Browse by Divisions pre August 2011

Abdelsalam, Mamdouh E., Mahajan, Sumeet, Bartlett, Philip N., Baumberg, Jeremy J. and Russell, Andrea E. (2007) SERS at structured palladium and platinum surfaces. Journal of the American Chemical Society, 129, (23), 7399-7406. (doi:10.1021/ja071269m).

Adams, R.D., Boswell, E.M., Captain, B., Hungria, A.B., Midgley, P.A., Raja, R. and Thomas, J.M. (2007) Bimetallic Ru-Sn nanoparticle catalysts for the solvent-free selective hydrogenation of 1,5,9-cyclododecatriene to cyclododecene. Angewandte Chemie-International Edition, 46, (43), 8182-8185. (doi:10.1002/anie.200702274).

Adams, Richard D., Boswell, Erin M., Captain, Burjor, Hungria, Ana B., Midgley, Paul A., Raja, Robert and Thomas, John Meurig (2007) Bimetallic Ru–Sn nanoparticle catalysts for the solvent-free selective hydrogenation of 1,5,9-cyclododecatriene to cyclododecene. Angewandte Chemie International Edition, 46, (43), 8182-8185. (doi:10.1002/anie.200702274).

Afonina, Irina, Coles, Simon J., Hursthouse, Michael B., Kanibolotsky, Alexander and Skabara, Peter J. (2007) 10,11-Dihydrodiindeno[1,2-b:2',1'-d]-thiophene. Acta Crystallographica Section E, 64, (1), p.67. (Submitted).

Anderson, P.S., Guerin, S., Hayden, B.E., Khan, M.A., Bell, A.J., Han, Y., Pasha, A., Whittle, K.R. and Reaney, I.M. (2007) Synthesis of the ferroelectric solid solution, Pb(Zr1-xTix)O-3 on a single substrate using a modified molecular beam epitaxy technique. Applied Physics Letters, 90, (20)

Aragoni, M. Carla, Arca, Massimiliano, Devillanova, Francesco A., Hursthouse, Michael B., Huth, Susanne L., Isaia, FrancescoF., Lippolis, Vito, Mancini, Annalisa, Soddua, Serena and Verani, Gaetano (2007) Investigation into the reactivity of the coordinatively unsaturated phosphonodithioato [Ni(MeOpdt)(2)] towards 2,4,6-tris(2-pyridyl)-1,3,5-triazine: goals and achievements. Dalton Transactions, (21), 2127-2134. (doi:10.1039/b701458a).

Aragoni, M.C., Arca, M., Bencini, A., Blake, A.J., Caltagirone, C., Danesi, A., Devillanova, F.A., Garau, A., Gelbrich, T., Isaia, F., Lippolis, V., Hursthouse, M.B., Valtancoli, B. and Wilson, C. (2007) New fluorescent chemosensors for heavy metal ions based on functionalized pendant arm derivatives of 7-anthracenylmethyl-1,4,1 0-tri oxa-7,1 3-diazacyclopentadecane. Inorganic Chemistry, 46, (19), 8088-8097. (doi:10.1021/ic700657j).

Aragoni, M.C., Arca, M., Bencini, A., Blake, A.J., Caltagirone, C., De Filippo, G., Devillanova, F.A., Garau, A., Gelbrich, T., Hursthouse, M.B., Isaia, F., Lippolis, V., Mameli, M., Mariani, P., Valtancoli, B. and Wilson, C. (2007) Tuning the selectivity/specificity of fluorescent metal ion sensors based on N2S2 pyridine-containing macrocyclic ligands by changing the fluorogenic subunit: spectrofluorimetric and metal ion binding studies. Inorganic Chemistry, 46, (11), 4548-4559. (doi:10.1021/ic070169e).

Aragoni, M.C., Arca, M., Crespo, M., Devillanova, F.A., Hursthouse, M.B., Huth, S.L., Isaia, F., Lippolis, V. and Verani, G. (2007) Predictable and unpredictable reactions between 4,4 '-dipyridyldisulfide and phosphonodithioato/dithiophosphato Ni-II complexes: novel coordination polymers and the unique example of 4,4 '-dipyridyltrisulfide. Crystengcomm, 9, (10), 873-878. (doi:10.1039/b708972d).

Aragoni, M.C., Arca, M., Demartin, F., Devillanova, F.A., Gelbrich, T., Garau, A., Hursthouse, M.B., Isaia, F. and Lippolis, V. (2007) Charge-transfer adducts of N-methylthiazolidine-2-thione with IBr and I-2: An example of polymorphism featuring interpenetrating three-dimensional subcomponent assemblies and halogen center dot center dot center dot pi center dot center dot center dot halogen weak interactions. Crystal Growth & Design, 7, (7), 1284-1290. (doi:10.1021/cg0606545).

Areces, P., Carrasco, E., Light, M.E., Santos, M. and Plumet, J. (2007) Synthesis of enantiopure 4-(dihydroxyalkyl)-beta-lactams from D-mannitol using Ley's BDA-protected L-glyceraldehyde. Synlett, (20), 3180-3182. (doi:10.1055/s-2007-992375).

Areces, P., Carrasco, E., Monterde, M., Light, M.E. and Plumet, J. (2007) Synthesis of optically pure 4-hydroxymethyl-3-phenoxy-2-azetidinone from D-glucal. Heterocycles, 73, (1), 857-862.

Avalos, M., Babiano, R., Cintas, P., Jimenez, J.L., Light, M.E., Palacios, J.C. and Perez, E.M.S. (2007) Chiral N-acyloxazolidines: synthesis, structure, and mechanistic insights. Journal of Organic Chemistry, 73, (2), 661-672. (doi:10.1021/jo702149m).

Awwal, L., Drake, J.E., Hursthouse, M.B., Kumar, R., Light, M.E., Ratnani, R. and Saraswat, K. (2007) Synthesis and characterization of binuclear oxomolybdenum(V) and dioxomolybdenum(VI) O,O '-ditolyl dithiophosphate complexes. Crystal structures of Mo2O3[S2P(OC6H4Me-o)(2)](4), Mo2O3[S2P(OC6H4Me-m)(2)](4) and MoO2[S2P(OC6H4Me-p)(2)](2). Polyhedron, 26, (14), 3973-3979. (doi:10.1016/j.poly.2007.04.034).

Ball, Sarah C, Hudson, Sarah L, Hei Leung, Joe, Russell, Andrea E, Thompsett, David and Theobald, Brian R (2007) Mechanisms of activity loss in PtCo alloy systems. ECS Transactions, 11, (1), 1247-1257. (doi:10.1149/1.2781038).

Barillari, Caterina, Taylor, Justine, Viner, Russell and Essex, Jonathan W. (2007) Classification of water molecules in protein binding sites. Journal of the American Chemical Society, 129, (9), 2577-2587. (doi:10.1021/ja066980q).

Bates, G.W., Gale, P.A. and Light, M.E. (2007) Isophthalamides and 2,6-dicarboxamidopyridines with pendant indole groups: a 'twisted' binding mode for selective fluoride recognition. Chemical Communications, (21), 2121-2123. (doi:10.1039/b703905k).

Bates, Gareth W., Triyanti, (No initials), Light, Mark E., Albrecht, Markus and Gale, Philip A. (2007) 2,7-functionalized indoles as receptors for anions. Journal of Organic Chemistry, 72, (23), 8921-8927. (doi:10.1021/jo701702p).

Beckett, M.A., Light, M.E., Brassington, D.S. and Thornton-Pett, M. (2007) fac,cis-bromidotricarbonylbis(tribenzylphosphine)rhenium(I). Acta Crystallographica Section E-Structure Reports Online, 63, m785-m786. (doi:10.1107/S160053680700726X).

Beckett, M.A.C.C., Horton, P.N., Hursthouse, M.B. and Varma, K.S. (2007) Supramolecular structures containing 'isolated' pentaborate anions and non-metal cations: Crystal structures of [Me3NCH2CH2OH][B5O6(OH)(4)] and [4-MepyH, 4-Mepy][B5O6(OH)(4)]. Journal of Organometallic Chemistry, 692, (13), 2832-2838. (doi:10.1016/j.jorganchem.2007.02.038).

Beckett, M.A.C.C., Horton, P.N., Hursthouse, M.B. and Varma, K.S. (2007) An unprecedented polyborate ester anion: X-ray diffraction studies on [1,8-C10H6(NMe2)(2)H][B5O6(OMe)(4)]. Inorganic Chemistry, 46, (10), 3801-3803. (doi:10.1021/ic700433e).

Bedford, R.B., Betham, M., Charmant, J.P.H., Haddow, M.F., Orpen, A.G., Pilarski, L.T., Coles, S.J. and Hursthouse, M.B. (2007) Simple palladacyclic and platinacyclic catalysts for the 1,4-conjugate addition of arylboronic acids and arylsiloxanes to enones. Organometallics, 26, (25), 6346-6353. (doi:10.1021/om700724c).

Bedford, Robin B., Betham, Michael, Butts, Craig P., Coles, Simon J., Cutajar, Marica, Gelbrich, Thomas, Hursthouse, Michael B., Scully, P. Noelle and Wimperis, Stephen (2007) Five-coordinate Pd(II) orthometallated triarylphosphite complexes. Dalton Transactions, (4), 459-466. (doi:10.1039/b613524b).

Beesley, Angela, Tsapatsaris, Nikolaos, Weiher, Norbert, Tromp, Moniek, Evans, John, Dent, Andy, Harvey, Ian and Schroeder, Sven L.M. (2007) Microreactor cells for high throughput x-ray absorption spectroscopy. In, Choi, Jae-Young and Seungyu, Rah (eds.) Synchrotron Radiation Instrumentation: Ninth International Conference on Synchrotron Radiation Instrumentation. Synchrotron Radiation Instrumentation: Ninth International Conference on Synchrotron Radiation Melville, USA, American Institute of Physics, 1735-1738. (AIP Conference Proceedings, 879). (doi:10.1063/1.2436403).

Besli, S., Coles, S.J., Davarci, D., Davies, D.B., Hursthouse, M.B. and Kilic, A. (2007) Formation of spiro and ansa derivatives in the reaction of 2,2,3,3,4,4-hexafluoropentane-1,5-diol with cyclotriphosphazene: Comparison with 2,2,3,3-tetrafluorobutane-1,4-diol. Polyhedron, 26, (18), 5283-5292. (doi:10.1016/j.poly.2007.07.050).

Beşli, Serap, Coles, Simon J., Davies, David B., Hursthouse, Michael B., Kılıç, Adem and Shaw, Robert A. (2007) A spiro to ansa rearrangement in cyclotriphosphazene derivatives. Dalton Transactions, (26), 2792-2801. (doi:10.1039/b703541a).

Bingham, A.L., Drake, J.E., Hursthouse, M.B., Light, M.E., Nirwan, M. and Ratnani, R. (2007) Synthesis, characterization and spectral studies of nitrogen base adducts of bis(O,O '-ditolyldithiophosphato)nickel(II). Crystal structures of Ni[S2P(OC6H4Me-p)(2)](2) center dot C10H8N2 and Ni[S2P(OC6H4Me-o)(2)](2) center dot C14H12N2 center dot C6H6. Polyhedron, 26, (12), 2672-2678. (doi:10.1016/j.poly.2007.01.003).

Boardman, Richard P., Fangohr, Hans, Fairman, Matthew J., Zimmermann, Jürgen, Cox, Simon J., Zhukov, Alexander A. and de Groot, Peter A.J. (2007) Micromagnetic modelling of ferromagnetic cones. Journal of Magnetism and Magnetic Materials, 312, (1), 234-238. (doi:10.1016/j.jmmm.2006.10.731).

Bond, Peter J., Holyoake, John, Ivetac, Anthony, Khalid, Syma and Sansom, Mark S.P. (2007) Coarse-grained molecular dynamics simulations of membrane proteins and peptides. Journal of Structural Biology, 157, (3), 593-605. (doi:10.1016/j.jsb.2006.10.004).

Bouamaied, Imenne, Fendt, Leslie-Anne, Häussinger, Daniel, Wiesner, Markus, Thöni, Sandra, Amiot, Nicolas and Stulz, Eugen (2007) Porphyrin-DNA: a supramolecular scaffold for functional molecules on the nanometre scale. Nucleosides Nucleotides & Nucleic Acids, 26, (10-12), 1533-1538. (doi:10.1080/15257770701544468).

Brennan, Lavinia, Cosstick, Richard, O'Neil, Ian A. and Van Aerschot, Arthur (2007) Syntheses of 2'-C-amidoalkyl and 2'-C-cyanoalkyl containing oligodeoxyribonucleotides and assessment of their hybridisation affinity for complementary DNA and RNA. Tetrahedron, 63, (3), 577-585. (doi:10.1016/j.tet.2006.11.024).

Brennan, Lavinia, Peng, Guomei, Srinivasan, Natarajan, Fox, Keith R. and Brown, Tom (2007) 2 '-O-dimethylaminoethoxyuridine and 5-dimethylaminopropargyl deoxyuridine for at base pair recognition in triple helices. Nucleosides, Nucleotides and Nucleic Acids, 26, (10-12), 1283-1286. (doi:10.1080/15257770701530525).

Brondz, I., Ekeberg, D., Bell, D.S., Annino, A.R., Hustad, J.A., Svendsen, R., Vlachos, V., Oakley, P., Langley, G.J., Thite, M., Cazenave-Gassiot, A. and Mikhalitsyn, F. (2007) Nature of the main contaminant in the drug primaquine diphosphate: SFC and SFC-MS methods of analysis. Journal of Pharmaceutical and Biomedical Analysis, 43, (3), 937-944. (doi:10.1016/j.jpba.2006.09.017).

Brooks, S.J., Gale, P.A. and Light, M.E. (2007) Extending the hydrogen-bonding array in ortho-phenylenediamine based bis-ureas. Supramolecular Chemistry, 19, (1-2), 9-15. (doi:10.1080/10610270600879076).

Brooks, S.L., Garcia-Garrido, S.E., Light, M.E., Cole, P.A. and Gale, P.A. (2007) Conformational control of selectivity and stability in hybrid amide/urea macrocycles. Chemistry-a European Journal, 13, (12), 3320-3329. (doi:10.1002/chem.200601647).

Brooks, Simon J., García-Garrido, Sergio E., Light, Mark E., Cole, Pamela A. and Gale, Philip A. (2007) Conformational control of selectivity and stability in hybrid amide/urea macrocycles. Chemistry - A European Journal, 13, (12), 3320-3329. (doi:10.1002/chem.200601647).

Brown, Lynda J., Bouvet, Denis R., Champion, Sue, Gibson, Alex M., Hu, Yulai, Jackson, Alex, Khan, Imtiaz, Ma, Nianchun, Millot, Nicholas, Wadsworth, Harry and Brown, Richard C.D. (2007) A solid-phase route to (18)F-labeled tracers, exemplified by the synthesis of [(18)F]2-fluoro-2-deoxy-D-glucose. Angewandte Chemie International Edition, 46, (6), 941-944. (doi:10.1002/anie.200603394). (PMID:17183499).

Brown, Paul M., Käppel, Nina, Murphy, Patrick J., Coles, Simon J. and Hursthouse, Michael B. (2007) Tandem Michael/Michael reactions mediated by phosphines or aryl thiolates. Tetrahedron, 63, (5), 1100-1106. (doi:10.1016/j.tet.2006.11.064).

Brown, Richard C.D. (2007) Polyols, including carbohydrates. In, Science of Synthesis. Stuttgart, DE, Georg Thieme Verlag, 799-845. (Houben-Weyl Methods of Molecular Transformations, 36).

Bunyan, D.J., Skinner, A.C., Ashton, E.J., Sillibourne, J., Brown, T., Collins, A.L., Cross, N.C.P., Harvey, J.F. and Robinson, D.O. (2007) Simultaneous MLPA-based multiplex point mutation and deletion analysis of the dystrophin gene. Molecular Biotechnology, 35, (2), 135-140. (doi:10.1007/s12033-007-9014-7).

Carpenter, Timothy, Khalid, Syma and Sansom, Mark S.P. (2007) A multidomain outer membrane protein from Pasteurella multocida: Modelling and simulation studies of PmOmpA. Biochimica et Biophysica Acta: Biomembranes, 1768, (11), 2831-2840. (doi:10.1016/j.bbamem.2007.07.025).

Carravetta, M., Danquigny, A., Mamone, S., Cuda, F., Johannessen, O.G., Heinmaa, I., Panesar, K., Stern, R., Grossel, M.C., Horsewill, A.J., Samoson, A., Murata, M., Murata, Y., Komatsu, K. and Levitt, M.H. (2007) Solid-state NMR of endohedral hydrogen-fullerene complexes. Physical Chemistry Chemical Physics, 9, (35), 4879-4894. (doi:10.1039/b707075f).

Cavalli, G., Banu, S., Ranasinghe, R.T., Broder, G.R., Martins, H.F.P., Neylon, C., Morgan, H., Bradley, M. and Roach, P.L. (2007) Multistep synthesis on SU-8: Combining microfabrication and solid-phase chemistry on a single material. Journal of Combinatorial Chemistry, 9, (3), 462-472. (doi:10.1021/cc060079p).

Cavalli, Gabriel, Banu, Shahanara, Ranasinghe, Rohan T., Broder, Graham R., Martins, Hugo F.P., Neylon, Cameron, Morgan, Hywel, Bradley, Mark and Roach, Peter L. (2007) Multistep Synthesis on SU-8: Combining Microfabrication and Solid-Phase Chemistry on a Single Material. Journal of Combinatorial Chemistry, 9, (3), 462-472. (doi:10.1021/cc060079p).

Chanwitheesuk, Anchana, Teerawutgulrag, Aphiwat, Kilburn, Jeremy D. and Rakariyatham, Nuansri (2007) Antimicrobial gallic acid from Caesalpinia mimosoides Lamk. Food Chemistry, 100, (3), 1044-1048. (doi:10.1016/j.foodchem.2005.11.008).

Cheng, F., Codgbrook, H.L., Hector, A.L., Levason, W., Reid, G., Webster, M. and Zhang, W. (2007) Gallium(III) halide complexes with phosphines, arsines and phosphine oxides - a comparative study. Polyhedron, 26, (15), 4147-4155. (doi:10.1016/j.poly.2007.05.008).

Cheng, F., Davis, M.F., Hector, A.L., Levason, W., Reid, G., Webster, M. and Zhang, W.J. (2007) Synthesis, spectroscopic and structural systematics of complexes of germanium(IV) halides (GeX4, X = F, Cl, Br or I) with phosphane oxides and related oxygen donor ligands. European Journal of Inorganic Chemistry, (17), 2488-2495. (doi:10.1002/ejic.200700233).

Cheng, F., Hector, A.L., Levason, W., Reid, G., Webster, M. and Zhang, W. (2007) mu-1,2-Bis(diphenylphosphino)ethane-kappa P-2 : P-bis[trichloridogallium(III)]. Acta Crystallographica Section E-Structure Reports Online, 63, (6), M1761-U1580. (doi:10.1107/S1600536807024592).

Cheng, F., Hector, A.L., Levason, W., Reid, G., Webster, M. and Zhang, W.J. (2007) Preparation, characterization, and structural systematics of diphosphane and diarsane complexes of gallium(III) halides. Inorganic Chemistry, 46, (17), 7215-7223. (doi:10.1021/ic700895r).

Cheng, Fei, Codgbrook, Hannah L., Hector, Andrew L., Levason, William, Reid, Gillian, Webster, Michael and Zhang, Wenjian (2007) Gallium(III) halide complexes with phosphines, arsines and phosphine oxides – a comparative study. Polyhedron, 26, (15), 4147. (doi:10.1016/j.poly.2007.05.008).

Cheng, Fei, Davis, Martin F., Hector, Andrew L., Levason, William, Reid, Gillian, Webster, Michael and Zhang, Wenjian (2007) Synthesis, spectroscopic and structural systematics of complexes of Germanium(IV) Halides (GeX4, X = F, Cl, Br or I) with mono-, bi- and tri-Dentate and Macrocyclic Nitrogen Donor Ligands. European Journal of Inorganic Chemistry, 2007, (31), 4897-4905. (doi:10.1002/ejic.200700727).

Cheng, Fei, Hector, Andrew, Levason, William, Reid, Gillian, Webster, Michael and Zhang, Wenjian (2007) μ-1,2-Bis(diphenylphosphino)ethane-κ2P:P-bis[trichloridogallium(III)]. Acta Crystallographica Section E: Structure Reports Online, 63, (6), m1761-[9pp]. (doi:10.1107/S1600536807024592).

Cheng, Fei, Hector, Andrew L., Levason, William, Reid, Gillian, Webster, Michael and Zhang, Wenjian (2007) Structural diversity in gallium(III) complexes of the tripodal triarsine MeC(CH2AsMe2)3. Dalton Transactions, (21), 2207-2210. (doi:10.1039/b702791e).

Cini, R., Defazio, S., Tamasi, G., Casolaro, M., Messori, L., Casini, A., Morpurgo, M. and Hursthouse, M. (2007) fac-{Ru(CO)(3)}(2+)-core complexes and design of metal-based drugs. Synthesis, structure, and reactivity of Ru-thiazole derivative with serum proteins and absorption-release studies with acryloyl and silica hydrogels as carriers in physiological media. Inorganic Chemistry, 46, (1), 79-92. (doi:10.1021/ic060755s).

Cini, R., Tamasi, G., Defazio, S. and Hursthouse, M.B. (2007) Unusual coordinating behavior by three non-steroidal anti-inflammatory drugs from the oxicam family towards copper(II). Synthesis, X-ray structure for copper(II)-isoxicam, -meloxicam and -cinnoxicam-derivative complexes, and cytotoxic activity for a copper(II)-piroxicam complex. Journal of Inorganic Biochemistry, 101, (8), 1140-1152. (doi:10.1016/j.jinorgbio.2007.04.015).

Circu, V., Horton, P.N., Hursthouse, M.B. and Bruce, D.W. (2007) Mesomorphism of ortho-metallated imine complexes of the beta-diketonatoplatinum(II) fragment: crystal and molecular structure of three platinum imine complexes. Liquid Crystals, 34, (12), 1463-1472. (doi:10.1080/02678290701770343).

Coe, B.J., Curati, N.R.M., Fitzgerald, E.C., Coles, S.J., Horton, P.N., Light, M.E. and Hursthouse, M.B. (2007) Syntheses and properties of bimetallic chromophore-quencher assemblies containing ruthenium(II) and rhenium(I) centers. Organometallics, 26, (9), 2318-2329. (doi:10.1021/om070042x).

Cole, Robin M., Baumberg, Jeremy J., Garcia de Abajo, F. J., Mahajan, Sumeet, Abdelsalam, Mamdouh and Bartlett, Philip N. (2007) Understanding plasmons in nanoscale voids. Nano Letters, 7, (7), 2094-2100. (doi:10.1021/nl0710506).

Coles, S.J., Davies, D.B., Hacivelioglu, F., Hursthouse, M.B., Ibisoglu, H., Kilic, A. and Shaw, R.A. (2007) Dimorphism in 4,4,6,6-tetrachloro-2,2-(2,2-dimethylpropane-1,3-dioxy)-cyclotriphosphaz ene and 6,6-dichloro-2,2 : 4,4-bis(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene. Acta Crystallographica Section C-Crystal Structure Communications, 63, (3), O152-O156. (doi:10.1107/S0108270107003046).

Coles, S.J., Davies, D.B., Hursthouse, M.B., Ibisoglu, H., Kilic, A. and Shaw, R.A. (2007) 4,4,6,6-tetrachloro-2-[(2,4-dimethylphenyl)sulfanyl]-N-[4-(2,2,4,4-tetra chloro-1,3,5,7,11-pentaaza-2 lambda(5),4 lambda(5),6 lambda(5)-triphosphaspiro[5.5] undeca-1,3,5-trien7-yl)butyl]-1,3,5,2 lambda(5),4 lambda(5),6 lambda(5)-triaza-triphosphinin-2-amine. Acta Crystallographica Section E-Structure Reports Online, 63, (9), O3753-U2529. (doi:10.1107/S1600536807038962).

Coles, S.J., Davies, D.B., Hursthouse, M.B., Ibisoglu, H., Kilic, A. and Shaw, R.A. (2007) 4,4,6,6-Tetrachloro-2-[(2,4-dimethylphenyl)sulfanyl]-N-[4-(2,2,4,4-tetrachloro-1,3,5,7,11-pentaaza-25,45,65-triphosphaspiro[5.5]undeca-1,3,5-trien-7-yl)butyl]-1,3,5,25,45,65-triazatriphosphinin-2-amine. Acta Crystallographica Section E, 63, (9), 3753. (doi:10.1107/S1600536807038962).

Coles, S.J., Davies, D.B., Hursthouse, M.B., Kilic, A., Sahin, S., Shaw, R.A. and Uslu, A. (2007) Stereogenic properties of spiranes combined with one or two equivalent conventional centres of chirality. Journal of Organometallic Chemistry, 692, (13), 2811-2821. (doi:10.1016/j.jorganchem.2007.02.003).

Coles, S.J., Horton, P.N., Hursthouse, M.B., Clegg, W. and Harrington, R.W. (2007) The EPSRC National Crystallography Service: a valuable extension of your home laboratory. At BCA Annual Spring Meeting, Lancaster, UK, 04 - 06 Apr 2006.

Coles, Simon J. (2007) Capturing and sharing chemistry research data. In, ALPSP International Scholarly Communications Conference, London, UK, 13 Apr 2007. Southampton, UK, (Submitted).

Coles, Simon J. (2007) Capturing and sharing research data. In, Opening the Research Data Lifecycle Workshop, Birmingham, UK, 13 Mar 2007. 21pp.

Coles, Simon J. (2007) Chemistry research data in the modern age: a clear need for curation expertise. In, 3rd International Digital Curation Conference: "Curating our Digital Scientific Heritage: a Global Collaborative Challenge", Washington DC, USA, 11 - 13 Dec 2007. Southampton, UK, University of Southamton, 1-29. (Submitted).

Coles, Simon J. (2007) A repository based framework for capture, management, curation and dissemination of research data. In, The 2007 Microsoft eScience Workshop at RENCI, Chapel Hill, USA, 21 - 23 Oct 2007. Southampton, UK, University of Southampton, UK. (Submitted).

Coles, Simon J., Davies, D.B., Hacivelioglu, F., Hursthouse, Michael B., Ibisoglu, H., Kilic, A. and Shaw, R.A. (2007) Dimorphism in 4,4,6,6-tetrachloro-2,2-(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene and 6,6-dichloro-2,2:4,4-bis(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene. Acta Crystallographica Section C Crystal Structure Communications, 63, (3), o152-o156. (doi:10.1107/S0108270107003046).

Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kılıç, Adem, Shaw, Robert A. and Uslu, Aylin (2007) Stereogenic properties of spiranes combined with four equivalent conventional centres of chirality. Dalton Transactions, (20), 2040-2047. (doi:10.1039/b700464h).

Coles, Simon J., Davies, David B., Hursthouse, Michael B., Huth, Susanne L., Kilic, Adem, Light, Mark E., Odlyha, Marianne, Rutherford, John S., Shaw, Robert A. and Uslu, Aylin (2007) Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]. Chemistry Central Journal, 1 (doi:10.1186/1752-153X-1-20).

Coles, Simon J., Horton, Peter N., Hursthouse, Michael B., Male, Louise, Stephenson, Richard A., Clegg, William, Harrington, Ross W. and Russo, Luca (2007) The EPSRC National Crystallography Service – a valuable extension of your home laboratory. At BCA Spring Meeting 2007, Canterbury, UK, 17 - 19 Apr 2007. Southampton, UK,

Coombs, N.D., Day, J.K., Aldridge, S., Coles, S.J. and Hursthouse, M.B. (2007) Linking of main group metals via bridging halide ligands: Structures of the bromo-indanediyl dimer [{(eta(5)-C5H5)Fe(CO)(2)}(2)InBr](2) and the related lithium bromide adduct [(eta(5)-C5H5)Fe(CO)(2)](2)In(mu-Br)(2)Li(OEt2)(2). Main Group Metal Chemistry, 30, (4), 195-198.

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Dandia, A., Sarawgi, P., Bingham, A.L., Drake, J.E., Hursthouse, M.B., Light, M.E. and Ratnani, R. (2007) Regioselective synthesis of 4 '-amino-1 ' H-spiro[cyclohexane-1,2 '-(pyrimido [1,2-albenzimidazole)]-3 '-carbonitrile in aqueous medium. Journal of Chemical Research-S, S, (3), 155-159. (doi:10.3184/030823407X198582).

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Davis, M.F., Jura, M., Levason, W., Reid, G. and Webster, M. (2007) Synthesis and coordinating properties of the facultative Sb2O- and As2O-donor ligands O{(CH2)(2)ER2}(2) (E = Sb or As; R = Ph or Me). Journal of Organometallic Chemistry, 692, (25), 5589-5597. (doi:10.1016/j.jorganchem.2007.08.034).

Davis, M.F., Levason, W., Light, M.E., Ratnani, R., Reid, G., Saraswat, K. and Webster, M. (2007) Tungsten(VI) and molybdenum(VI) complexes with soft thioether ligand coordination: synthesis, spectroscopic and structural studies. European Journal of Inorganic Chemistry, 2007, (13), 1903-1910. (doi:10.1002/ejic.200700043).

Davis, M.F., Levason, W., Ratnani, R., Reid, G., Rose, T. and Webster, M. (2007) Synthesis and characterisation of W-VI complexes of phosphane oxide ligands, [WO2X2(OPR3)(2)] (X = F, Cl or Br; R = Me or Ph), and of the [MoO2F2(OPR3)(2)]. European Journal of Inorganic Chemistry, (2), 306-313. (doi:10.1002/ejic.200600823).

Davis, Martin, Levason, William, Light, Mark, Ratnani, Raju, Reid, Gillian, Saraswat, Keerti and Webster, Michael (2007) Tungsten(VI) and Molybdenum(VI) Complexes with Soft Thioether Ligand Coordination – Synthesis, Spectroscopic and Structural Studies. European Journal of Inorganic Chemistry, 2007, (13), 1903-1910. (doi:10.1002/ejic.200700043).

Day, Joanna K., Baghurst, Rebecca E., Strevens, Robert R., Light, Mark E., Hursthouse, Michael B., Stengel, Bruno F., Fallis, Ian A. and Aldridge, Simon (2007) Influence of ligand backbone flexibility in group 4 metal complexes of tetradentate mixed tertiary amine/alkoxide ligands. New Journal of Chemistry, 31, (1), 135-142. (doi:10.1039/b608680b).

Day, Joanna K., Bresner, Chrisopher, Fallis, Ian A., Ooi, Li-Ling, Watkin, David J., Coles, Simon J., Male, Louise, Hursthouse, Michael B. and Aldridge, Simon (2007) Synthesis of polymeric and macrocyclic Lewis acids: influence of backbone on degree of aggregation. Dalton Transactions, (32), 3486-3488. (doi:10.1039/b709042k).

Dehaen, W., Gale, P.A., Garcia-Garrido, S.E., Kostermans, M. and Light, M.E. (2007) Anion recognition by N-confused calix[4]pyrrole-alpha-carbaldehyde and its Knoevenagel reaction derivatives. New Journal of Chemistry, 31, (5), 691-696. (doi:10.1039/b616467f).

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Downing, S.P., Guadano, S.C., Pugh, D., Danopoulos, A.A., Bellabarba, R.M., Hanton, M., Smith, D. and Tooze, R.P. (2007) Indenyl- and fluorenyl-functionalized N-heterocyclic carbene complexes of titanium, zirconium, vanadium, chromium, and yttrium. Organometallics, 26, (15), 3762-3770. (doi:10.1021/om700269u).

Drake, J.E., Gurnani, C., Hursthouse, M.B., Light, M.E., Nirwan, M. and Ratnani, R. (2007) Synthesis and spectroscopic characterization of dimethyl/di(n-butyl)tin(IV)bis(O,O '-ditolyl dithiophosphate) complexes. Crystal structures of Me2Sn[S2P(OC6H4Me-o)(2)](2) and n-Bu2Sn[S2P(OC6H4Me-o)(2)](2). Applied Organometallic Chemistry, 21, (7), 539-544. (doi:10.1002/aoc.1265).

Drake, J.E., Hursthouse, M.B., Light, M.E., Kumar, R. and Ratnani, R. (2007) Trans-dibromodioxodimethylformamide molybdenum(VI) MoO2Br2(OCHNMe2)(2). Journal of Chemical Crystallography, 37, (6), 421-427. (doi:10.1007/s10870-007-9186-9).

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Dyke, J. M., Innocenti, Fabrizio, Dias , A.A., Goubet, M., Oleriu, R.I., Costa, M.L., Morris, A., Stranges, S. and Zuin, L. (2007) A study of the CF radical with PE and CIS spectroscopy: investigation of Rydberg series above the first ionization threshold. Molecular Physics , 105, (5-7), 755-769. (doi:10.1080/00268970601075279).

Dyke, John M., Lee, Edmond P.F., Mok, Daniel K.W. and Chau, F.T. (2007) Ab initio calculations on the X and A states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO. Journal of Chemical Physics, 127, 214307-214317. (doi:10.1063/1.2790892). (PMID:18067355).

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Evans, John, Dent, Andrew J., Diaz-Moreno, Sofia, Fiddy, Steven G., Jyoti, Bhrat, Newton, Mark A. and Tromp, Moniek (2007) In situ structure-function studies of oxide supported rhodium catalysts by combined energy dispersive XAFS and DRIFTS spectroscopies. AIP Conference Proceedings, 882, 603-607. (doi:10.1063/1.2644606).

Evans, John, Levason, William, Manning, Joanna M., Reid, Gillian, Tsoureas, Nikolaos and Webster, Michael (2007) Reversible structural isomerisation in rare thioether complexes of cobalt(II)-effects of ligand architecture. Dalton Transactions, (20), 1986-1988. (doi:10.1039/b702792c).

Evans, John, Puig-Molina, Anna and Tromp, Moniek (2007) In situ EXAFS characterization of nanoparticulate catalysts. Materials Research Society , 32, (12), 1038-1043.

Fendt, Leslie-Anne, Bouamaied, Imenne, Thöni, Sandra, Amiot, Nicolas and Stulz, Eugen (2007) DNA as supramolecular scaffold for porphyrin arrays on the nanometer scale. Journal of the American Chemical Society, 129, (49), 15319-15329. (doi:10.1021/ja075711c).

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Ferrarini, A., Greco, C. and Luckhurst, G.R. (2007) On the flexoelectric coefficients of liquid crystal monomers and dimers: a computational methodology bridging length-scales. Journal of Materials Chemistry, 17, (11), 1039-1042. (doi:10.1039/b618928h).

Fiddy, S.G., Evans, J., Neisius, T., Newton, M.A., Tsoureas, N., Tulloch, A.A.D. and Danopoulos, A.A. (2007) Comparative experimental and EXAFS studies in the Mizoroki-Heck reaction with heteroatom-functionalised N-heterocyclic carbene palladium catalysts. Chemistry-a European Journal, 13, (13), 3652-3659. (doi:10.1002/chem.200601278).

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Fisher, M.G., Gale, P.A. and Light, M.E. (2007) A simple benzimidazole-based receptor for barbiturate and urea neutral guests that functions in polar solvent mixtures. New Journal of Chemistry, 31, (9), 1583-1584. (DOI:10.1039/b705854c).

Fitzmaurice, R.J., Gaggini, F., Srinivasan, N. and Kilburn, J.D. (2007) Carboxylate binding in polar solvents using pyridylguanidinium salts. Organic & Biomolecular Chemistry, 5, (11), 1706-1714. (doi:10.1039/b700988g).

Frey, Jeremy G. (2007) Science as a collaborative process - the Scholarly Knowledge Cycle and Blogging the Laboratory (Smartlab 2.5?). In, Web 2.0 and Grids Workshop at OGF19, Chapel Hill, NC, USA, 29 Jan 2007. USA, Open Grid Forum.

Galati, Rosa, Hughes, Robert W., Knee, Christopher S., Henry, Paul F. and Weller, Mark T. (2007) The structure of superconducting RbOs2O6 between 2 K and 300 K. Journal of Materials Chemistry, 17, (2), 160-163. (doi:10.1039/b613083f).

Gale, P.A. (2007) Supramolecular chemistry anniversary. Chemical Society Reviews, 36, (2), 141-142.

Gale, Philip A., Garric, Joachim, Light, Mark E., McNally, Beth A. and Smith, Bradley D. (2007) Conformational control of HCl co-transporter: imidazole functionalised isophthalamide vs. 2,6-dicarboxamidopyridine. Chemical Communications, 2007, (17), 1736-1738. (doi:10.1039/b703259E).

Garcia-Garrido, S.E., Caltagirone, C., Light, M.E. and Gale, P.A. (2007) Acridinone-based anion receptors and sensors. Chemical Communications, (14), 1450-1452. (doi:10.1039/b618072h).

Gelbrich, T., Hursthouse, M.B. and Threlfall, T.L. (2007) Structural systematics of 4,4 '-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimerbased isostructures. Acta Crystallographica Section B-Structural Science, 63, 621-632. (doi:10.1107/S010876810701395X).

Gelbrich, T., Hursthouse, M.B. and Threlfall, T.L. (2007) Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures. Acta Crystallographica Section B: Structural Science, 63, (4), 621-632. (doi:10.1107/S010876810701395X).

Gelbrich, T., Threlfall, T.L., Bingham, A.L. and Hursthouse, M.B. (2007) Polymorph VI of sulfapyridine: interpenetrating two- and three-dimensional hydrogen-bonded nets formed from two tautomeric forms. Acta Crystallographica Section C-Crystal Structure Communications, 63, O323-O326. (doi:10.1107/S0108270107017817).

Geldhill, Robert, Kent, Sarah, Milsted, Andrew, Chapman, Richard, Essex, Jonathan W. and Frey, Jeremy G. (2007) e-Malaria: the schools malaria project. Concurrency and Computation: Practice and Experience, 20, (3), 225-238. (doi:10.1002/cpe.1193).

Gerrard, Simon R., Natarajan, Srinivasan, Fox, Keith R. and Brown, Tom (2007) CG base pair recognition within DNA triple helices using N-methyl-3H-pyrrolo[2,3-d]pyrimidin-2(7H)-one nucleoside analogues. Nucleosides, Nucleotides and Nucleic Acids, 26, (10-12), 1363-1367. (doi:10.1080/15257770701533958).

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Greef, R., Frey, J.G., Robinson, J. and Danos, L. (2007) Adsorption of rhodamine 6G at the water-air interface. Physica Status Soilidi (C), 5, (5), 1187-1189. (doi:10.1002/pssc.200777821). (Submitted).

Grossel, M.C., Dwyer, A.N., Hursthouse, M.B. and Orton, J.B. (2007) Solid-state assemblies from pyridine-2,6-dicarboxylates: "changing the instruction set through hydration''. Crystengcomm, 9, (3), 207-210. (doi:10.1039/b617051j).

Grossel, Martin C (2007) Supramolecular approaches to molecular machines. In, Rao, C.N.R., Műller, Achim and Cheetham, Anthony K. (eds.) Nanomaterials Chemistry. Weinheim FRG, Wiley, 319-352.

Grossel, Martin C., Dwyer, Andrew N., Hursthouse, Michael B. and Orton, James B. (2007) Solid-state assemblies from pyridine-2,6-dicarboxylates: “changing the instruction set through hydration”. CrystEngComm, 9, (9), 207-210. (doi:10.1039/b617051j).

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Hague, C.V., Dymond, M.K. and Attard, G.S. (2007) A quantitative characterisation of phospholipid composition and biosynthesis in HeLa cells and nuclei. Chemistry and Physics of Lipids, 149, S78-S78. (doi:10.1016/j.chemphyslip.2007.06.179).

Haider, S., Khalid, S., Tucker, S.J., Ashcroft, F.M. and Sansom, M.S.P. (2007) Molecular dynamics simulations of inwardly rectifying (Kir) potassium channels: A comparative study. Biochemistry, 46, (12), 3643-3652.

Hammond, N., Koumi, P., Langley, G.J., Lowe, A. and Brown, T. (2007) Rapid mass spectrometric identification of human genomic polymorphisms using multiplexed photocleavable mass-tagged probes and solid phase capture. Organic & Biomolecular Chemistry, 5, (12), 1878-1885. (doi:10.1039/b704587e).

Hanstein, S., Martinez-Bonastre, A., Nestler, U. and Bartlett, P.N. (2007) Controlling solubility of polymeric anions in supramolecular assemblies with poly(aniline) for microsensors and actuators in human tissue. Sensors and Actuators B-Chemical, 125, (1), 284-300. (doi:10.1016/j.snb.2007.02.015).

Harrowven, David C., Pascoe, David D. and Guy, Ian L. (2007) Thermally induced cyclobutenone rearrangements and domino reactions. Angewandte Chemie International Edition, 46, (3), 425-428. (doi:10.1002/anie.200603538). (PMID:17146823).

Hayden, B.E., Pletcher, D. and Rendall, M.E.J.P. (2007) CO oxidation on gold in acidic environments: particle size and substrate effects. Journal of Physical Chemistry C, 111, (45), 17044-17051. (doi:10.1021/jp074651u).

Hayden, B.E., Pletcher, D.J.P. and Suchsland, J. (2007) Enhanced activity for electrocatalytic oxidation of carbon monoxide on titania-supported gold nanoparticles. Angewandte Chemie-International Edition, 46, (19), 3530-3532. (doi:10.1002/anie.200604633).

Hayden, Brian E., Pletcher, Derek and Suchsland, Jens-Peter (2007) Enhanced activity for electrocatalytic exidation of carbon monoxide on titania-supported gold nanoparticles. Angewandte Chemie, 46, (19), 3530-3532. (doi:10.1002/ange.200604633).

Heathcote, Robert, Howell, James A.S., Jennings, Nicola, Cartlidge, David, Cobden, Lisa, Coles, Simon and Hursthouse, Michael (2007) Gold(I)-isocyanide and gold(I)-carbene complexes as substrates for the laser decoration of gold onto ceramic surfaces. Dalton Transactions, (13), 1309-1315. (doi:10.1039/b617347k).

Hector, A.L. (2007) Materials synthesis using oxide free sol-gel systems. Chemical Society Reviews, 36, (11), 1745-1753.

Hector, A.L., Levason, W., Middleton, A.J., Reid, G. and Webster, M. (2007) Vanadium(IV) and oxidovanadium(IV) and -(V) complexes with soft thioether coordination - Synthesis, spectroscopic and structural studies. European Journal of Inorganic Chemistry, (23), 3655-3662. (doi:10.1002/ejic.200700349).

Hector, Andrew L. (2007) Materials synthesis using oxide free sol–gel systems. Chemical Society Reviews, 36, (11), 1745-1753. (doi:10.1039/b608838b).

Hector, Andrew L., Levason, William, Middleton, Annie, Reid, Gillian and Webster, Michael (2007) Vanadium(IV) and Oxidovanadium(IV) and -(V) complexes with soft thioether coordination: synthesis, spectroscopic and structural studies. European Journal of Inorganic Chemistry, 2007, (23), 3655-3662. (doi:10.1002/ejic.200700349).

Henderson, S.J., Shebanova, O., Hector, A.L., McMillan, P.F. and Weller, M.T. (2007) Structural variations in pyrochlore-structured Bi2Hf2O7, Bi2Ti2O7 and Bi2Hf2-xTixO7 solid solutions as a function of composition and temperature by neutron and X-ray diffraction and Raman spectroscopy. Chemistry of Materials, 19, (7), 1712-1722. (doi:10.1021/cm062864a).

Henderson, Stuart J., Shebanova, Olga, Hector, Andrew L., McMillan, Paul F. and Weller, Mark T. (2007) Structural variations in pyrochlore-structured Bi2Hf2O7, in Bi2Ti2O7 and in Bi2Hf2-xTixO7 solid solutions as a function of composition and temperature by neutron and x-ray diffraction and Raman spectroscopy. Chemistry of Materials, 19, (7), 1712-1722. (doi:10.1021/cm062864a).

Hickey, P.J., Knee, C.S., Henry, P.F. and Weller, M.T. (2007) Spin-crossover structural transition in the layered perovskite Gd2SrCo2O7. Physical Review B, 75, (2) (doi:10.1103/PhysRevB.75.024113).

Holmes, D., She, J.K., Roach, P.L. and Morgan, H. (2007) Bead-based immunoassays using a micro-chip flow cytometer. Lab on a Chip, 7, (8), 1048-1056. (doi:10.1039/b707507n).

Howard, A.G. and Khdary, N.H. (2007) Spray synthesis of monodisperse sub-micron spherical silica particles. Materials Letters, 61, (8-9), 1951-1954. (doi:10.1016/j.matlet.2006.07.110).

Howard-Jones, Annaleise R., Elkins, Jonathan M., Clifton, Ian J., Roach, Peter L., Adlington, Robert M., Baldwin, Jack E. and Rutledge, Peter J. (2007) Interactions of isopenicillin N synthase with cyclopropyl-containing substrate analogues reveal new mechanistic insight. Biochemistry, 46, (16), 4755-4762. (doi:10.1021/bi062314q).

Innocenti, F., Zuin, L., Costa, M.L., Dias, A.A., Goubet, M., Morris, A., Oleriu, R.I., Stranges, S. and Dyke, J. M. (2007) A study of the NO radical with PE and CIS spectroscopy: investigation of Rydberg states above the first ionization threshold. Molecular Physics , 105, (5-7), 771-796. (doi:10.1080/00268970601075279).

Innocenti, Fabrizio, Zuin, Lucia, Costa, Maria L., Dias, Antonio A. and Morris, Alan (2007) Measurement of the partial photoionization cross sections and asymmetry parameters of S atoms in the photon energy range 10.0-30.0 eV using constant-ionic-state spectroscopy. Journal of Chemical Physics, 126, (15) (doi:10.1063/1.2720391).

Innocenti, Fabrizio, Zuin, Lucia, Costa, Maria L., Dias, Antonio A., Morris, Alan, Stranges, Stefano and Dyke, John M. (2007) Measurement of the partial photoionization cross sections and asymmetry parameters of S atoms in the photon energy range 10.0–30.0 eV using constant-ionic-state spectroscopy. Journal of Chemical Physics, 126, (154310), 1-13. (doi:10.1063/1.2720391).

Jackson, Andrew W. and Hector, Andrew L. (2007) A nonoxidic sol-gel route to titanium nitride and carbonitride films by primary amine condensation. Journal of Materials Chemistry, 17, (10), 1016-1022. (doi:10.1039/b616067k).

Ju-Nam, Y., Allen, D.W., Gardiner, P.H.E., Light, M.E., Hursthouse, M.B. and Bricklebank, N. (2007) The synthesis and characterisation of masked phosphonioalkyl selenoates: potential ligands for the production of functionalised gold nanoparticles. Journal of Organometallic Chemistry, 692, (22), 5065-5070. (doi:10.1016/j.jorganchem.2007.07.038).

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Khalid, Syma and Sansom, Mark S.P. (2007) A comparative molecular dynamics simulation study of the TonB-Dependent transporters: FpvA, FhuA, FecA, FepA and BtuB. Biophysical Journal, (2007 Abstracts ), p.554A.

Kittidachachan, P., Markvart, T., Bagnall, D.M., Greef, R. and Ensell, G.J. (2007) A detailed study of p-n junction solar cells by means of collection efficiency. Solar Energy Materials and Solar Cells, 91, (2-3), 160-166. (doi:10.1016/j.solmat.2006.08.002).

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Kumar, R., Singh, A. K., Drake, J. E., Hursthouse, M. B. and Little, M. E. (2007) Tellurium-chlorine secondary interactions in palladium(II) complex of MeOC6H4TeCH2CH2NHCH(CH3)C6H4-2-OH resulting in self-assembled bimolecular aggregates with short palladium-palladium distances. Structural Chemistry, 18, (2), 203-207. (doi:10.1007/s11224-006-9077-2).

Kumar, Ravindra, El-Sagheer, Afaf, Tumpane, John, Lincoln, Per, Wilhelmsson, L. Marcus and Brown, Tom (2007) Template-directed oligonucleotide strand ligation, covalent intramolecular DNA circularization and catenation using click chemistry. Journal of the American Chemical Society, 129, (21), 6859-6864. (doi:10.1021/ja070273v).

Langley, G.J., Herniman, J.M. and Townell, M.S. (2007) 2B or not 2B, that is the question: further investigations into the use of pencil as a matrix for matrix-assisted laser desorption/ionisation. Rapid Communications in Mass Spectrometry, 21, (2), 180-190. (doi:10.1002/rcm.2827).

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Lee, E.P.F., Dyke, J.M., Chow, W.K., Chau, F.T. and Mok, D.K.W. (2007) DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3Br. Journal of Computational Chemistry, 28, (9), 1582-1592. (doi:10.1002/jcc.20695).

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