. A. Feller, D. Holland, S. E. Ashbrook, P. Hodgkinson and S. P. Brown,
Towards Homonuclear J Solid-State NMR Correlation Experiments for Half-Integer Quadrupolar Nuclei: Experimental and Simulated 11B MAS Spin-Echo Dephasing and Calculated 2JBB Coupling Constants for Lithium Diborate,
Phys. Chem. Chem. Phys. 13, 5778-5789 (2011).

J. P. S. Mowat, S. R. Miller, A. M. Z. Slawin V. R. Seymour, S. E. Ashbrook, P. A. Wright,
Synthesis, Characterisation and Adsorption Properties of Microporous Scandium Carboxylates with Rigid and Flexible Frameworks,,
Micro and Meso Mater. 142, 322-333 (2011).

G. Hua, J. M. Griffin, S. E. Ashbrook, A. M. Z. Slawin and J. D. Woollins,
Angew. Chem. 123, 4209-4212 (2011).

M. I. H. Mohideen, B. Xiao, P. S. Wheatley, Y. Li, A. M. Z. Slawin, D. W. Aldous, N. F. Cessford, T. Duren, X. Zhao, R. Gill, K. M. Thomas, J. M. Griffin, S. E. Ashbrook and R. E. Morris,
Protecting Group and Pore-Discriminating Adsorption Properties of a Hydrophilic-Hydrophobic Metal-Organic Framework,
Nature Chem. 3, 304-310 (2011).

M. R. Mitchell, S. W. Reader, K. E. Johnston, C. J. Pickard. K. R. Whittle and S. E. Ashbrook,
119Sn MAS NMR and First-Principles Calculations for the Investigation of Disorder in Stannate Pyrochlores,
Phys. Chem. Chem. Phys. 13, 488-497 (2011).

I. Bottero, B. Bonelli, S. E. Ashbrook, P. A. Wright, W. Zhou, M. Armandi and E. Garone,
Synthesis and Characterization of Hybrid Organic/Inorganic Nanotubes of the Imogolite Type,
Phys. Chem. Chem. Phys. 13, 744-750 (2011).

G. Jeschke, B. C. Anger, B. E. Bode, J. Matysik,
Theory of Solid-State Photo-CIDNP in the Earth Magnetic Field,
J. Phys. Chem. A. 2011, 115, 9919-9928.

B. E. Bode, R. Dastvan, T. F. Prisner,
Pulsed Electron-Electron Double Resonance (PELDOR) Distance Measurements in Detergent Micelles,
J. Magn. Reson. 2011, 211, 11-17.

R. Bjornsson, H. Früchtl, M. Bühl,
51V NMR parameters of VOCl3: Static and dynamic density functional study from the gas phase to the bulk ,
Phys. Chem. Chem. Phys. 2011, 13, 619-627.

M. Bühl,
Chem. Eur. J., 2011, 17, 3757-3578 (communication).

M. Bühl, T. van Mourik,
NMR spectroscopy: Quantum-chemical calculations.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2011, 1, 634-647.

M. Bühl, P. Kilian,J. D. Woollins,
Prediction of a New Delocalised Bonding Motif between Group 15 or Group 16 Atoms.
ChemPhysChem, 2011, 12, 2405-2408 (communication).

P. Kilian, F. R. Knight, J. D. Woollins,
Synthesis of Ligands Based on Naphthalene Peri-Substituted by Group 15 and 16 Elements and Their Coordination Chemistry
Coord. Chem. Rev., 2011, in press.

D. M. Upulani K. Somisara, M. Bühl, T. Lebl, Neville V. Richardson, Alexandra M. Z. Slawin, J. Derek Woollins, P. Kilian
1,2-Diphosphaacenaphthene 1,2-dications, Synthetic, Stereochemical and Computational Study of the Stabilising Role of Naphthalene-1,8-diyl Backbone
Chem Eur. J., 2011, 17, 2666-2677.

P. Kilian, Fergus R. Knight, J. Derek Woollins
Naphthalene and related systems peri-substituted by Group 15 and 16 elements
Chem Eur. J., in press (DOI: 10.1002/chem.201001750).

P. L. Ascough, M. I. Bird, S. M. Francis, T. Lebl,
Alkali extraction of archeological and geological charcoal: evidence for diagenetic degradation and formation of humic acids,
J. Arch. Sci. 38, 69-78 (2011).

A. M. Jones, G. Liu, M. M. Lorion, S. Patterson, T. Lebl, A. M. Z. Slawin, N. J. Westwood,
Asymmetric Catalytic Oxidative Cleavage of Polycyclic Systems: The Synthesis of Atropisomeric Diazonanes and Diazecanes,
Chem. Eur. J., 17, 5714-5718 (2011).

J. A. Fuentes, T. Lebl, A. M. Z. Slawin, M. L. Clarke,
Synthesis of organocatalysts using non-covalent chemistry; understanding the reactivity of ProNap, an enamine-type organocatalyst that can self assemble with complementary co-catalysts,
Chem. Sci, 2, 1997-2005 (2011).

A. J. Durie, A. M. Z. Slawin, T. Lebl, P. Kirsch, D. O'Hagan,
Synthesis and structure of all-syn-1,2,3,4-tetrafluorocyclohexane,
Chem. Commun., 47, 8265-8267 (2011).

M. Skibinski, Y. Wang, A. M. Z. Slawin, T. Lebl, P. Kirsch, D. O'Hagan,
Alicyclic Ring Structure: Conformational Influence of the CF(2) Group in Cyclododecanes,
Angew. Chem. Int. Ed., 50, 10581-10584 (2011).

Lillingon, J. E. D., Lovett, J. E., Johnson, S., Roversi, P., Timmel, C. R., Lea, S. M.,
Shigella flexneri Spa15 Crystal Structure Verified in Solution by Double Electron Electron Resonance,
J. Mol. Biol, 405, 427-435 (2011).

Ramachandran, P. L., Lovett, J. E., Carl, P. J., Cammarata, M., Lee, J. H., Jung, Y. O., Ihee, H., Timmel, C. R., van Thor, J. J.,
The short-lived signaling state of the Photoactive Yellow Protein photoreceptor revealed by combined structural probes.
J. Am. Chem. Soc., 2011, 133, 9395-9404.

Bowman A., Ward R, Wiechens N., El Mkami H., Norman D.G. and Owen-Hughes T.,
The histone chaperones Nap1 and Vps75 bind histones H3 and H4 in a tetrameric conformation
Molecular Cell, 2011, 4, 398-408.

Freeman, A. D. J., Ward, R., El Mkami, H., Lilley, D. M. J., Norman, D. G.
Analysis of Conformational Changes in the DNA Junction-Resolving Enzyme T7 Endonuclease I on Binding a Four-Way Junction Using EPR.
Biochemistry 2011, 50, 9963-9972

Marko, A., Margraf, D., Cekan, P., Schiemann, O., Sigurdsson, S. T., Prisner, T. F.
Conformational Flexibility of DNA
J. Am. Chem. Soc. 2011, 133, 13375-13379.

Edwards, T. E., Cekan, P., Reginsson, G. W., Shelke, S. A., Ferre D'Amare, A. R., Schiemann, O., Sigurdsson, S.
Crystal Structure of a DNA Containing a Planar, Phenoxazine-Derived Bi-functional Spectroscopic Probe
Nucl. Acids Res. 2011, 39, 4419-4426.

Reginsson, G. W., Schiemann, O.
Pulsed Electron-Electron Double Resonance on Biomacromolecules: Beyond Nanometer Distance Measurements
Biochem. J. 2011, 434, 353-363.

Reginsson, G. W., Schiemann, O.
Studying Biomolecular Complexes with Pulsed Electron-Electron Double Resonance Spectroscopy
Biochem. Soc. Trans. 2011, 39, 128-139.

J. C. Walton, M. M. Brahmi, J. Monot, L. Fensterbank, M. Malacria, D. P. Curran, and E. Lacote,
Electron Paramagnetic Resonance and Computational Studies of Radicals Derived from Boron-Substituted N-Heterocyclic Carbene Boranes.
J. Am. Chem. Soc. 2011, 133, 10312-10321.

R. T. McBurney, A. M. Z. Slawin, L. A. Smart, Y. Yu and J. C. Walton,
UV promoted phenanthridine syntheses from oxime carbonate derived iminyl radicals.
Chem. Commun. 2011, 47, 7974-7976.

2010 (total 35)

M. Castro, V. R. Seymour, D. Carnevale, J. M. Griffin, S. E. Ashbrook, P. A. Wright, D. Apperley, J. E. Parker, S. Thompson, A. Fecant and N. Bats,
Molecular Modelling, Multinuclear NMR and Diffraction Studies in the Templated Synthesis and Characterisation of the Aluminophosphate Molecular Sieve STA-2,
J. Phys. Chem C 114, 12698-12710 (2010).

M. T. Wharmby, S. R. Miller, J. A. Groves, I. Marigold, S. E. Ashbrook and P. A. Wright,
Yttrium Bisphosphonate STA-13: A Racemic Phosphonate Metal Organic Framework with Permanent Porosity,
Dalton Trans. 39, 6389-6391 (2010).

K. E. Johnston, C. C. Tang, J. E. Parker, K. S. Knight, P. Lightfoot and S. E. Ashbrook,
The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR and First-Principles Calculations,
J. Am. Chem. Soc. 132, 8732-8746 (2010).

P. S. Wheatley, P. K. Allan, S. J. Teat, S. E. Ashbrook and R. E. Morris,
Task Specific Ionic Liquids for the Ionothermal Synthesis of Pure Silica Zeolites,
Chem. Sci. 1, 483-487 (2010).

D. R. Modeshia, R. I. Walton, M. R. Mitchell and S. E. Ashbrook,
Disordered Lithium Niobate Rock-Salt Materials Prepared by Hydrothermal Synthesis,
Dalton Trans. 39, 6031-6036 (2010).

J. M. Griffin, A. J. Miller, A. J. Berry, S. Wimperis and S. E. Ashbrook,
Dynamics on the Microsecond Timescale in Hydrous Silicates Studied by Solid-State 2H NMR Spectroscopy,
Phys. Chem. Chem. Phys. 12, 2989-2998 (2010).

Z. Han, A. L. Picone, A. M. Z. Slawin, V. R. Seymour, S. E. Ashbrook, W. Zhou, S. P. Thompson, J. E. Parker and P. A. Wright,
A Novel Large Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using the Tetrapropylammonium Cation as a Structure Directing Agent,
Chem. Mater. 22, 338-346 (2010).

J. M. Griffin, J. R. Yates, A. J. Berry, S. Wimperis, S. E. Ashbrook,
High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Silicate,
J. Am. Chem. Soc. 132, 15651-15660 (2010).

R. Bjornsson, M. Bühl,
Electric Field Gradients of Transition Metal Complexes from Density Functional Theory: Assessment of Functionals, Geometries and Basis sets.
Dalton Trans., 2010, 39, 5319-5324

F. R. Knight, A. L. Fuller, M. Bühl, A. M. Z. Slawin, J. D. Woollins,
Synthetic and Structural Studies of 1,8-Chalcogen Naphthalene Derivatives.
Chem. Eur. J., 2010, 16, 7503-7516

M. Bühl, B. Wrackmeyer,
Density Functional Computations of 93Nb Chemical Shifts.
Magn. Reson. Chem., 2010, 48, S61-S68.

Piotr Wawrzyniak, Alexandra M. Z. Slawin, J. Derek Woollins, P. Kilian
Syntheses and Characterization of Bis(trifluoromethyl)phosphino Naphthalenes and Acenaphthenes
Dalton Trans., 2010, 85-92.

G. M. Noonan, C. J. Cobley, T. Lebl and M. L. Clarke,
Asymmetric Hydroformylation of an Enantiomerically Pure Bicyclic Lactam: Efficient Synthesis of Functionalised Cyclopentylamines,
Chem Eur. J. 16, 12788-12791 (2010).

T. Lebl, M. M. Lorion, A. M. Jones, D. Philp and N. J. Westwood,
Synthesis and characterisation of medium-sized ring systems by oxidative cleavage. Part2: Insights from the study of ring expanded analogues,
Tetrahedron 66, 9694-9702 (2010).

A. M. Jones, M. M. Lorion, T. Lebl, A. M. Z. Slawin, D. Philp and N. J. Westwood,
The chemical reactivity of a known anti-psoriasis drug. Part 1: Further insights into the products resulting from oxidative cleavage,
Tetrahedron 66, 9667-9674 (2010).

E. Gould, T. Lebl, A. M. Z. Slawin, M. Reid and A. D. Smith
Structural effects in pyrazolidinone-mediated organocatalytic Diels-Alder reactions,
Tetrahedron 66, 8992-9008 (2010).

S. Bresciani, T. Lebl, A. M. Z. Slawin and D. O'Hagan,
Fluorosugars: synthesis of the 2,3,4-trideoxy-2,3,4-trifluoro hexose analogues of D-glucose and D-altrose and assessment of their erythrocyte transmembrane transport,
Chem. Commun. 46, 5434-5436 (2010).

M. J. Hanton, L. Daubney, T. Lebl, S. Polas, D. M. Smith and A. Willemse,
Selective dimerisation of alpha-olefins using tungsten-based initiators,
Dalton Trans. 39, 7025-7037 (2010).

P. A. Woods, L. C. Morrill, T. Lebl, A. M. Z. Slawin, R. A. Bragg, A. D. Smith,
Isothiourea-Mediated Stereoselective C-Acylation of Silyl Ketene Acetals,
Org. Lett. 12, 2660-2663 (2010).

Ward R., Bowman A., Sozudogru E., El Mkami H., Owen-Hughes T and Norman D.G.
EPR distance measurements in deuterated proteins
J. Magn. Reson. (2010), doi:10.1016/j.jmr.2010.08.002

Bowman A., Ward R, El Mkami H., Owen-Hughes T and Norman D.G.
Probing the (H3-H4)2 histone tetramer structure using pulsed EPR spectroscopy combined with site-directed spin labelling
NAR. 2010; 38: 695-707

D. Carnevale, V. del Amo, D. Philp and S. E. Ashbrook,
Detecting Solid-State Reactivity in 10-hydroxy-10,9-Boroxophenanthrene using NMR Spectroscopy,
Tetrahedron 66, 6238-6250 (2010).

Guido H. Clever, Stephan J. Reitmeier, T. Carell, O. Schiemann,
"Anti-ferromagnetic Coupling of stacked Cu(II) Salen Complexes in DNA",
Angew. Chem. Int. Ed., 2010, 49, 4927.

Andriy Marko, Dominik Margraf, Pavol Cekan, Snorri T. Sigurdsson, O. Schiemann, Thomas F. Prisner
"Analytical method to determine structural aspects of rigidly spin labeled DNA"
Physical Review E, 2010, 81, 021911

C. Pal, P. S. Wheatley, H. El Mkami, D. J. Keeble, R. E. Morris, O. Schiemann,
"EPR on medically relevant NO adsorbed to Zn-LTA"
Applied Magnetic Resonance, 2010, 37, 619-627.

Hagan, R.M., Björnsson, R., McMahon, S.A., Schomburg, B., Braithwaite, V., Bühl, M., Naismith, J.H., Schwarz-Linek, U.,
NMR spectroscopic and theoretical analysis of a spontaneously formed Lys-Asp isopeptide bond.
Angew. Chem. Int. Ed. 49, 8421-8425 (2010)

Erat, M.C., Schwarz-Linek, U., Pickford, A.R., Farndale, R.W., Campbell, I.D., Vakonakis, I.,
Implications for collagen binding from the crystallographic structure of fibronectin 6FnI1-2FnII7FnI.
J. Biol. Chem. 285, 33764-33770 (2010)

Atkin, K.E., Brentnall, A.S., Harris, G., Bingham, R.J., Erat, M.C., Millard, C.J., Schwarz-Linek, U., Staunton, D., Vakonakis, I., Campbell, I.D., Potts, J.R.,
The Streptococcal binding site in the gelatin-binding domain of fibronectin is consistent with a non-linear arrangement of modules.
J. Biol. Chem. 285, 36977-36983 (2010)

Hassane El Mkami, Henrik Friis, Adrian A. Finch and G. M. Smith,
"ESEEM and multi-frequency EPR study on Mn2+ luminescence centres in leucophanite"
Physics and Chemistry of Minerals, 37, 519-528 (2010)

Desmet F, Thijs L, El Mkami H, Dewilde S, Moens L, Smith GM, van Doorslaer S,
"The heme pocket of the globin domain of the globin-coupled sensor of Geobacter sulfurreducens--an EPR study"
Journal of Inorganic Biochemistry, 104:1022-8, (2010)

Robert I. Hunter, Paul A. S. Cruickshank, David R. Bolton, P. C. Riedi, G. M. Smith,
"High power pulsed dynamic nuclear polarisation at 94 GHz"
Phys. Chem. Chem. Phys., 2010, 12, 5752-5756.

James Leggett, Robert Hunter, Josef Granwehr, Rafal Panek, Angel J. Perez-Linde, Anthony J. Horsewill, Jonathan McMaster, G. M. Smith and Walter Köckenberger,
"A dedicated spectrometer for dissolution DNP NMR spectroscopy"
Phys. Chem. Chem. Phys., 2010, 12, 5883-5892

G. Bencivenni, R. Cesari, D. Nanni, H. El Mkami, J. C. Walton,
EPR and Pulsed ENDOR Study of Intermediates from Reactions of Aromatic Azides with Group 13 Metal Trichlorides.
Beilstein J. Org. Chem. 2010, 6, 713-725.

J. C. Walton, M. M. Brahmi, L. Fensterbank, E. Lacote, Max Malacria, Q. Chu, S.-H. Ueng, A. Solovyev and D. P. Curran
EPR Studies of the Generation, Structure and Reactivity of N-Heterocyclic Carbene Borane Radicals.
J. Am. Chem. Soc. 2010 132, 2350-2358.

G. Bencivenni, R. Cesari, D. Nanni, H. El Mkami and J. C. Walton
EPR and ENDOR spectroscopic study of the reactions of aromatic azides with gallium trichloride.
Org. Biomol. Chem. 2010, 8, 5097-5104.

2009 (total 34)

W. V. Maresch, M. D. Welch, M. Gottschalk, W. Ruthmann, M. Czank and S. E. Ashbrook,
Synthetic Amphiboles and Triple-Chain Silicates in the System Na2O-MgO-SiO2-H2O: Phase Characterization, Commpositional Relations and Excess H,
Mineral. Mag. 73(6), 957-996 (2009).

H. Greer, P. S. Wheatley, S. E. Ashbrook, R. E. Morris and W. Zhou,
Early Stage Reversed Crystal Growth of Zeolite A and Phase Transformation to Sodalite,
J. Am. Chem. Soc. 131, 17986-17992 (2009).

S. E. Ashbrook and S. Wimperis,
Spin-Locking of Half-Integer Quadrupolar Nuclei in Nuclear Magnetic Resonance of Solids: Second-Order Quadrupolar and Resonance Offset Effects ,
J. Chem. Phys. 131, 194509 (2009).

S. W. Reader, M. R. Mitchell, K. E. Johnston, C. J. Pickard, K. R. Whittle and S. E. Ashbrook,
Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations,
J. Phys. Chem. C 113, 18874-18883 (2009).

D. Carnevale, P. Wormald, B. Ameduri, R. Tayouo and S. E. Ashbrook,
Multinuclear Magnetic Resonance and DFT Studies of the Poly(chlorotrifluoroethylene-alt-ethyl vinyl ether) Copolymers,
Macromolecules 42, 5652-5659 (2009).

S. E. Ashbrook,
Recent Advances in Solid-State NMR Spectroscopy of Quadrupolar Nuclei,
Phys. Chem. Chem. Phys. 11, 6892-6905 (2009).

S. E. Ashbrook, J. McManus, M. Thrippleton and S. Wimperis,
Second-Order Cross-term Interactions in High-Resolution MAS NMR of Quadrupolar Nuclei,
Prog. NMR Spectrosc. 55, 160-181 (2009).

S. E. Ashbrook, M. Cutajar, J. M. Griffin, Z. A. D. Lethbridge, R. I. Walton and S. Wimperis,
Transformation of AlPO-53 to JDF-2: Reversible Dehydration of a Templated Aluminophosphate Studied by MAS NMR and Diffraction,
J. Phys. Chem. C 113, 10780-10789 (2009).

N. S. Barrow, S. E. Ashbrook, S. P. Brown and D. Holland,
Developing 11B Solid-State NMR Methods to Characterise Medium Range Structure in Borates,
Phys. Chem. Glasses: Eur. J. Glass. Sci. Technol. B 50, 201-204 (2009).

P. J. Byrne, J. E. Warren, R. E. Morris and S. E. Ashbrook,
Structure and NMR Assignment in AlPO-15: a Combined Study by Diffraction, MAS NMR and First-Principles Calculations,
Solid State Sciences 11, 1001 (2009).

J. M. Griffin, S. Wimperis, A. J. Berry, C. J. Pickard and S. E. Ashbrook,
Solid-State 17O NMR Spectroscopy of Hydrous Magnesium Silicates: Evidence for Proton Dynamics,
J. Phys. Chem. C 113, 465-471 (2009).

J. J. Williams, Z. A. D. Lethbridge, G. J. Clarkson, S. E. Ashbrook, K. E. Evans and R. I. Walton,
The Bulk Dissolution Method with Small Amines for the Synthesis of Large Crystals of the Siliceous Zeolites ZSM-22 and ZSM-48,
Micro. Meso. Mater. 119, 259-266 (2009).

D. Modeshia, R. J. Darton, S. E. Ashbrook and R. I. Walton,
Control of Polymorphism in NaNbO3 by Hydrothermal Synthesis: Selective Preparation of Ilmenite over Perovskite Structure,
Chem. Commun. 68-70 (2009).

K. R. Geethalakshmi, M. P. Waller, W. Thiel, M. Bühl,
51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo-forms of Vanadium Haloeroxidases.
J. Phys. Chem. B, 2009, 113, 4456-4465.

M. Bühl, D. Peters, R. Herges,
Substituent Effects on 61Ni NMR Chemical Shifts.
Dalton Trans, 2009, 6037-6044.

M. Kaupp, M. Bühl,
NMR Parameters of Transition Metal Complexes: Theory and Applications.
In: Computational Inorganic and Bioinorganic Chemistry (Encyclopedia of Inorganic Chemistry). R. B. King (Ed.), Wiley, New York, 2009, pp. 91-108.

Piotr Wawrzyniak, Alexandra M. Z. Slawin, Amy L. Fuller, J. Derek Woollins, P. Kilian,
Phosphorus peri-bridged acenaphthenes: Efficient Syntheses, Characterisation and Quaternization Reactions
Dalton Trans., 2009, 7883-7884

Vit Matuska, Karla Tersago, P. Kilian, Christian Van Alsenoy, Frank Blockhuys, Alexandra M. Z. Slawin, J . Derek Woollins
Molecular and Crystal Structures of Cp*M(S2N2) (M = Co, Rh, Ir) and related compounds
Eur. J. Inorg. Chem., 2009, 4483-4490.

Piotr Wawrzyniak, Amy L. Fuller, Alexandra M. Z. Slawin, Petr Kilian
Intramolecular Phosphine-Phosphine Donor-Acceptor Complexes
Inorg. Chem., 2009, 48, 2500-2506.

E. F. Makiyi, R. F. M. Frade, T. Lebl, E. G. Jaffray, S. E. Cobb, A. L. Harvey, A. M. Z. Slawin, R. T. Hay, N. J. Westwood,
Iso-seco-tanapartholides: Isolation, Synthesis and Biological Evaluation,
Eur. J. Org. Chem., 5711-5715 (2009).

Q. Zhang, T. Lebl, A. Kulczynska and N. P. Botting,
The synthesis of novel hexa-13C-labelled glucosinolates from [13C6]-d-glucose
Tetrahedron 65, 4871-4876 (2009).

A. M. Jones, T. Lebl, S. Patterson, T. van Mourik, H. A. Früchtl, D. Philp, A. M.Z. Slawin and N. J. Westwood,
Parallel synthesis and spectroscopic analysis of a collection of heterocycles based on the diazabenz[e]aceanthrylene core structure,
Tetrahedron 65, 563-578 (2009).

R.Ward, M. Zoltner, L.Beer, H.El Mkami, I. R. Henderson, T. Palmer, D.G.Norman,
The Orientation of a Tandem POTRA Domain Pair, of the Beta-Barrel Assembly Protein BamA, Determined by PELDOR Spectroscopy
Structure 2009, 17, 1187-1194

Ward R., Bowman A., El-Mkami H., Owen-Hughes T., Norman D.G.,
Long Distance PELDOR Measurements on the Histone Core Particle
J. Am. Chem. Soc. 2009, 131, 1348-1349.

D Margraf, P. Cekan, T.F. Prisner, S.Th. Sigurdsson, O. Schiemann,
"Ferro- and antiferromagnetic exchange coupling constants in PELDOR spectra"
Phys. Chem. Chem. Phys., 2009, 11, 6708-6714.

O Schiemann,
"Mapping Global Folds of Oligonucleotides with Pulsed Electron Electron Double Resonance Methods in Enzymology"
Methods in Enzymology, Volume 469; Elsevier Academic Press; 2009; pp. 329-351

Gregor Hagelueken, W. J. Ingledew, Hexian Huang, Biljana Petrovic-Stojanovska, Chris Whitfield, Hassane ElMkami, O. Schiemann, James H. Naismith,
"PELDOR distance fingerprinting of the octameric outer-membrane protein Wza from Escherichia coli."
Angew. Chem. Int. Ed., 2009, 121, 2948-2950

Bela E. Bode, J. Plackmeyer, Michael Bolte, Thomas F. Prisner, O. Schiemann,
"PELDOR on an Exchange Coupled Nitroxide Copper(II) Spin Pair"
Journal of Organometallic Chemistry, 2009. 694, 1172-1179

O. Schiemann, Pavol Cekan, Dominik Margraf, Thomas F. Prisner, Snorri Th. Sigurdsson,
"Relative orientation of rigid nitroxides by PELDOR: Beyond distance measurements in nucleic acids",
Angew. Chem. Int. Ed., 2009, 121, 3342-3345

P.A.S. Cruickshank, D.R. Bolton, D.A. Robertson, R.I. Hunter, R.J. Wylde, G.M. Smith,
"A kilowatt pulsed 94 GHz electron paramagnetic resonance spectrometer with high concentration sensitivity, high instantaneous bandwidth, and low dead time",
Rev. Sci. Instrum. 80, 103102, (2009)

H. A. Früchtl, T. van Mourik, C. J. Pickard and J. D. Woollins,
The structure of (SCN)x. A study using molecular and solid-state density functional theory calculations
Chem. Eur. J. 15, 2687-2692 (2009).

F. Portela-Cubillo, R. Alonso-Ruiz, D. Sampedro, J. C. Walton,
5-Exo-Cyclizations of Pentenyliminyl Radicals: Inversion of the gem-Dimethyl Effect.
J. Phys. Chem. A 2009, 113, 10005-10012.

S.-H. Ueng, A. Solovyev, X. Yuan, S. J. Geib, L. Fensterbank, E. Lacote, M. Malacria, M. Newcomb, J. C. Walton and D. P. Curran
N-Heterocyclic Carbene Boryl Radicals: A New Class of Boron-Centered Radical.
J. Am. Chem. Soc., 2009, 131, 11256-11262.

J. C. Walton
Linking Borane with N-Heterocyclic Carbenes: Effective Hydrogen-Atom Donors for Radical Reactions.
Angew. Chem. Int. Ed. 2009, 48, 1726-1728.

University of St Andrews/ Schools of Biology/ Physics/ Chemistry/ Centre for Biomolecular Science
Last modified 11 Apr 2024 /mb