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Number of items: 342.

A

Abraham, MH (2003) Can we identify models for intestinal absorption, blood-brain barrier distribution and intestinal absorption? EUROQSAR DESIGNING DRUGS AND CROP PROTECTANTS : PROCESSES, PROBLEMS AND SOLUTIONS ED M FORD , D LIVINGSTONE , J DEARDEN AND H VAN DE WATERBEEMD , BLACKWELL , OXFORD 5 - 7.

Abraham, MH (2003) The determination of air/water partition coefficients for alkylcarboxylic acids by a new indirect method. Journal of Environmental Monitoring , 5 747 - 752.

Abraham, MH (2003) Can we identify models for intestinal absorption, blood-brain barrier distribution and intestinal absorption? In: Ford, M and Livingstone, D and Dearden, J and van de Waterbeemd, H, (eds.) EuroQSAR Designing drugs and crop protectants: processes, problems and solutions. (5 - 7). Blackwell: Oxford.

Abraham, MH and Hassanisadi, M and Jalali-Heravi, M and Ghafourian, T and Cain, WS and Cometto-Muniz, JE (2003) Draize rabbit eye test compatibility with eye irritation thresholds in humans; a quantitative structure-activity relationship analysis. Toxicological Sciences , 76 384 - 391.

Abraham, MH and Zissimos, AM and Acree, WE (2003) Partition of solutes into wet and dry ethers; an LFER analysis. New Journal of Chemistry , 27 1041 - 1044.

Abraham, MH and Zissimos, AM and Huddleston, JG and Wilauer, HD and Rodgers, RD and Acree, WE (2003) Some novel liquid partitioning systems: water-ionic liquids and aqueous biphasic systems. Industrial and Engineering Chemistry Research , 42 413 - 418.

Akutsu, H and Akutsu-Sato, A and Turner, SS and Day, P and Tocher, DA and Probert, MR and Howard, JAK and Le Pevelen, D and Klehe, AK and Singleton, J and Laukhin, VN (2003) Structures and properties of new superconductors, beta ''-(ET)(4)[(H3O)Ga(C2O4)(3)]Sol [Sol = nitrobenzene and pyridine]. SYNTHETIC METALS , 137 (1-3) 1239 - 1240. 10.1016/S0379-6799(02)01011-1.

Akutsu-Sato, A and Akutsu, H and Turner, SS and Le Pevelen, D and Day, P and Light, ME and Hursthouse, MB and Akutugawa, T and Nakamura, T (2003) Structures and Properties of BEDT-TTF Salts containing Channels of Protons. Synthetic Metals , 135-136 597 - 598.

Aliev, AE and Law, RV (2003) Solid-state NMR Spectroscopy. In: Specialist Periodical Report; Nuclear Magnetic Resonance. (238 - 308).

Anderson, JC and Blake, AJ and Arnall-Culliford, JC (2003) Synthesis of planar chiral ferrocenyl 1,3-diamines and 1,3-amino ethers. ORG BIOMOL CHEM , 1 (20) 3586 - 3591. 10.1039/b307014j.

Anderson, JC and Blake, AJ and Graham, JP and Wilson, C (2003) Investigation of the asymmetric ionic Diels-Alder reaction for the synthesis of cis-decalins. ORG BIOMOL CHEM , 1 (16) 2877 - 2885. 10.1039/b305116a.

Anderson, JC and Cran, JW and King, NP (2003) Studies into diastereoselective Dotz benzannulations for the synthesis of axially chiral biaryls. TETRAHEDRON LETT , 44 (42) 7771 - 7774. 10.1016/j.tetlet.2003.08.096.

Anderson, JC and Whiting, M (2003) Total synthesis of (+/-)-kainic acid with an aza-[2,31-Wittig sigmatropic rearrangement as the key stereochemical determining. J ORG CHEM , 68 (16) 6160 - 6163. 10.1021/jo030101q.

Anderson, JE and de Meijere, A and Kozhushkov, SI and Lunazzi, L and Mazzanti, A (2003) Conformational Studies by Dynamic NMR. 95.1 Rotation Around the Adamantyl-Alkyl Bond. Remote Substituent Effect on Conformational Equilibrium. Journal of Organic Chemistry , 68 8494 - 8499.

Arce, AJ and Machado, R and De Sanctis, Y and Gonz lez, T and Atencio, R and Deeming, AJ (2003) Reactions of the clusters [Os3(CO)10(MeCN)2)] and [Ru3(CO)12] with (2-aminophenyl)phosphine P(2-NH2C6H4)H2. A comparison of the reactivity of amino and phosphino groups with clusters. Inorganica Chimica Acta , 344 123 - 127.

Ashworth, TV and Pang, CL and Wincott, PL and Vaughan, DJ and Thornton, G (2003) Imaging in situ cleaved MgO(100) with non-contact atomic force microscopy. In: APPLIED SURFACE SCIENCE. (pp. 2 - 5). ELSEVIER SCIENCE BV

Ashworth, TV and Pang, CL and Wincott, PL and Vaughan, DJ and Thornton, G (2003) Imaging in-situ Cleaved MgO(100) with non-contact atomic force microscopy. Applied Surface Science , 210 2 - 5.

Atkinson, CE and Aliev, AE and Motherwell, WB (2003) Binding site optimisation for artificial enzymes by diffusion NMR of small molecules. CHEM-EUR J , 9 (8) 1714 - 1723.

B

Beale, AM and Sankar, G (2003) In situ study of the formation of crystalline bismuth molybdate materials under hydrothermal conditions. CHEM MATER , 15 (1) 146 - 153. 10.1021/cm020463z.

Ballou, R and Canals, B and Elhajal, M and Lacroix, C and Wills, AS (2003) Magnetic ground state of Kagome systems: the example of the jarosites compounds. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS , 236 (2) 240 - 245. 10.1002/pssb.200301662.

Ballou, R and Canals, B and Elhajal, M and Lacroix, C and Wills, AS (2003) Models for ordering in the jarosites Kagome systems. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS , 262 (3) 465 - 471. 10.1016/S0304-8853(03)00079-9.

Bangura, A and Coldea, A and Singleton, J and Ardavan, A and Klehe, AK and Akutsu-Sato, A and Akutsu, H and Turner, SS and Day, P (2003) Magnetotransport Measurements on beta"-(BEDT-TTF)4[H3O)Ga(C2O4)3]C6H5NO2. Synthetic Metals , 137 1313 - 1314.

Beale, AM and Sankar, G (2003) Following the crystallisation of Bi2Mo2O9 catalyst by combined XRD/QuEXAFS. In: PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES. (pp. 525 - 532). INDIAN ACADEMY SCIENCES
An open access publication

Beale, AM and Sankar, G (2003) In situ characterization of iron phosphate and bismuth molybdate catalysts prepared by hydrothermal methods: An EDXRD and combined XRD/XAS study. In: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS. (pp. 504 - 508). ELSEVIER SCIENCE BV

Begis, G and Cladingboel, D and Motherwell, WB (2003) The generation and trapping of organozinc carbenoids from N-diethoxymethyl amides: a new amidocyclopropanation reaction. CHEM COMMUN (21) 2656 - 2657. 10.1039/b309887g.

Binions, R and Carmalt, CJ and Parkin, IP (2003) Germanium phosphide coatings from the atmospheric pressure chemical vapour deposition of GeX4 (X = Cl or Br) and PCyc(hex)H(2). POLYHEDRON , 22 (13) 1683 - 1688. 10.1016/S0277-5387(03)00328-0.

Binions, R and Carmalt, CJ and Parkin, IP (2003) Tin Phosphide Coatings from the Atmospheric Pressure Chemical Vapour Depoaition of SnCl4 and PCychexxH3-x. In: Allendorf, MD and Maury, F and Teyssandier, F, (eds.) Chemical Vapour Deposition XVI and EuroCVD 14. (pp. 1426 - 1433). The Electrochemical Society, Inc.: Pennington, New Jersey.

Blackman, C.S. and Carmalt, C.J. and O'Neill, S.A. and Parkin, I.P. and Molloy, K.C. and Apostolico, L. (2003) Chemical vapour deposition of group Vb metal phosphide thin films. Journal of Materials Chemistry , 13 (8) pp. 1930-1935. 10.1039/b304084b.

Blackman, CS and Carmalt, CJ and Manning, TD and O'Neill, SA and Parkin, IP and Apostolico, L and Molloy, KC (2003) Dual-source atmospheric pressure CVD of amorphous molybdenum phosphide films on glass using molybdenum(v) chloride and cyclohexylphosphine. CHEM VAPOR DEPOS , 9 (1) 10 - +.

Blackman, CS and Carmalt, CJ and O'Neill, SA and Parkin, IP and Apostolico, L and Moloy, KC (2003) Dual-source chemical vapour deposition of titanium(III) phosphide from titanium tetrachloride and tristrimethylsilylphosphine. Applied Surface Science , 211 (1-4) 2 - 5. 10.1016/S0169-4332(03)00263-0.
An open access version is available from UCL Discovery

Blackman, CS and Carmalt, CJ and O'Neill, SA and Parkin, IP and Molloy, KC and Apostolico, L (2003) Chemical vapour deposition of group Vb metal phosphide thin films. J MATER CHEM , 13 (8) 1930 - 1935. 10.1039/b304084b.

Blackman, CS and Carmalt, CJ and O'Neill, SA and Parkin, IP and Molloy, KC and Apostolico, L (2003) Titanium Phosphide Coatings From the Atmospheric Pressure CVD Reaction of TiCl4 with PRxH3-x (R = Cyhex; or R = SiMe3 where x-3). In: Allendorf, MD and Maury, F and Teyssandier, F, (eds.) Chemical Vapour Deposition XVI and EuroCVD 14. (pp. 1387 - 1394). The Electrochemical Society, Inc.: Pennington, New Jersey.

Blackman, CS and Carmalt, CJ and Parkin, IP and O'Neill, SA and Molloy, KC and Apostolico, L (2003) Chemical vapour deposition of crystalline thin films of tantalum phosphide. MATER LETT , 57 (18) 2634 - 2636. 10.1016/S0167-577X(02)01341-1.

Blandamer, MJ and Abraham, MH and -, (2003) A critique of thermodynamic description of hydrophobic aggregation in aqueous solution. Thermochimica Acta , 403 219 - 222.

Boehm, M and Roessli, B and Schefer, J and Wills, AS and Ouladdiaf, B and Lelievre-Berna, E and Staub, U and Petrakovskii, GA (2003) Complex magnetic ground state of CuB2O4. PHYS REV B , 68 (2) , Article 024405. 10.1103/PhysRevB.68.024405.

Boek, ES and Chin, J and Coveney, PV (2003) Lattice Boltzmann simulation of the flow of non-Newtonian fluids in porous media. INTERNATIONAL JOURNAL OF MODERN PHYSICS B , 17 (1&2) 99 - 102.

Boghosian, BM and Love, PJ and Coveney, PV and Karlin, IV and Succi, S and Yepez, J (2003) Galilean-invariant lattice-Boltzmann models with H theorem. PHYS REV E , 68 (2) , Article 025103. 10.1103/PhysRevE.68.025103.

Boulet, P and Bowden, AA and Coveney, PV and Whiting, A (2003) Combined experimental and theoretical investigations of clay polymer nanocomposites: intercalation of single bifunctional organic compounds in Na+-montmorillonite and Na+-hectorite clays for the design of new materials. J MATER CHEM , 13 (10) 2540 - 2550. 10.1039/b307758g.

Boulet, P and Greenwell, HC and Coveney, PV and Bowden, AA and Whiting, A and Chen, BQ and Evans, JRG (2003) Large-scale simulations of propylene oxide amine-Na+ montmorillonite and propylene oxide ammonium Na+ montmorillonite using a MD approach. In: (Proceedings) International Conference on Nanomaterials and Nanomanufacturing, IoMMM, London, December 2003.

Bowden, AA and Boulet, P and Greenwell, HC and Chen, BQ and Evans, JRG and Coveney, PV (2003) Cation exchanged montmorillonite-polyalkylene oxide nanocomposites. In: (Proceedings) International Conference on Nanomaterials and Nanomanufacturing, IoMMM, London, December 2003.

Braithwaite, JS and Wright, K and Catlow, CRA (2003) A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite. J GEOPHYS RES-SOL EA , 108 (B6) , Article 2284. 10.1029/2002JB002126.

Branford, WR and Clowes, SK and Bugoslavsky, YV and Miyoshi, Y and Cohen, LF and Berenov, AV and MacManus-Driscoll, JL and Rager, J and Roy, SB (2003) Effect of chemical substitution on the electronic properties of highly aligned thin films of Sr(2-x)A(x)FeMoO(6) (A=Ca, Ba, La; x=0, 0.1). Journal of Applied Physics , 94 (7) 4714 - 4716.

Bromley, ST and Catlow, CRA (2003) Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , 91 (2) 270 - 276. 10.1002/qua.10452.

Bromley, ST and Catlow, CRA and Maschmeyer, T (2003) Computational modeling of active sites in heterogeneous catalysts. CATTECH , 7 (5) 164 - 175.

Bromley, ST and French, SA and Sokol, AA and Catlow, CRA and Sherwood, P (2003) Metal cluster support interactions in the Cu/ZnO system: A QM/MM study. J PHYS CHEM B , 107 (29) 7045 - 7057. 10.1021/jp0223307.

Bromley, ST and Zwijnenburg, MA and Maschmeyer, T (2003) Fully coordinated silica nanoclusters: (SiO2)(N) molecular rings. PHYS REV LETT , 90 (3) , Article 035502. 10.1103/PhysRevLett.90.035502.
An open access publication. A version is also available from UCL Discovery.

Bromley, ST and Zwijnenburg, MA and Maschmeyer, T (2003) Two-ring vibrational modes on silica surfaces investigated via fully coordinated nanoclusters. SURF SCI , 539 (1-3) L554 - L559. 10.1016/S0039-6028(03)00813-6.

Brooke, JM and Coveney, PV and Harting, J and Jha, S and Pickles, SM and Pinning, RL and Porter, AR (2003) Computational steering in RealityGrid. Proceedings of the UK e-Science All Hands Meeting 2003

Brown, WA (2003) NO, CN and 02 on metal surfaces. In: Bonzel, HP, (ed.) Physics of Covered Solid Surfaces. (302 - 361). Springer Verlag

Burg, P and Abraham, MH and Cagniant, D (2003) Methods of determining polar and non-polar sites on carbonaceous adsorbents. The contribution of the linear solvation energy relationship approach. Carbon , 41 867 - 879.

Burgio, L and Clark, RJH and Martin, G and Pantos, E and Roberts, MA (2003) A multidisciplinary approach to pigment analysis: King's Yellow and Dragon's Blood from the Winsor and Newton Pigment Box at the Victoria and Albert Museum. In: Tsoucaris, G and Lipowski, J, (eds.) Molecular and Structural Archaeology: Cosmetic and Therapeutic Chemicals. (61 - 72). Kluwer: Dordrecht.

Burgio, L and Clark, RJH and Theodoraki, K (2003) Raman microscopy of Greek icons: identification of unusual pigments. Spectrochimica Acta , 59 2371 - 2389.

Butler, AR and Ridd, JH (2003) Formation of nitric oxide from nitrous acid in ischaemic tissue and skin. Nitric Oxide , 10 20 - 24.

C

Cai, Y and Roberts, BP (2003) Carbon-carbon bond formation by radical addition-fragmentation reactions of O-tert-alkyl enols and O-cyclopropylcarbinyl enols. Tetrahedron Letters , 44 4645 - 4648.

Cai, Y and Roberts, BP (2003) Vicinal Alkylation-Carboxymethylation of Electron-Poor Alkenes by Radical-Chain Reactions with O-Alkyl O-Silyl Ketene Acetals and their [3+2] Annulation by Reaction with O-Cyclopropylcarbinyl O-Silyl Ketene Acetals. Tetrahedron Letters , 45 1485 - 1488.

Carano, M and Holt, KB and Bard, AJ (2003) Scanning Electrochemical Microscopy. 49. Gas-Phase Scanning Electrochemical Microscopy Measurements with a Clark Oxygen Ultramicroelectrode. Analytical Chemistry , 75 (19) 5071 - 5079.

Carling, SG and Hautot, D and Day, P (2003) Crystal Structures and Physical Properties of the Layered Molecular Ferromagnets A[M(II)Fe(III)(C2O2S2)3]; (M=Mn,Co,Ni). Polyhedron , 22 2317 - 2324.

Carmalt, C.J. and Newport, A. and Parkin, I.P. and Mountford, P. and Sealey, A.J. and Dubberley, S.R. (2003) Synthesis of TiN thin films from titanium imido complexes. Journal of Materials Chemistry , 13 (1) pp. 84-87. 10.1039/b208271n.

Carmalt, CJ and Dinnage, CW and Parkin, IP and Peters, ES and Molloy, K and Colucci, MA (2003) The use of hexamethyldisilathiane for the synthesis of transition metal sulfides. POLYHEDRON , 22 (9) 1255 - 1262. 10.1016/S0277-5387(03)00114-1.

Carmalt, CJ and Mileham, JD and White, AJP and Williams, DJ (2003) Reactivity of GaX33 with silylamines and thermal decomposition of the compounds [Cl2Ga{NH(SiMe3)}](2) and [Cl3Ga{NH(SiMe3)(2)}]. DALTON T (22) 4255 - 4260. 10.1039/b307763m.

Carmalt, CJ and Mileham, JD and White, AJP and Williams, DJ (2003) Synthesis and characterization of organoaluminum silylamido complexes. ORGANOMETALLICS , 22 (7) 1554 - 1557. 10.1021/om020969r.

Carmalt, CJ and Mileham, JD and White, AJP and Williams, DJ and Rushworth, S (2003) Synthetic and structural studies on aluminium thiolate complexes. POLYHEDRON , 22 (18) 2655 - 2660. 10.1016/S0277-5387(03)00351-6.

Carmalt, CJ and Newport, A and Parkin, IP and Mountford, P and Sealey, AJ and Dubberley, SR (2003) Synthesis of TiN thin films from titanium imido complexes. J MATER CHEM , 13 (1) 84 - 87. 10.1039/b208271n.

Carmalt, CJ and Parkin, IP and Peters, ES (2003) Atmospheric pressure chemical vapour deposition of TiS2 thin films on glass. POLYHEDRON , 22 (9) 1263 - 1269. 10.1016/S0277-5387(03)00067-6.

Carmalt, CJ and Parkin, IP and Peters, ES (2003) Atmospheric pressure chemical vapour deposition of WS2 thin films on glass. POLYHEDRON , 22 (11) 1499 - 1505. 10.1016/S0277-5387(03)00194-3.

Caruana, DJ and Yao, J (2003) Gas phase electrochemical detection of single latex particles. ANALYST , 128 (10) 1286 - 1290. 10.1039/b305609k.

Cates, ME and Holmes, CB and Fuchs, M and Henrich, O (2003) Schematic mode coupling theories for shear thinning, shear thickening, and jamming. "Unifying Concepts in Granular Media and Glasses", Eds. A Coniglio, A Fierro, HJ Herrmann and M Nicodemi, pp 203-216, Elsevier, Amsterdam 2004.

Catlow, CRA (2003) Modelling and simulation. CURR OPIN SOLID ST M , 7 (1) 1 - 2. 10.1016/S1359-0286(03)00030-5.

Catlow, CRA and French, SA and Sokol, AA and Alfredsson, M and Bromley, ST (2003) Understanding the interface between oxides and metals. FARADAY DISCUSS , 124 185 - 203. 10.1039/b211661h.

Chabanis, G and Parkin, IP and Williams, DE (2003) A simple equivalent circuit model to represent microstructure effects on the response of semiconducting oxide-based gas sensors. MEAS SCI TECHNOL , 14 (1) 76 - 86.

Champion, JDM and Harris, MJ and Holdsworth, PCW and Wills, AS and Balakrishnan, G and Bramwell, ST and Cizmar, E and Fennell, T and Gardner, JS and Lago, J and McMorrow, DF and Orendac, M and Orendacova, A and Paul, D and Smith, RI and Telling, MTF and Wildes, A (2003) Er2Ti207: Evidence of order by disorder in a frustrated quantum antiferromagnet. Physical Review B , 68 020401 - 020404.

Champion, JDM and Harris, MJ and Holdsworth, PCW and Wills, AS and Balakrishnan, G and Bramwell, ST and Cizmar, E and Fennell, T and Gardner, JS and Lago, J and McMorrow, DF and Orendac, M and Orendacova, A and Paul, DM and Smith, RI and Telling, MTF and Wildes, A (2003) Er2Ti2O7: Evidence of quantum order by disorder in a frustrated antiferromagnet. PHYS REV B , 68 (2) , Article 020401. 10.1103/PhysRevB.68.020401.

Chen, BQ and Evans, JRG and Greenwell, HC and Bowden, AA and Boulet, P and Coveney, PV and Whiting, A (2003) Polymer-clay nanocomposites: synthesis, processing and testing. In: (Proceedings) International Conference on Nanomaterials and Nanomanufacturing, IoMMM, London, December 2003.

Chin, J and Harting, J and Jha, S and Coveney, PV and Porter, AR and Pickles, SM (2003) Steering in computational science: mesoscale modelling and simulation. CONTEMP PHYS , 44 (5) 417 - 434. 10.1080/00107510310001605046.

Chowdhury, S and Iveson, PB and Drew, MGB and Tocher, DA and Datta, D (2003) A novel copper(I) complex that is a monomeric single helix in solid state but a dimeric double helix in solution. NEW J CHEM , 27 (2) 193 - 196. 10.1039/b207057j.

Claridge, JB and Fowkes, AJ and Rosseinsky, MJ and Watts, ID (2003) Cation site and anion charge ordering in body-centered cubic-packed fullerides with complex counterions. CHEM MATER , 15 (7) 1497 - 1504. 10.1021/cm020161x.

Clark, RJH (2003) Pigment identification, Raman Microscopy and the Arts/Science Interface: a tribute to Walter McCrone. Microscopy and Microanalysis , 9 166 - 167.

Clark, RJH (2003) Pigments in Artwork, Cosmetics and Archaeology: The Role of Raman MIcroscopy in Their Identification. In: Tsoucaris, G and Lipowski, J, (eds.) Molecular and Structural Archaeology: Cosmetic and Therapeutic Chemicals. (53 - 59). Kluwer: Dordrecht.

Clarke, SJ and Denis, SG and Rutt, OJ and Hill, TL and Hayward, MA and Hyett, G and Gal, ZA (2003) Sodium intercalation into the n=2 Ruddlesden-Popper type host Y2Ti2O5S2: Synthesis, structure, and properties of alpha-NaxY2Ti2O5S2 (0 < x <= 1). CHEM MATER , 15 (26) 5065 - 5072. 10.1021/cm034762f.

Clitherow, JW and King, FD and Middlemiss, DN and Wyman, PA (2003) The discovery and development of 5-HT-terminal autoreceptor antagonists. Prog Med Chem , 41 129 - 165.

Cometto-Muniz, JE and Cain, WS and Abraham, MH (2003) Dose-addition of individual odorants in the odor detection of binary mixtures. Behavioural Brain Research , 138 95 - 105.

Cometto-Muniz, JE and Cain, WS and Abraham, MH (2003) Quantification of chemical vapors in chemosensory research. Chemical Senses , 28 467 - 477.

Coombes, DS and Catlow, CRA and Garces, JM (2003) Computational studies of layered silicates. MODEL SIMUL MATER SC , 11 (3) 301 - 306.

Cooper, TG and de Leeuw, NH (2003) A combined ab initio and atomistic simulation study of the surface and interfacial structures and energies of hydrated scheelite: introducing a CaWO4 potential model. SURF SCI , 531 (2) 159 - 176. 10.1016/S00039-6028(03)00362-5.

Cora, F and Alfredsson, M and Barker, CM and Bell, RG and Foster, MD and Saadoune, I and Simperler, A and Catlow, CRA (2003) Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes. J SOLID STATE CHEM , 176 (2) 496 - 529. 10.1016/S0022-4596(03)00275-5.

Cora, F and Catlow, CRA (2003) Influence of the counterion on the local environment and electronic structure of active sites in zeotypes. J PHYS CHEM B , 107 (43) 11861 - 11865. 10.1021/jp035552t.

Cora, F and Catlow, CRA and Civalleri, B and Orlando, R (2003) Acid strength of low-valence dopant ions in microporous zeolites and AlPOs. J PHYS CHEM B , 107 (43) 11866 - 11870. 10.1021/jp0355521.

Corma, A and Puche, M and Rey, F and Sankar, G and Teat, SJ (2003) A zeolite structure (ITQ-13) with three sets of medium-pore crossing channels formed by 9- and 10-rings. ANGEW CHEM INT EDIT , 42 (10) 1156 - 1159.

Coveney, PV (2003) Self-organization and complexity: a new age for theory, computation and experiment. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES , 361 (1807) 1057 - 1079. 10.1098/rsta.2003.1191.

Coveney, PV (2003) Modeling structure and properties in mesoscale fluid systems. In: Case, F and Alexandridis, P, (eds.) UNSPECIFIED (206 - 226). AMER CHEMICAL SOC

Creighan, SC and Mukerji, RJ and Bolina, AS and Lewis, DW and Brown, WA (2003) The adsorption of CO on the stepped Pt{211} surface: a comparison of theory and experiment. CATAL LETT , 88 (1-2) 39 - 45.

Cross, WB and Parkin, IP (2003) Aerosol assisted chemical vapour deposition of tungsten oxide films from polyoxotungstate precursors: active photocatalysts. CHEM COMMUN (14) 1696 - 1697. 10.1039/b303800a.

Cross, WB and Parkin, IP and O'Neill, SA and Williams, PA and Mahon, MF and Molloy, KC (2003) Tungsten oxide coatings from the aerosol-assisted chemical vapor deposition of W(OAr)(6) (Ar=C6H5, C6H4F-4, C6H3F2-3,4); photocatalytically active gamma-WO3 films. CHEM MATER , 15 (14) 2786 - 2796. 10.1021/cm020390j.

D

Dimitratos, N and Vedrine, JC (2003) Properties of Cs-2.5 salts of transition metal M substituted Keggin-type M1-xPV1MxMo11-xO40 heteropolyoxometallates in propane oxidation. APPL CATAL A-GEN , 256 (1-2) 251 - 263. 10.1016/S0926-860X(03)00405-8.

Dimitratos, N and Vedrine, JC (2003) Selective oxidation of propane on Cs2.5H1.5PV1WxMo11-xO40 heteropolyoxometallate compounds. In: Jackson, SD and Hargreaves, JSJ and Lennon, D, (eds.) CATALYSIS IN APPLICATION. (pp. 145 - 152). ROYAL SOC CHEMISTRY

Dimitratos, N and Vedrine, JC (2003) Role of acid and redox properties on propane oxidative dehydrogenation over polyoxometallates. In: CATALYSIS TODAY. (pp. 561 - 571). ELSEVIER SCIENCE BV

Dang, HS and Roberts, BP and Sekhon, J and Smits, TM (2003) Deoxygenation of carbohydrates by thiol-catalysed radical-chain redox rearrangement of the derived benzylidene acetals. Organic and Biomolecular Chemistry , 1 1330 - 1341.

Dang, HS and Roberts, BP and Tocher, DA (2003) Thiol-catalysed radical-chain redox rearrangement reactions of benzylidene acetals derived from terpenoid diols. ORG BIOMOL CHEM , 1 (22) 4073 - 4084. 10.1039/b309060b.

Daniels, CR and Charlton, AK and Wold, RM and Acree, WE and Abraham, MH (2003) Thermochemical behaviour of dissolved carboxylic acid solutes: solubilities of 3-methybenzoic acid and 4-chlorobenzoic acid in organic solvents. Canadian Journal of Chemistry , 81 1492 - 1451.

Dawe, JH and Porter, CT and Thornton, JM and Tabor, AB (2003) A template search reveals mechanistic similarities and differences in beta-ketoacyl synthases (KAS) and related enzymes. PROTEINS , 52 (3) 427 - 435. 10.1002/prot.10421.

Day, GM and Price, SL (2003) A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals. J AM CHEM SOC , 125 (52) 16434 - 16443. 10.1021/ja0393625.

Day, GM and Price, SL and Leslie, M (2003) Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules. J PHYS CHEM B , 107 (39) 10919 - 10933. 10.1021/jp035125f.

Day, P (2003) BEDT–TTF charge-transfer salts: new structures, new functionalities. Comptes Rendus Chimie , 6 (3) 301 - 308. 10.1016/S1631-0748(03)00044-4.

De Fabritiis, G and Coveney, PV (2003) Dynamical geometry for multiscale dissipative particle dynamics. COMPUT PHYS COMMUN , 153 (2) 209 - 226. 10.1016/S0010-4655(03)00199-1.

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Varnardou, D and Pemble, ME and Sheel, DW and Manning, TD and Parkin, IP (2003) Characterization of vanadium oxide films prepared by atmospheric pressure chemical vapour deposition. In: Allendorf, MD and Maury, F and Teyssandier, F, (eds.) Chemical Vapour Deposition XVI and EuroCVD 14. (pp. 1448 - 1454). The Electrochemical Society, Inc.: Pennington, New Jersey.

Verlet, JRR and Stavros, VG and Minns, RS and Fielding, HH (2003) Controlling the radial dynamics of Rydberg wavepackets in Xe using phase-locked optical pulse sequences. J PHYS B-AT MOL OPT , 36 (17) 3683 - 3696.

W

Walker, AM and Wright, K and Slater, B (2003) A computational study of oxygen diffusion in olivine. PHYS CHEM MINER , 30 (9) 536 - 545. 10.1007/s00269-003-0358-7.

Willitsch, S and Merkt, F (2003) Characterization of the X2A1(0,0,0) ground vibronic state of CH2+ by pulsed-field-ionization zero-kinetic-energy photoelectron spectroscopy. The Journal of Chemical Physics , 118 (5) 2235 - 2241. 10.1063/1.1531619.

Wills, AS and Detlefs, C and Canfield, PC (2003) A study of magnetic ordering in the rare-earth borocarbides using Representational Analysis: the interplay between Fermi surface nesting, magnetostriction and CEF Effects. Philosophical Magazine , 83 1227 - 1228.

Wills, AS and Detlefs, C and Canfield, PC (2003) Symmetry analysis of the interplay between local moment anisotropies and propagation vectors in the borocarbides. PHILOS MAG , 83 (10) 1227 - 1234. 10.1080/1478643031000077702.

Wilson, JR and Caruana, DJ and Gilardi, G (2003) Engineering redox functions in a nucleic acid binding protein. CHEM COMMUN (3) 356 - 357. 10.1039/b209443f.

Wilson, M (2003) Nucleation and growth of polytypic-layered crystals from the network liquid zinc chloride. Journal of Chemical Physics , 118 (21) 9838 - 9853.

Wilson, M and McMillan, PF (2003) Crystal-liquid phase relations in silicon at negative pressure. Physical Review Letters , 90 (13) 135703/1 - 135703/4.

Woodley, SM and Battle, PD and Gale, JD and Catlow, CRA (2003) Computer-simulation study of the orthorhombic-hexagonal phase change in lanthanide manganates (LnMnO(3)). CHEM MATER , 15 (8) 1669 - 1675. 10.1021/cm021324k.

Woodley, SM and Battle, PD and Gale, JD and Catlow, CRA (2003) In situ study of the formation of CdS nanoparticles by small-angle X-ray scattering. Chemistry of Materials , 15 (8) 1669 - 1675.

Woodley, SM and Gale, JD and Battle, PD and Catlow, CRA (2003) Oxygen ion migration in orthorhombic LaMnO3-delta. J CHEM PHYS , 119 (18) 9737 - 9744. 10.1063/1.1615759.

Wright, K and Ed Catlow, CRA (2003) Modelling point defects and diffusion in Earth material. Computational Materials Science , NATO S

Writer, MJ and Hsu, C and Devitt, J and Tabor, AB and Kinnon, C and Von Seggern, D and Hart, SL (2003) Increased efficiency of gene transfer into dendritic cells using phage display-derived peptides. In: MOLECULAR THERAPY. (pp. S469 - S469). ACADEMIC PRESS INC ELSEVIER SCIENCE

Y

Yang, S and Evans, JRG (2003) Computer control of powder flow for solid freeforming by acoustic modulation. Powder Technology , 133 251 - 254. 10.1016/S0032-5910(03)00088-3.

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Zenonos, C and Sankar, G and Garcia-Martinez, J and Aliev, A and Beale, AM (2003) Direct hydrothermal conversion of high-silica faujausite and zeolite beta to ZSM-5 and its catalytic performance. CATAL LETT , 86 (4) 279 - 283.

Zhang, J and Pan, F and Guo, ZX and Ding, PD and Wang, LY (2003) Development of Alloy Compounds in Zr-free Magnesium Alloys. Heat Treatment of Metals (in Chinese) , 11 6 - 11.

Zhao, X and Evans, JRG and Edirisinghe, MJ and Song, JH (2003) Formulation of a ceramic ink for a wide-array drop-on-demand ink-jet printer. CERAM INT , 29 (8) 887 - 892. 10.1016/S0272-8842(03)00032-4.

Zhao, YH and Abraham, MH and Hersey, A and Luscombe, CN (2003) Quantitative relationship between rat intestinal absorption and Abraham descriptors. European Journal of Medicinal Chemistry , 38 939 - 947.

Zhao, YH and Abraham, MH and Le, J and Hersey, A and Luscombe, CN and Beck, G and Sherborne, B and Cooper, I (2003) Evaluation of rat intestinal absorption and correlation with human intestinal absorption. European Journal of Medicinal Chemistry , 38 233 - 243.

Zhao, YH and Abraham, MH and Zissimos, AM (2003) Determination of McGowan volumes for ions and correlation with van der Waals volumes. Journal of Chemical Information and Computer Sciences , 43 (6) 1848 - 1854. 10.1021/ci0341114.

Zhao, YH and Abraham, MH and Zissimos, AM (2003) Fast calculation of van der Waals volume as the sum of atomic and bond contributions and its application to drug molecules. Journal of Organic Chemistry , 68 7368 - 7373.

Zhu, T and Li, J and Yip, S and Bartlett, RJ and Trickey, SB and De Leeuw, NH (2003) Deformation and fracture of a SiO2 nanorod. In: MOLECULAR SIMULATION. (pp. 671 - 676). TAYLOR & FRANCIS LTD

Zissimos, AM and Abraham, MH and Barker, MC and Box, KJ and Tam, KY and Reynolds, D and Valko, K and Du, CM and Bevan, C (2003) Obtaining the Abraham descriptors, experimental methods and calculation. In: Ford, M and Livingstone, D and Dearden, J and van de Waterbeemd, H, (eds.) EuroQSAR Designing drugs and crop protectants: processes, problems and solutions. (331 - 331). Blackwell: Oxford.

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