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Number of items: 389.


Abraham, MH; Abraham, RJ; Byrne, J; Griffiths, L; (2006) NMR method for the determination of solute hydrogen bond acidity. J Org Chem , 71 (9) pp. 3389-3394. 10.1021/jo052631n.

Abraham, MH; Dearden, JC; Bresnen, GM; (2006) Hydrogen bonding, steric effects and thermodynamics of partitioning. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY , 19 (4) pp. 242-248. 10.1002/poc.1027.

Abraham, MH; Ibrahim, A; (2006) Gas to olive oil partition coefficients: a linear free energy analysis. J Chem Inf Model , 46 (4) pp. 1735-1741. 10.1021/ci060047p.

Abraham, MH; Ibrahim, A; Acree, WE; (2006) Air to brain, blood to brain and plasma to brain distribution of volatile organic compounds: linear free energy analyses. Eur J Med Chem , 41 (4) pp. 494-502. 10.1016/j.ejmech.2006.01.004.

Abraham, MH; Ibrahim, A; Acree, WE; (2006) Air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs: linear free energy analyses. Chem Res Toxicol , 19 (6) pp. 801-808. 10.1021/tx050337k.

Abraham, MH; Ibrahim, A; Zhao, Y; Acree, WE; (2006) A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J Pharm Sci , 95 (10) pp. 2091-2100. 10.1002/jps.20595.

Abrahamsson, M; Hammarstrom, L; Tocher, DA; Nag, S; Datta, D; (2006) Modulation of the lowest metal-to-ligand charge-transfer state in [Ru(bpy)(2)(N-N)](2+) systems by changing the N-N from hydrazone to azine: Photophysical consequences. INORG CHEM , 45 (23) 9580 - 9586. 10.1021/ic061116k.

Agger, JR; Shoaee, M; Mistry, M; Slater, B; (2006) Crystal growth of analcime studied by AFM and atomistic simulation. In: JOURNAL OF CRYSTAL GROWTH. (pp. 78 - 82). ELSEVIER SCIENCE BV

Akhtar, MJ; Catlow, CRA; Slater, B; Walker, AM; Woodley, SM; (2006) Bulk and surface simulation studies of La1-xCaxMnO3. CHEM MATER , 18 (6) 1552 - 1560. 10.1021/cm052260r.

Ali, A.B.; (2006) The incorporation of sulfur, oxygen and nitrogen containing organic molecules into triosmium clusters. Doctoral thesis, University of London. Green open access

Aliev, AE; Hilton, ST; Motherwell, WB; Selwood, DL; (2006) A concise approach to the epidithiodiketopiperazine (ETP) core. TETRAHEDRON LETT , 47 (14) 2387 - 2390. 10.1016/j.tetlet.2006.01.156.

Aliev, AE; Law, RV; (2006) Solid State NMR Spectroscopy. In: Webb, GA, (ed.) Nuclear Magnetic Resonance, volume 35. (pp. 234-312). The Royal Society of Chemistry

Anastasi, C; Crowe, MA; Powner, MW; Sutherland, JD; (2006) Direct assembly of nucleoside precursors from two- and three-carbon units. Angew Chem Int Ed Engl , 45 (37) pp. 6176-6179. 10.1002/anie.200601267.

Anderson, JC; Chapman, HA; (2006) Aluminum amalgam for the reduction of sensitive beta-nitroamines to 1,2-diamines. SYNTHESIS-STUTTGART (19) 3309 - 3315. 10.1055/s-2006-950229.

Ashraf, S; Blackman, CS; Hyett, G; Parkin, IP; (2006) Aerosol assisted chemical vapour deposition of MoO3 and MoO2 thin films on glass from molybdenum polyoxometallate precursors; thermophoresis and gas phase nanoparticle formation. J MATER CHEM , 16 (35) 3575 - 3582. 10.1039/b607335b.

Austen, K.F.; (2006) Computer modelling of the structure and reactivity of carbonate minerals. Doctoral thesis, University of London. Green open access

Avent, AG; Crimmin, MR; Hill, MS; Hitchcock, PB; (2006) Reactivity of [HC{(C(Me)N(Dipp))}(2)-Ca{N(SiMe3)(2)}(THF)] (Dipp = (C6H3Pr2)-Pr-i-2,6) with C-H acids: Synthesis of heteroleptic calcium eta(5)-organometallics. J ORGANOMET CHEM , 691 (6) 1242 - 1250. 10.1016/j.jorganchem.2005.11.065.


Barducci, A; Chelli, R; Procacci, P; Schettino, V; Gervasio, FL; Parrinello, M; (2006) Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding. J Am Chem Soc , 128 (8) pp. 2705-2710. 10.1021/ja057076l.

Barnett, SA; Broder, CK; Shankland, K; David, WIF; Ibberson, RM; Tocher, DA; (2006) Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene. ACTA CRYSTALLOGR B , 62 287 - 295. 10.1107/S0108768105042102.

Barnett, SA; Hulme, AT; Tocher, DA; (2006) 5-fluorouracil and thymine form a crystalline solid solution. ACTA CRYSTALLOGR C , 62 O412 - O415. 10.1107/S0108270106019688.

Barnett, SA; Pradon, J; Lewis, TC; Tocher, DA; (2006) 1-Chloro-3,4-dinitrobenzene-1,4-dioxane (1/1). ACTA CRYSTALLOGR E , 62 O1662 - O1663. 10.1107/S1600536806011226. Gold open access

Barnett, SA; Tocher, DA; Vickers, M; (2006) The solvates of o-acetamidobenzamide. CRYSTENGCOMM , 8 (4) 313 - 319. 10.1039/b600288a.

Barrett, PA; Sankar, G; Stephenson, R; Catlow, CRA; Thomas, JM; Jones, RH; Teat, SJ; (2006) A new addition to the Phillipsite family of molecular sieves: A divalent metal-ion-framework substituted microporous aluminophosphate (DAF-8). SOLID STATE SCI , 8 (3-4) 337 - 341. 10.1016/j.solidstatesciences.2006.02.009.

Battaglia, G; Ryan, AJ; (2006) Effect of amphiphile size on the transformation from a lyotropic gel to a vesicular dispersion. MACROMOLECULES , 39 (2) pp. 798-805. 10.1021/ma052108a.

Battaglia, G; Ryan, AJ; (2006) Neuron-like tubular membranes made of diblock copolymer amphiphiles. Angew Chem Int Ed Engl , 45 (13) pp. 2052-2056. 10.1002/anie.200503334.

Battaglia, G; Ryan, AJ; (2006) Pathways of polymeric vesicle formation. J Phys Chem B , 110 (21) pp. 10272-10279. 10.1021/jp060728n.

Battaglia, G; Ryan, AJ; Tomas, S; (2006) Polymeric vesicle permeability: a facile chemical assay. Langmuir , 22 (11) pp. 4910-4913. 10.1021/la060354p.

Beale, AM; Grandjean, D; Kornatowski, J; Glatzel, P; de Groot, FMF; Weckhuysen, BM; (2006) Unusual Coordination Behavior of Cr 3+ in Microporous Aluminophosphates. The Journal of Physical Chemistry B , 110 (2) pp. 716-722. 10.1021/jp0531006.

Beale, AM; Sankar, G; (2006) Understanding the crystallization of nanosized cobalt aluminate spinel from ion-exchanged zeolites using combined in situ QEXAFS/XRD. CHEM MATER , 18 (2) 263 - 272. 10.1021/cm050797z.

Beale, AM; van der Eerden, AM; Jacques, SD; Leynaud, O; O'Brien, MG; Meneau, F; Nikitenko, S; (2006) A combined SAXS/WAXS/XAFS setup capable of observing concurrent changes across the nano-to-micrometer size range in inorganic solid crystallization processes. J Am Chem Soc , 128 (38) pp. 12386-12387. 10.1021/ja062580r.

Beale, AM; van der Eerden, AMJ; Grandjean, D; Petukhov, AV; Smith, AD; Weckhuysen, BM; (2006) Monitoring the coordination of aluminium during microporous oxide crystallisation by in situ soft X-ray absorption spectroscopy. Chemical Communications (42) p. 4410. 10.1039/b610080e.

Berlier, G; Meneau, F; Sankar, G; Catlow, CRA; Thomas, JM; Spliethoff, B; Schuth, F; (2006) Synthesis and characterisation of small ZnS particles. RES CHEM INTERMEDIAT , 32 (7) 683 - 693.

Bernard, JM; Quirico, E; Brissaud, O; Montagnac, G; Reynard, B; McMillan, P; Coll, P; (2006) Reflectance spectra and chemical structure of Titan's tholins: Application to the analysis of Cassini-Huygens observations. ICARUS , 185 (1) 301 - 307. 10.1016/j.icarus.2006.06.004.

Bikondoa, O; Pang, CL; Ithnin, R; Muryn, CA; Onishi, H; Thornton, G; (2006) Direct visualization of defect-mediated dissociation of water on TiO2(110). NAT MATER , 5 (3) 189 - 192. 10.1038/nmat1592.

Binions, R; Carmalt, CJ; Parkin, IP; (2006) Antimony oxide thin films from the atmospheric pressure chemical vapour deposition reaction of antimony pentachloride and ethyl acetate. POLYHEDRON , 25 (15) 3032 - 3038. 10.1016/j.poly.2006.05.006.

Binions, R.; (2006) Chemical vapour deposition of metal oxides and phosphides. Doctoral thesis, University of London. Green open access

Blanchard, M; Wright, K; Catlow, CRA; (2006) Arsenic incorporation in FeS2 pyrite. Presented at: 16th Annual V M Goldschmidt Conference, Melbourne, AUSTRALIA.

Bonville, P; Dupuis, V; Vincent, E; Lippens, PE; Wills, AS; (2006) Fe-57 Mossbauer spectra and magnetic data from the kagome antiferromagnet H3O-jarosite. HYPERFINE INTERACT , 168 (1-3) pp. 1085-1089. 10.1007/s10751-006-9441-z.

Bonville, P; Dupuis, V; Vincent, E; Lippens, PE; Wills, AS; (2006) <sup>57</sup>Fe Mossbauer spectra and magnetic data in the kagome antiferromagnet H3O-jarosite. Hyperfine Interactions , 168 1085-.

Boscher, N.D.; (2006) Atmospheric pressure chemical vapour deposition of transition metal selenide thin films. Doctoral thesis, University of London. Green open access

Boscher, ND; Carmalt, CJ; Palgrave, RG; Gil-Tomas, JJ; Parkin, IP; (2006) Atmospheric pressure CVD of molybdenum diselenide films on glass. CHEM VAPOR DEPOS , 12 (11) 692 - 698. 10.1002/cvde.200606502.

Boscher, ND; Carmalt, CJ; Parkin, IP; (2006) Atmospheric pressure CVD of TiSe2 thin films on glass. CHEM VAPOR DEPOS , 12 (1) 54 - 58. 10.1002/cvde.200506423.

Boscher, ND; Carmalt, CJ; Parkin, IP; (2006) Atmospheric pressure chemical vapor deposition of WSe2 thin films on glass - highly hydrophobic sticky surfaces. J MATER CHEM , 16 (1) 122 - 127. 10.1039/b514440j.

Boscher, ND; Carmalt, CJ; Parkin, IP; (2006) Atmospheric pressure chemical vapour deposition of NbSe2 thin films on glass. EUR J INORG CHEM (6) 1255 - 1259. 10.1002/ejic.200500857.

Boulet, P; Greenwell, HC; Stackhouse, S; Coveney, PV; (2006) Recent advances in understanding the structure and reactivity of clays using electronic structure calculations. J MOL STRUC-THEOCHEM , 762 (1-3) 33 - 48. 10.1016/j.theochem.2005.10.028.

Bowker, M; Stone, P; Smith, R; Fourre, E; Ishii, M; de Leeuw, NH; (2006) The surface structure of BaO on Pt(111): (2x2)-reconstructed BaO(111). SURF SCI , 600 (10) 1973 - 1981. 10.1016/j.susc.2006.02.041.

Bridges, CA; Hansen, T; Wills, AS; Luke, GM; Greedan, JE; (2006) Frustrated magnetism and the effects of titanium substitution in the mixed-valence oxide BaV10-xTixO15. PHYS REV B , 74 (2) , Article 024426. 10.1103/PhysRevB.74.024426.

Brown, WA; Viti, S; Wolff, AJ; Bolina, AS; (2006) Laboratory investigations of the role of the grain surface in astrochemical models. FARADAY DISCUSSIONS , 133 113 - 124. 10.1039/b516770a.

Bull, CL; Kawashima, T; McMillan, PF; Machon, D; Shebanova, O; Dalsenberger, D; Soignard, E; (2006) Crystal structure and high-pressure properties of gamma-Mo2N determined by neutron powder diffraction and X-ray diffraction. J SOLID STATE CHEM , 179 (6) pp. 1762-1767. 10.1016/j.jssc.2006.03.011.

Burnside, P; Price, SD; (2006) Electron transfer and bond-forming reactions following collisions of SF2+ with Ar. International Journal of Mass Spectrometry , 249-25 pp. 279-288. 10.1016/j.ijms.2005.12.015.

Bussi, G; Gervasio, FL; Laio, A; Parrinello, M; (2006) Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics. J Am Chem Soc , 128 (41) pp. 13435-13441. 10.1021/ja062463w.


C L Pang, AS; H Onishi, QC; Thornton, G; (2006) Non-contact atomic force microscopy imaging of water dissociation products on TiO2(110). Physical Review B , 74 (7) 073411-. 10.1103/PhysRevB.74.073411.

Caddick, S; (2006) Wiki and other ways to share learning online. NATURE , 442 (7104) 744 - 744. 10.1038/442744c.

Caddick, S; Muskett, FW; Stoneman, RG; Woolfson, DN; (2006) Synthetic ligands for apo-neocarzinostatin. J AM CHEM SOC , 128 (13) 4204 - 4205. 10.1021/ja058419i.

Cao, EH; Motherwell, WB; Gavriilidis, A; (2006) Single and multiphase catalytic oxidation of benzyl alcohol by tetrapropylammonium perruthenate in a mobile microreactor system. CHEM ENG TECHNOL , 29 (11) 1372 - 1375. 10.1002/ceat.200600107.

Cardell, D; Hogarth, G; Faulkner, S; (2006) A dithiocarbamate-stabilized copper(I) cube. INORG CHIM ACTA , 359 (4) 1321 - 1324. 10.1016/j.ica.2005.08.034.

Carmalt, CJ; King, SJ; (2006) Gallium(III) and indium(III) alkoxides and aryloxides. COORDIN CHEM REV , 250 (5-6) 682 - 709. 10.1016/j.ccr.2005.05.028.

Carmalt, CJ; Peters, ES; King, SJ; Mileham, JD; Tocher, DA; (2006) Moelcular Desing of Precursors for the CVD of Group 13 Chalcogenides. ACS symposium Series 917 Modern Aspects of Main Group Chemistry, Ed. Lattman, E., Kemp,R.A. , 917 pp. 376-389.

Carmalt, CJ; Peters, ES; King, SJ; Mileham, JD; Tocher, DA; (2006) Molecular design of precursors for the chemical vapor deposition of group 13 chalcogenides. In: Lattman, M and Kemp, RA, (eds.) MODERN ASPECTS OF MAIN GROUP CHEMISTRY. (pp. 376 - 389). AMER CHEMICAL SOC

Carroll, R.J.; (2006) N-heterocyclic carbenes and their application as ligands for transition metal mediated synthesis. Doctoral thesis, University of London. Green open access

Catlow, R; Woodley, SM; (2006) High performance computing in materials chemistry. Journal of Materials Chemistry , 16 (20) p. 1883. 10.1039/b605959g.

Cavigliasso, G; Kaltsoyannis, N; (2006) Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8](2-) (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues. DALTON T (46) 5476 - 5483. 10.1039/b613446g.

Cavigliasso, G; Kaltsoyannis, N; (2006) On the paucity of molecular actinide complexes with unsupported metal-metal bonds: A comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues. INORG CHEM , 45 (17) 6828 - 6839. 10.1021/ic060777e.

Cavigliasso, G.; Kaltsoyannis, N.; (2006) On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-Block analogues. Inorganic Chemistry , 45 (17) pp. 6828-6839. 10.1021/ic060777e.

Chalise, PR; Perni, S; Shama, G; Novac, BM; Smith, IR; Kong, MG; (2006) Interaction of sub-microsecond pulsed electric field with bacterial cells. In: Proceedings of the 27th International Power Modulator Symposium and 2006 High Voltage Workshops. (pp. 562 - 565). IEEE

Chalise, PR; Perni, S; Shama, G; Novac, BM; Smith, IR; Kong, MG; (2006) Lethality mechanisms in Escherichia coli induced by intense sub-microsecond electrical pulses. APPL PHYS LETT , 89 (15) , Article 153902. 10.1063/1.2361271.

Chaplin, T; D, C; R, J; H, M; A, P; S, ; (2006) Raman spectroscopic analysis of selected astronomical and cartographic folios from the early 13th century Islamic <i>'Book of Curiosities of the Sciences and Marvels for the Eyes'.</i>. Journal of Raman Spectroscopy , 37 (8) pp. 865-877. 10.1002/jrs.1536.

Chaplin, TD; Clark, RJH; Scott, DA; (2006) Study by Raman microscopy of nine variants of the green-blue pigment verdigris. Journal of Raman Spectroscopy , 37 (1-3) pp. 223-229. 10.1002/jrs.1469.

Chaudhry, AA; Haque, S; Kellici, S; Boldrin, P; Rehman, I; Khalid, FA; Darr, JA; (2006) Instant nano-hydroxyapatite: a continuous and rapid hydrothermal synthesis. Chem Commun (Camb) (21) pp. 2286-2288. 10.1039/b518102j.

Chen, B; Evans, JRG; (2006) Elastic moduli of clay platelets. Scripta Materialia , 54 (9) pp. 1581-1585. 10.1016/j.scriptamat.2006.01.018.

Chen, B; Evans, JRG; (2006) Nominal and effective volume fractions in polymer-clay nanocomposites. Macromolecules , 39 pp. 1790-1796. 10.1021/ma0522460.

Chen, B; Evans, JRG; (2006) Poly(epsilon-caprolactone)-clay nanocomposites: Structure and mechanical properties. Macromolecules , 39 (2) pp. 747-754. 10.1021/ma052154a.

Chen, B; Liu, S; Evans, JRG; (2006) Novel polymeric thermal actuators based on polymer-clay nanocomposites. Presented at: Chinese Polymer Symposium, Sichuan, P.R.China (Chinese Chem. Soc.; Chinese Mech. Eng. Soc.; Chinese Mater. Res. Soc.)October, 2006..

Chi, X; Yang, H; Yang, S; Evans, JRG; (2006) Direct extrusion freeforming of ceramic pastes. In: (pp. pp. 304-315).

Chin, J; Coveney, PV; (2006) Chirality and domain growth in the gyroid mesophase. P ROY SOC A-MATH PHY , 462 (2076) pp. 3575-3600. 10.1098/rspa.2006.1741.

Clark, RJH; Mirabaud, S; (2006) Identification of the pigments on a sixteenth century Persian book of poetry by Raman microscopy. Journal of Raman Spectroscopy , 37 pp. 235-239. 10.1002/jrs.1473.

Clarke, TM; Gordon, KC; Chan, WS; Phillips, DL; Wagner, P; Officer, DL; (2006) Raman spectroscopy of short-lived terthiophene radical cations generated by photochemical and chemical oxidation. Chemphyschem , 7 (6) pp. 1276-1285. 10.1002/cphc.200500680.

Clarke, TM; Gordon, KC; Kwok, WM; Phillips, DL; Officer, DL; (2006) Tuning from pi,pi to charge-transfer excited states in styryl-substituted terthiophenes: an ultrafast and steady-state emission study. J Phys Chem A , 110 (24) pp. 7696-7702. 10.1021/jp0600312.

Clarke, TM; Gordon, KC; Officer, DL; Grant, DK; (2006) The effect of oxidation on the structure of styryl-substituted sexithiophenes: a resonance Raman spectroscopy and density functional theory study. J Chem Phys , 124 (16) 164501-. 10.1063/1.2185095.

Cometto-Muñiz, JE; Cain, WS; Abraham, MH; Sánchez-Moreno, R; (2006) Chemical boundaries for detection of eye irritation in humans from homologous vapors. Toxicol Sci , 91 (2) pp. 600-609. 10.1093/toxsci/kfj157.

Cooper, TG; de Leeuw, NH; (2006) A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model. In: JOURNAL OF CRYSTAL GROWTH. (pp. 137 - 149). ELSEVIER SCIENCE BV

Coreno, M; de Simone, M; Green, JC; Kaltsoyannis, N; Narband, N; Sella, A; (2006) Photoelectron spectroscopy of Ce(eta-C5H5)(3) - Accessing two ion states on 4f ionization. CHEM PHYS LETT , 432 (1-3) 17 - 21. 10.1016/j.cplett.2006.10.029.

Coreno, M.; de Simone, M.; Green, J.C.; Kaltsoyannis, N.; Narband, N.; Sella, A.; (2006) Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization. Chemical Physics Letters , 432 (1-3) pp. 17-21. 10.1016/j.cplett.2006.10.029.

Coveney, PV; De Fabritiis, G; Harvey, MJ; Pickles, SM; Porter, AR; (2006) Coupled applications on distributed resources. COMPUT PHYS COMMUN , 175 (6) 389 - 396. 10.1016/j.cpc.2006.05.008.

Coveney, PV; Sadiq, SK; Saksena, RS; Thyveetil, J; Zasada, SJ; Mc Keown, M; Pickles, S; (2006) A lightweight application hosting environment for grid computing. In: Cox, SJ, (ed.) Proceedings of the UK e-Science All Hands Meeting 2006. (pp. 217 - 224). NATL E-SCIENCE CENTRE

Coveney, PV; Sadiq, SK; Saksena, RS; Zasada, SJ; (2006) Constructing chained molecular dynamics. Simulations of HIV-1 protease using the application hosting environment. In: Cox, SJ, (ed.) Proceedings of the UK e-Science All Hands Meeting 2006. (pp. 428 - 431). NATL E-SCIENCE CENTRE

Coveney, PV; Wattis, JAD; (2006) Coarse-graining and renormalization group methods for the elucidation of the kinetics of complex nucleation and growth processes. MOL PHYS , 104 (1) 177 - 185. 10.1080/00268970500317210.

Creighan, SC; Perry, JSA; Price, SD; (2006) The rovibrational distribution of H<sub>2</sub> and HD formed on a graphite surface at 15-50 K. The Journal of Chemical Physics , 124 114701-. 10.1063/1.2174878.

Cross, WB; Anderson, JC; Wilson, C; Blake, AJ; (2006) Molybdenum oxo-imido aryloxide complexes: Oxo analogues of olefin metathesis catalysts. INORG CHEM , 45 (11) 4556 - 4561. 10.1021/ic0521269.

Cutting, RS; Muryn, CA; Thornton, G; Vaughan, DJ; (2006) Molecular scale investigations of the reactivity of magnetite with formic acid, pyridine, and carbon tetrachloride. GEOCHIM COSMOCHIM AC , 70 (14) 3593 - 3612. 10.1016/j.gca.2006.04.034.


DUNNILL, C; (2006) Single-Step Synthesis and Surface-Assisted Growth of Superconducting TaS2 Nanowires. Angewandte Chemie , 118 (42) pp. 7218-7221. 10.1002/ange.200602614.

Davies, AG; Sella, A; Sivasubramaniam, R; (2006) Can mono- or di-butyltin chlorides produce tributyltin chloride at elevated temperatures? Implications for applications in chemical vapour deposition. J ORGANOMET CHEM , 691 (16) 3556 - 3561. 10.1016/j.jorganchem.2006.05.006.

De, S; Chowdhury, S; Tocher, DA; Datta, D; (2006) Molecular and supramolecular structures of benzil dihydrazone, an organic helical molecule. Comparison with diacetyl dihydrazone. CRYSTENGCOMM , 8 (9) 670 - 673. 10.1039/b608107j.

De Fabritiis, G; Delgado-Buscalioni, R; Coveney, PV; (2006) Multiscale modeling of liquids with molecular specificity. PHYS REV LETT , 97 (13) , Article 134501. 10.1103/PhysRevLett.97.134501. Green open access

De Fabritiis, G; Serrano, M; Espanol, P; Coveney, PV; (2006) Efficient numerical integrators for stochastic models. PHYSICA A , 361 (2) 429 - 440. 10.1016/j.physa.2005.06.090.

Deeming, AJ; Forth, C; Hogarth, G; (2006) Reactions of trans-[RuCl2(CO)(2)(PEt3)(2)]with 1,1-dithiolates: Stepwise formation of cis-[Ru(CO)(PEt3)(S2X)] (X = CNMe2, CNEt2, COEt, P(OEt)(2), PPh2). J ORGANOMET CHEM , 691 (1-2) 79 - 85. 10.1016/j.jorganchem.2005.08.051.

Deeming, AJ; Forth, C; Hogarth, G; (2006) Synthesis of cis-[Ru(CO)(2)(S2X)(2)] [X = CNMe2, COEt, PPh2, P(OEt)(2)] and molecular structure of [Ru(CO){eta(2)-S2P(OEt)(2)}{mu,eta(1),eta(2)-S2P(OEt)(2)}](2). TRANSIT METAL CHEM , 31 (1) 42 - 45. 10.1007/s11243-005-6339-6.

Deeming, AJ; Forth, C; Hogarth, G; (2006) Synthesis of cis-[Ru(CO)<sub>2</sub>(S<sub>2</sub>X)<sub>2</sub>][X=CNMe<sub>2</sub>, COEt, PPh<sub>2</sub>, P(OEt)<sub>2</sub>] and molecular structure of [Ru(CO){?<sup>2</sup>-S<sub>2</sub>P(OEt)<sub>2</sub>}{?,?<sup>1</sup>,?<sup>2</sup>-S<sub>2</sub>P. Transition Metal Chemistry , 31 pp. 42-45.

Delgado-Buscalioni, R; Coveney, PV; (2006) Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations. Presented at: 13th International Conference on Discrete Simulation of Fluid Dyanmics, Cambridge, MA.

Dimitratos, N; Lopez-Sanchez, JA; Lennon, D; Porta, F; Prati, L; Villa, A; (2006) Effect of particle size on monometallic and bimetallic (Au,Pd)/C on the liquid phase oxidation of glycerol. CATAL LETT , 108 (3-4) 147 - 153. 10.1007/s10562-006-0036-8.

Dimitratos, N; Messi, C; Porta, F; Prati, L; Villa, A; (2006) Investigation on the behaviour of Pt(0)/carbon and Pt(0),Au(0)/carbon catalysts employed in the oxidation of glycerol with molecular oxygen in water. J MOL CATAL A-CHEM , 256 (1-2) 21 - 28. 10.1016/j.molcata.2006.04.019.

Dimitratos, N; Vedrine, JC; (2006) Effect of Bronsted acidity in propane oxidation over Cs2.5H1.5PV1Mo11-xWxO40 polyoxometallate compounds. CATAL COMMUN , 7 (10) 811 - 818. 10.1016/j.catcom.2006.02.024.

Dimitratos, N; Vedrine, JC; (2006) Study of Ga modified Cs2.5H1.5PV1Mo11O40 heteropolyoxometallates for propane selective oxidation. J MOL CATAL A-CHEM , 255 (1-2) 184 - 192. 10.1016/j.molcata.2006.03.075.

Dimitratos, N; Villa, A; Bianchi, CL; Prati, L; Makkee, M; (2006) Gold on titania: Effect of preparation method in the liquid phase oxidation. APPL CATAL A-GEN , 311 185 - 192. 10.1016/j.apcata.2006.06.026.

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Hill, AF; Tocher, DA; White, AJP; Williams, DJ; Wilton-Ely, JDET; (2006) Erratum: Thiocarbamoyl complexes of rutheniutn (II), rhodium(UI), and iridium(III) (Organometallics (2005) 24 (5342-5355)). Organometallics , 25 (8) 2108-. 10.1021/om060182r.

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Hogarth, G; Richards, I; (2006) Molecular Structure of tetranuclear [{Mo<sub>2</sub>O(S<sub>2</sub>CNEt<sub>2</sub>)(η<sup>1</sup>-O<sub>2</sub>CCF<sub>3</sub>)(μ-N-o-tol)<sub>2</sub>}<sub>2</sub>(μ-O)(μ-O<sub>2</sub>CCF<sub>3</sub>)<sub>2</sub>] formed upon addition. Inorganica Chimica Acta , 359 pp. 1335-1338.

Hogarth, G; Richards, I; (2006) Molecular structure of tetranuclear [{Mo2O(S2CNEt2)(eta(1)-O2CCF3)(mu-N-o-tol)(2)}(2)(mu-O)(mu-O2CCF3)(2)] formed upon addition of trifluoroacetic acid to syn-[MoO(mu-N-o-tol)(S2CNEt2)](2). INORG CHIM ACTA , 359 (4) 1335 - 1338. 10.1016/j.ica.2005.08.035.

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Holt, KB; (2006) Using scanning electrochemical microscopy (SECM) to measure the electron-transfer kinetics of cytochrome c immobilized on a COOH-terminated alkanethiol monolayer on a gold electrode. LANGMUIR , 22 (9) 4298 - 4304. 10.1021/la0529916.

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Ingram, KIM; Kaltsoyannis, N; (2006) The performance of time-dependent density functional theory in the simulation of the electronic spectra of molecular uranium complexes. In: Recent advances in Actinide Science. (pp. 258-260). RSC Publishing

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Jee, CSY; Guo, ZX; Stoliarov, SI; Nyden, MR; (2006) Experimental and molecular dynamics studies of the thermal decomposition of a polyisobutylene binder. Acta Materialia , 54 (18) pp. 4803-4813. 10.1016/j.actamat.2006.06.014.

Jefferys, BR; Kelley, LA; Sergot, MJ; Fox, J; Sternberg, MJE; (2006) Capturing expert knowledge with argumentation: a case study in bioinformatics. BIOINFORMATICS , 22 (8) 924 - 933. 10.1093/bioinformatics/btl018.

Jones, J; Robinson, PD; Cook, RJ; Odell, E; Thompson, I; Yang, HY; Yang, S; (2006) Ceramic lattices for bone repair. Presented at: 84th General Session of the International Association for Dental Research (IADR), Brisbane, June/July, 2006..

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Kabir, SE; Saha, MS; Tocher, DA; Hossain, GMG; Rosenberg, E; (2006) Triosmium clusters containing bridging dppm and EPh (E = S, Te) ligands: X-ray structures of [(mu-H)Os-3(CO)(7)(mu-SPh){mu(3)-eta(4)-Ph2PCHP(Ph)C6H4}], [Os-3(CO)(8)- (mu-SPh)(2)(mu-dppm)] and [Os-3(CO)(8)(mu-TePh)(2)(mu-dppm)]. J ORGANOMET CHEM , 691 (1-2) 97 - 104. 10.1016/j.jorganchem.2005.08.034.

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Kaltsoyannis, N; Hay, PJ; Li, J; Blaudeau, JPB; B, E; (2006) Theoretical studies of the electronic structure of compounds of the actinide elements. In: Morss, LR and Edelstein, N and Fuger, J, (eds.) The Chemistry of the Actinide and Transactinide Elements. (pp. 1893-2012). Springer

Karamertzanis, PG; Price, SL; (2006) Energy minimization of crystal structures containing flexible molecules. J CHEM THEORY COMPUT , 2 (4) 1184 - 1199. 10.1021/ct600111s.

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Kervinen, K; Bruijnincx, PCA; Beale, AM; Mesu, JG; van Koten, G; Klein Gebbink, RJM; Weckhuysen, BM; (2006) Zeolite Framework Stabilized Copper Complex Inspired by the 2-His-1-carboxylate Facial Triad Motif Yielding Oxidation Catalysts. Journal of the American Chemical Society , 128 (10) pp. 3208-3217. 10.1021/ja0567992.

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Qureshi, U; Manning, TD; Blackman, C; Parkin, IP; (2006) Composite thermochromic thin films: (TiO2)-(VO2) prepared from titanium isopropoxide,VOCl3 and water. POLYHEDRON , 25 (2) 334 - 338. 10.1016/j.poly.2005.08.018.


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Remirez, CP; Caruana, DJ; (2006) Immobilisation of glucose oxidase in electrodeposited copper. ELECTROCHEM COMMUN , 8 (3) 450 - 454.

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Roberts, L; Blanshard, LJ; van Dam, KK; Price, SL; Price, LS; Brown, I; (2006) Providing an Effective Data Infrastructure for the Simulation of Complex Materials. Presented at: Fifth All Hands e-Science Meeting.


Sadiq, SK; Wan, S; Coveney, PV; (2006) Ensemble molecular dynamics simulations of HIV-1 protease with the inhibitor saquinavir: insights into the molecular basis of drug resistance caused by the G48V and L90M mutations. In: ANTIVIRAL THERAPY. (pp. S151 - S151). INT MEDICAL PRESS LTD

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Salzmann, CG; Loerting, T; Klotz, S; Mirwald, PW; Hallbrucker, A; Mayer, E; (2006) Isobaric annealing of high-density amorphous ice between 0.3 and 1.9 GPa: in situ density values and structural changes. PHYS CHEM CHEM PHYS , 8 (3) 386 - 397. 10.1039/b510168a.

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Sarantaridis, D; Atkinson, A; (2006) Mechanical Modelling of Redox Cycling Damage in Solid Oxide Fuel Cells. Presented at: 7th European SOFC Forum, Lucerne, Switzerland.

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Sassmannshausen, J; Green, JC; Stelzer, F; Baumgartner, J; (2006) Models for solvation of zirconocene cations: Synthesis, reactivity, and computational studies of phenylsilyl-substituted cationic and dicationic zirconocene compounds. ORGANOMETALLICS , 25 (11) pp. 2796-2805. 10.1021/om0509488.

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Sayle, TXT; Catlow, CRA; Maphanga, RR; Ngoepe, PE; Sayle, DC; (2006) Evolving microstructure in MnO2 using amorphisation and recrystallisation. Presented at: Summer School on New Advances in Crystal Growth and Nucleation of Complex Materials, Barga, ITALY.

Schiller, UD; (2006) Lattice Boltzmann D3Q19 implementation in ESPResSo. [Software]. The ESPResSo Team: Germany.

Schlapak, R; Pammer, P; Armitage, D; Zhu, R; Hinterdorfer, P; Vaupel, M; Fruhwirth, T; (2006) Glass surfaces grafted with high-density poly(ethylene glycol) as substrates for DNA oligonucleotide microarrays. LANGMUIR , 22 (1) 277 - 285. 10.1021/la0521793.

Sella, A; (2006) Chernobyl cataclysm. SOC CHEMICAL INDUSTRY

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Yang, HY; Yang, S; Chi, XP; Evans, JRG; (2006) Ceramic lattices prepared by extrusion freeforming. Presented at: Institute of Materials, Minerals and Mining Congress, London, April 2006.

Yang, HY; Yang, S; Chi, XP; Evans, JRG; (2006) Fine ceramic lattices prepared by extrusion freeforming. Journal of Biomedical Materials Research Part B: Applied Biomaterials , 79B (1) pp. 116-121. 10.1002/jbm.b.30520.

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Yu, M; Bovet, N; Satterley, CJ; Bengio, S; Lovelock, KRJ; Milligan, PK; Jones, RG; (2006) True nature of an archetypal self-assembly system: Mobile Au-thiolate species on Au(111). PHYS REV LETT , 97 (16) , Article 166102. 10.1103/PhysRevLett.97.166102. Green open access

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Zeinalipour-Yazdi, C; (2006) Electronic structure and interlayer binding energy of graphite (UCSD doctoral thesis). gradworks.umi.com

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