2013 (total 8+)
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, in press.
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., in press (DOI: 10.1039/C3SC21892A).
S. E. Ashbrook and D. M. Dawson,
Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids.
Acc. Chem. Res., in press.
R. Bjornsson, M. Bühl,
Electric field gradients of transition metal complexes: Basis set uncontraction and
scalar relativistic effects
Chem. Phys. Lett., in press (DOI: 10.1016/j.cplett.2013.01.004).
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., in press (DOI: 10.1002/anie.201205998).
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.
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.
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,
Octaselenocyclododecane,
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,
Dodeka(ethylene)octamine
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.
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