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Article

Adisoejoso, J; Tahara, K; Lei, S; Szabelski, P; Rżysko, W; Inukai, K; ... De Feyter, S; + view all (2012) One building block, two different nanoporous self-assembled monolayers: a combined STM and Monte Carlo study. ACS Nano , 6 (1) 897 - 903. 10.1021/nn204398m.

Adjokatse, SK; Mishra, AK; Waghmare, UV; (2012) Dielectric and piezoelectric responses of nylon-7: A first-principles study. POLYMER , 53 (13) 2751 - 2757. 10.1016/j.polymer.2012.04.042.

Ainsworth, RI; Di Tommaso, D; Christie, JK; de Leeuw, NH; (2012) Polarizable force field development and molecular dynamics study of phosphate-based glasses. JOURNAL OF CHEMICAL PHYSICS , 137 (23) , Article ARTN 234502. 10.1063/1.4770295.

Al-Jibori, SA; Al-Saraj, EGH; Hollingsworth, N; Hogarth, G; (2012) Palladium(II) complexes with 2-acetylamino-5-mercapto-1,3,4-thiadiazolate (amta) ligands: Molecular structures of the all trans dipalladium "paddlewheel" Pd-2(mu-amta)(4) and Pd(kappa(1)-amta)(2)(kappa(2)-dppe). POLYHEDRON , 44 (1) 210 - 214. 10.1016/j.poly.2012.07.004.

Al-Jibori, SA; Khaleel, TF; Ahmed, SAO; Al-Hayaly, LJ; Merzweiler, K; Wagner, C; Hogarth, G; (2012) Heteroleptic palladium(II) and platinum(II) complexes of 1,1-bis(diphenylphosphino)ferrocene (dppf) and heterocyclic thionates: Crystal structures of [Pt(Phozt)(2)(kappa(2)-dppf)] (PhoztH=5-phenyl-1,3,4-oxadiazole-2-thione) and [Pd(bzoxt)(2)(kappa(2)-dppf)] (bzoxtH = benz-1,3-oxazoline-2-thione). POLYHEDRON , 41 (1) 20 - 24. 10.1016/j.poly.2012.04.007.

Albonetti, S; Pasini, T; Lolli, A; Blosi, M; Piccinini, M; Dimitratos, N; ... Cavani, F; + view all (2012) Selective oxidation of 5-hydroxymethyl-2-furfural over TiO2-supported gold-copper catalysts prepared from preformed nanoparticles: Effect of Au/Cu ratio. CATALYSIS TODAY , 195 (1) 120 - 126. 10.1016/j.cattod.2012.05.039.

Alexander, SJ; Lin, T; Brett, DJL; Evans, JRG; Cibin, G; Dent, A; ... Darr, JA; + view all (2012) A combinatorial nanoprecursor route for direct solid state chemistry: Discovery and electronic properties of new iron-doped lanthanum nickelates up to La4Ni2FeO10-delta. Solid State Ionics , 225 176 - 181. 10.1016/j.ssi.2012.04.027. Green and gold open access
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Alhumaimess, M; Lin, Z; Weng, W; Dimitratos, N; Dummer, NF; Taylor, SH; ... Hutchings, GJ; + view all (2012) Oxidation of benzyl alcohol by using gold nanoparticles supported on ceria foam. ChemSusChem , 5 (1) 125 - 131. 10.1002/cssc.201100374.

Aliev, AE; Courtier-Murias, D; (2012) Correction to "Experimental Verification of Force Fields for Molecular Dynamics Simulations Using Gly-Pro-Gly-Gly". J Phys Chem B 10.1021/jp305793j.

Aliev, AE; Mia, ZA; Busson, MJ; Fitzmaurice, RJ; Caddick, S; (2012) Diastereomer configurations from joint experimental-computational analysis. J Org Chem , 77 (14) 6290 - 6295. 10.1021/jo301119h.

Aliev, AE; Mia, ZA; Khaneja, HS; King, FD; (2012) Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions. J Phys Chem A , 116 (3) 1093 - 1109. 10.1021/jp211083f.

Almora-Barrios, N; De Leeuw, NH; (2012) Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template. CRYSTAL GROWTH & DESIGN , 12 (2) 756 - 763. 10.1021/cg201092s.

Anderson, JC; Blake, AJ; Koovits, PJ; Stepney, GJ; (2012) Diastereoselective reductive nitro-Mannich reactions. J Org Chem , 77 (10) 4711 - 4724. 10.1021/jo300535h.

Anderson, JC; Horsfall, LR; Kalogirou, AS; Mills, MR; Stepney, GJ; Tizzard, GJ; (2012) Stereoselective synthesis of densely functionalized pyrrolidin-2-ones by a conjugate addition/nitro-Mannich/lactamization reaction. J Org Chem , 77 (14) 6186 - 6198. 10.1021/jo301000r.

Anderson, JC; Moreno, RB; (2012) Synthesis of ureas from titanium imido complexes using CO2 as a C-1 reagent at ambient temperature and pressure. Org Biomol Chem , 10 (7) 1334 - 1338. 10.1039/c1ob06576a.

Anderson, JC; Noble, A; Tocher, DA; (2012) Reductive nitro-Mannich route for the synthesis of 1,2-diamine containing indolines and tetrahydroquinolines. J Org Chem , 77 (16) 6703 - 6727. 10.1021/jo3010827.

Anderson, JC; Noble, A; Torres, PR; (2012) An intramolecular nitro-Mannich route to functionalised tetrahydroquinolines. TETRAHEDRON LETTERS , 53 (42) 5707 - 5710. 10.1016/j.tetlet.2012.08.062. Green and gold open access
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Annanouch, F; Correig, X; Llobet, E; Vallejos, S; Blackman, C; (2012) Co and H sensing with CVD-grown tungsten oxide nanoneedles decorated with Au, Pt or Cu nanoparticles. Procedia Engineering , 47 904 - 907. 10.1016/j.proeng.2012.09.293.

Baboo, JZ; Galman, JL; Lye, GJ; Ward, JM; Hailes, HC; Micheletti, M; (2012) An automated microscale platform for evaluation and optimization of oxidative bioconversion processes. Biotechnol Prog , 28 (2) 392 - 405. 10.1002/btpr.1500.

Baboo, JZ; Lye, GJ; Micheletti, M; Galman, JL; Hailes, HC; Ward, JM; (2012) An automated microscale platform for evaluation and optimization of oxidative bioconversion processes. Biotechnology Progress , 28 (2) 392 - 405. 10.1002/btpr.1500.

Bachman, M; Mann, SE; Sheppard, TD; (2012) Rapid synthesis of highly functionalised alpha-amino amides and medium ring lactones using multicomponent reactions of amino alcohols and isocyanides. ORGANIC & BIOMOLECULAR CHEMISTRY , 10 (1) 162 - 170. 10.1039/c1ob06534c. Green open access
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Balandina, T; Tahara, K; Sändig, N; Blunt, MO; Adisoejoso, J; Lei, S; ... De Feyter, S; + view all (2012) Role of substrate in directing the self-assembly of multicomponent supramolecular networks at the liquid-solid interface. ACS Nano , 6 (9) 8381 - 8389. 10.1021/nn303144r.

Banks, ST; Bramwell, ST; (2012) Magnetic frustration in the context of pseudo-dipolar ionic disorder. EPL , 97 (2) , Article ARTN 27005. 10.1209/0295-5075/97/27005.

Baranova, E; Fronzes, R; Garcia-Pino, A; Van Gerven, N; Papapostolou, D; Péhau-Arnaudet, G; ... Remaut, H; + view all (2012) SbsB structure and lattice reconstruction unveil Ca2+ triggered S-layer assembly. Nature , 487 (7405) 119 - 122. 10.1038/nature11155.

Bartels-Rausch, T; Bergeron, V; Cartwright, JHE; Escribano, R; Finney, JL; Grothe, H; ... Uras-Aytemiz, N; + view all (2012) Ice structures, patterns, and processes: A view across the icefields. REVIEWS OF MODERN PHYSICS , 84 (2) 885 - 944. 10.1103/RevModPhys.84.885.

Barua, NU; Miners, JS; Bienemann, AS; Wyatt, MJ; Welser, K; Tabor, AB; ... Gill, SS; + view all (2012) Convection-enhanced delivery of neprilysin: a novel amyloid-β-degrading therapeutic strategy. J Alzheimers Dis , 32 (1) 43 - 56. 10.3233/JAD-2012-120658.

Battle, PD; Sviridov, LA; Woolley, RJ; Grandjean, F; Long, GJ; Catlow, CRA; ... Woodley, SM; + view all (2012) Magnetic properties of Fe2GeMo3N; an experimental and computational study. JOURNAL OF MATERIALS CHEMISTRY , 22 (31) 15606 - 15613. 10.1039/c2jm32574h.

Bhachu, DS; Sankar, G; Parkin, IP; (2012) Aerosol Assisted Chemical Vapor Deposition of Transparent Conductive Zinc Oxide Films. CHEMISTRY OF MATERIALS , 24 (24) 4704 - 4710. 10.1021/cm302913b.

bin Saiman, MI; Brett, GL; Tiruvalam, R; Forde, MM; Sharples, K; Thetford, A; ... Hutchings, GJ; + view all (2012) Involvement of surface-bound radicals in the oxidation of toluene using supported Au-Pd nanoparticles. Angew Chem Int Ed Engl , 51 (24) 5981 - 5985. 10.1002/anie.201201059.

Birjkumar, KH; Bryan, ND; Kaltsoyannis, N; (2012) Is gluconate a good model for isosaccharinate in uranyl(VI) chemistry? A DFT study. DALTON TRANSACTIONS , 41 (18) 5542 - 5552. 10.1039/c2dt12478e.

Bloor, LG; Manzi, J; Binions, R; Parkin, IP; Pugh, D; Afonja, A; ... Carmalt, CJ; + view all (2012) Tantalum and Titanium doped In2O3 Thin Films by Aerosol-Assisted Chemical Vapor Deposition and their Gas Sensing Properties. CHEMISTRY OF MATERIALS , 24 (15) 2864 - 2871. 10.1021/cm300596c.

Boldrin, D; Wills, AS; (2012) Anomalous Hall Effect in Geometrically Frustrated Magnets. ADVANCES IN CONDENSED MATTER PHYSICS , Article ARTN 615295. 10.1155/2012/615295. Gold open access

Braun, DE; Tocher, DA; Price, SL; Griesser, UJ; (2012) The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization. J Phys Chem B , 116 (13) 3961 - 3972. 10.1021/jp211948q.

Brett, GL; Miedziak, PJ; Dimitratos, N; Lopez-Sanchez, JA; Dummer, NF; Tiruvalam, R; ... Hutchings, GJ; + view all (2012) Oxidative esterification of 1,2-propanediol using gold and gold-palladium supported nanoparticles. CATALYSIS SCIENCE & TECHNOLOGY , 2 (1) 97 - 104. 10.1039/c1cy00254f.

Briggs, R; Daisenberger, D; McMillan, PF; Salamat, A; Garbarino, G; Mezouar, M; Wilson, M; (2012) Melting of Sn to 1 Mbar. Journal of Physics: Conference Series , 377 (1) 10.1088/1742-6596/377/1/012035. Gold open access

Briggs, R; Daisenberger, D; Salamat, A; Garbarino, G; Mezouar, M; Wilson, M; McMillan, PF; (2012) Melting of Sn to 1 Mbar. J Phys C Conf Ser , 377 012035 - ?.

Brown, JA; Chudasama, V; Giles, ME; Gill, DM; Keegan, PS; Kerr, WJ; ... Watts, A; + view all (2012) E- and Z-stereoselectivity in the preparation of enamides from glycidyl sulfonamides and carbamates. Org Biomol Chem , 10 (3) 509 - 511. 10.1039/c1ob06569f.

Burns, JR; Preus, S; Singleton, DG; Stulz, E; (2012) A DNA based five-state switch with programmed reversibility. Chemical Communications , 48 (90) 11088 - 11090. 10.1039/C2CC35799B.

Butenuth, A; Moras, G; Schneider, J; Koleini, M; Köppen, S; Meißner, R; ... Ciacchi, LC; + view all (2012) Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces. physica status solidi (b) , 249 , Article 2. 10.1002/pssb.201100786.

Butler, KT; Lewis, DW; (2012) Calculation of the Si-29 NMR Chemical Shifts of Aqueous Silicate Species. JOURNAL OF PHYSICAL CHEMISTRY A , 116 (34) 8786 - 8791. 10.1021/jp306119n.

Buttinoni, I; Volpe, G; Kuemmel, F; Volpe, G; Bechinger, C; (2012) Active Brownian motion tunable by light. JOURNAL OF PHYSICS-CONDENSED MATTER , 24 (28) , Article ARTN 284129. 10.1088/0953-8984/24/28/284129.

Cabrera, RQ; Firth, S; Blackman, CS; Long, D-L; Cronin, L; McMillan, PF; (2012) Spectroscopic studies of sulfite-based polyoxometalates at high temperature and high pressure. JOURNAL OF SOLID STATE CHEMISTRY , 186 171 - 176. 10.1016/j.jssc.2011.12.005. Green and gold open access
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Cabrera, RQ; Latimer, ER; Kafizas, A; Blackman, CS; Carmalt, CJ; Parkin, IP; (2012) Photocatalytic activity of needle-like TiO2/WO3-x thin films prepared by chemical vapour deposition. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY , 239 60 - 64. 10.1016/j.jphotochem.2012.05.002.

Canton, I; Battaglia, G; (2012) Endocytosis at the nanoscale. Chem Soc Rev , 41 (7) 2718 - 2739. 10.1039/c2cs15309b.

Carver, HB; Groen, D; Hetherington, J; Nash, RW; Bernabeu, MO; Coveney, PV; (2012) Coalesced communication: a design pattern for complex parallel scientific software. CoRR , abs/1210.4400

Cavanagh, LM; Smith, P; Binions, R; (2012) BaSnO3 Thick Film as a Carbon Dioxide Sensor. JOURNAL OF THE ELECTROCHEMICAL SOCIETY , 159 (3) J67 - J71. 10.1149/2.050203jes.

Chambon, P; Blanazs, A; Battaglia, G; Armes, SP; (2012) Facile Synthesis of Methacrylic ABC Triblock Copolymer Vesicles by RAFT Aqueous Dispersion Polymerization. MACROMOLECULES , 45 (12) 5081 - 5090. 10.1021/ma300816m.

Chambon, P; Blanazs, A; Battaglia, G; Armes, SP; (2012) How does cross-linking affect the stability of block copolymer vesicles in the presence of surfactant? Langmuir , 28 (2) 1196 - 1205. 10.1021/la204539c.

Chantry, RL; Siriwatcharapiboon, W; Horswell, SL; Logsdail, AJ; Johnston, RL; Li, ZY; (2012) Overgrowth of Rhodium on Gold Nanorods. J Phys Chem C Nanomater Interfaces , 116 (18) 10312 - 10317. 10.1021/jp212432g.

Chaudhry, AA; Yan, H; Viola, G; Reece, MJ; Knowles, JC; Gong, K; ... Darr, JA; + view all (2012) Phase stability and rapid consolidation of hydroxyapatite-zirconia nano-coprecipitates made using continuous hydrothermal flow synthesis. J Biomater Appl , 27 (1) 79 - 90. 10.1177/0885328212444483.

Chen, H-YT; Di Tommaso, D; Hogarth, G; Catlow, CRA; (2012) The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. DALTON TRANSACTIONS , 41 (6) 1867 - 1877. 10.1039/c1dt11244a.

Chirasatitsin, S; Viswanathan, P; Battaglia, G; Engler, AJ; (2012) Surface Chemistry of Protein Adhesion Domains on Diblock Copolymer Films Characterized by Chemical Force Spectroscopy Mapping Technique. BIOPHYSICAL JOURNAL , 102 (3) 178A - 178A.

Christie, J; (2012) Presidential pledges. PHYSICS WORLD , 25 (3) 25 - 25.

Christie, JK; Tilocca, A; (2012) Integrating biological activity into radioisotope vectors: molecular dynamics models of yttrium-doped bioactive glasses. JOURNAL OF MATERIALS CHEMISTRY , 22 (24) 12023 - 12031. 10.1039/c2jm31561k.

Christie, JK; Tilocca, A; (2012) Molecular dynamics simulations and structural descriptors of radioisotope glass vectors for in situ radiotherapy. J Phys Chem B , 116 (41) 12614 - 12620. 10.1021/jp304200f.

Cliffe, MJ; Mottillo, C; Stein, RS; Bučar, D-K; Friščić, T; (2012) Accelerated aging: a low energy, solvent-free alternative to solvothermal and mechanochemical synthesis of metal–organic materials. Chemical Science , 3 (8) 2495 - 2500. 10.1039/c2sc20344h.

Colley, HE; Hearnden, V; Wayakanon, K; Cecchin, D; Armes, S; Battaglia, G; ... Thornhill, MH; + view all (2012) Tissue engineered models of oral disease for the study of a novel drug delivery system. ORAL DISEASES , 18 7 - 7.

Cora, F; Gomez-Hortigueela, L; Catlow, CRA; (2012) Aerobic oxidation of hydrocarbons in Mn-doped aluminophosphates: a computational perspective to understand mechanism and selectivity. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES , 468 (2143) 2053 - 2069. 10.1098/rspa.2012.0046.

Cormack, AN; Tilocca, A; (2012) Structure and biological activity of glasses and ceramics. Philos Trans A Math Phys Eng Sci , 370 (1963) 1271 - 1280. 10.1098/rsta.2011.0371.

Coveney, PV; Shublaq, NW; (2012) Computational biomedicine: a challenge for the twenty-first century. Stud Health Technol Inform , 174 105 - 110.

Coveney, PV; Swadling, JB; Wattis, JA; Greenwell, HC; (2012) Theory, modelling and simulation in origins of life studies. Chem Soc Rev , 41 (16) 5430 - 5446. 10.1039/c2cs35018a.

Coveney, PV,; Shublaq, N; (2012) Computational Biomedicine: A Challenge for the Twenty-First Century. Studies in Health Technologies and Informatics Stud Health Technol Inform , 174 105 - 110.

Crick, CR; Bear, JC; Kafizas, A; Parkin, IP; (2012) Superhydrophobic Photocatalytic Surfaces through Direct Incorporation of Titania Nanoparticles into a Polymer Matrix by Aerosol Assisted Chemical Vapor Deposition. ADVANCED MATERIALS , 24 (26) 3505 - 3508. 10.1002/adma.201201239.

Cross, AJ; Dunnill, CW; Parkin, IP; (2012) Production of Predominantly Anatase Thin Films on Various Grades of Steel and Other Metallic Substrates From TiCl4 and Ethyl Acetate by Atmospheric Pressure CVD. CHEMICAL VAPOR DEPOSITION , 18 (4-6) 133 - 139. 10.1002/cvde.201106964.

D'Abramo, M; Rabal, O; Oyarzabal, J; Gervasio, FL; (2012) Conformational selection versus induced fit in kinases: the case of PI3K-γ. Angew Chem Int Ed Engl , 51 (3) 642 - 646. 10.1002/anie.201103264.

Daff, TD; de Leeuw, NH; (2012) A density functional theory investigation of the molecular and dissociative adsorption of hydrazine on defective copper surfaces. JOURNAL OF MATERIALS CHEMISTRY , 22 (43) 23210 - 23220. 10.1039/c2jm34646j.

Deka, U; Juhin, A; Eilertsen, EA; Emerich, H; Green, MA; Korhonen, ST; ... Beale, AM; + view all (2012) Confirmation of Isolated Cu Ions in SSZ-13 Zeolite as Active Sites in NH -Selective Catalytic Reduction. The Journal of Physical Chemistry C , 116 (7) 4809 - 4818. 10.1021/jp212450d.

Derenne, S; Coelho, C; Anquetil, C; Szopa, C; Rahman, AS; McMillan, PF; ... Bonhomme, C; + view all (2012) New insights into the structure and chemistry of Titan's tholins via C-13 and N-15 solid state nuclear magnetic resonance spectroscopy. Icarus , 221 (2) 844 - 853. 10.1016/j.icarus.2012.03.003. Green and gold open access
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Di Tommaso, D; Hernandez, SER; Du, Z; de Leeuw, NH; (2012) Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials. RSC ADVANCES , 2 (11) 4664 - 4674. 10.1039/c2ra00832g.

Dimitratos, N; Lopez-Sanchez, JA; Hutchings, GJ; (2012) Slective liquid phase oxidation with supported metal nanoparticles. CHEMICAL SCIENCE , 3 (1) 20 - 44. 10.1039/c1sc00524c.

Dimitrov, SD; Bakulin, AA; Nielsen, CB; Schroeder, BC; Du, J; Bronstein, H; ... Durrant, JR; + view all (2012) On the energetic dependence of charge separation in low-band-gap polymer/fullerene blends. J Am Chem Soc , 134 (44) 18189 - 18192. 10.1021/ja308177d.

Dispenza, C; Sabatino, MA; Chmielewska, D; LoPresti, C; Battaglia, G; (2012) Inherently fluorescent polyaniline nanoparticles in a dynamic landscape. REACTIVE & FUNCTIONAL POLYMERS , 72 (3) 185 - 197. 10.1016/j.reactfunctpolym.2012.01.001.

Dunnill, CW; Kafizas, A; Parkin, IP; (2012) CVD Production of Doped Titanium Dioxide Thin Films. CHEMICAL VAPOR DEPOSITION , 18 (4-6) 89 - 101. 10.1002/cvde.201200048.

Dunnill, CW; Noimark, S; Parkin, IP; (2012) Silver loaded WO3-x/TiO2 composite multifunctional thin films. THIN SOLID FILMS , 520 (17) 5516 - 5520. 10.1016/j.tsf.2012.04.066.

Dutta, G; Sokol, AA; Catlow, CRA; Keal, TW; Sherwood, P; (2012) Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons. CHEMPHYSCHEM , 13 (15) 3453 - 3456. 10.1002/cphc.201200517.

Edusi, C; Sankar, G; Parkin, IP; (2012) The Effect of Solvent on the Phase of Titanium Dioxide Deposited by Aerosol-assisted CVD. CHEMICAL VAPOR DEPOSITION , 18 (4-6) 126 - 132. 10.1002/cvde.201106961.

Elacqua, E; Kaushik, P; Groeneman, RH; Sumrak, JC; Bučar, D-K; MacGillivray, LR; (2012) A supramolecular protecting group strategy introduced to the organic solid state: Enhanced reactivity through molecular pedal motion. Angewandte Chemie - International Edition , 51 (4) 1037 - 1041. 10.1002/anie.201106842.

Elahi, A; Fowowe, T; Caruana, DJ; (2012) Dynamic Electrochemistry in Flame Plasma Electrolyte. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 51 (26) 6350 - 6355. 10.1002/anie.201200226.

Elouali, S; Bloor, LG; Binions, R; Parkin, IP; Carmalt, CJ; Darr, JA; (2012) Gas Sensing with Nano-Indium Oxides (In2O3) Prepared via Continuous Hydrothermal Flow Synthesis. LANGMUIR , 28 (3) 1879 - 1885. 10.1021/la203565h.

Enamullah, M; Uddin, AKMR; Hogarth, G; (2012) Syntheses, spectroscopy, and X-ray structures of 3-{(R)-(Ar)-ethylimino}-1,3-dihydro-indol-2-one (Ar=Ph, MeOC6H4, BrC6H4, 1-naphthyl) and [Rh(eta(4)-cod){3-((R)-(Ar)-ethylimino)-3H-indol-2-olato}]. JOURNAL OF COORDINATION CHEMISTRY , 65 (24) 4263 - 4276. 10.1080/00958972.2012.738293.

Enamullah, M; Uddin, AKMR; Hogarth, G; Janiak, C; (2012) Synthesis, spectroscopy, catalysis and crystal structure of [Rh(eta(4)-cod){(R)-N-(Ar) ethyl-2-oxo-1-naphthaldiminato-kappa N-2,O}] (Ar = C6H5, 3-/4-MeOC6H4, and 4-BrC6H4). INORGANICA CHIMICA ACTA , 387 173 - 180. 10.1016/j.ica.2012.01.013.

Fairen-Jimenez, D; Galvelis, R; Torrisi, A; Gellan, AD; Wharmby, MT; Wright, PA; ... Düren, T; + view all (2012) Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study. Dalton Trans , 41 (35) 10752 - 10762. 10.1039/c2dt30774j.

Fåk, B; Kermarrec, E; Messio, L; Bernu, B; Lhuillier, C; Bert, F; ... Wills, AS; + view all (2012) Kapellasite: a kagome quantum spin liquid with competing interactions. Physical Review Letters , 109 (3) , Article 037208 . 10.1103/PhysRevLett.109.037208. Green and gold open access
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Fearn, S; Rossiny, JCH; Kilner, JA; Evans, JRG; (2012) Measurement of oxygen transport in La0.8Sr0.2MnO3 perovskite grains. SOLID STATE IONICS , 211 51 - 57. 10.1016/j.ssi.2012.01.029.

Feldberg, N; Keen, B; Aldous, JD; Scanlon, DO; Stampe, PA; Kennedy, RJ; ... Durbin, SM; + view all (2012) ZnSnN2: A new earth-abundant element semiconductor for solar cells. Conference Record of the IEEE Photovoltaic Specialists Conference 2524 - 2527.

Ferracci, V; Rowley, DM; (2012) The temperature dependence of the bimolecular channels of the ClO+ClO reaction over the range T=298-323 K. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS , 44 (6) 386 - 397. 10.1002/kin.20573.

Fischer, M; Bell, RG; (2012) Influence of Zeolite Topology on CO2/N-2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model. JOURNAL OF PHYSICAL CHEMISTRY C , 116 (50) 26449 - 26463. 10.1021/jp3099768.

Fischer, M; Gomes, JRB; Froeba, M; Jorge, M; (2012) Modeling Adsorption in Metal-Organic Frameworks with Open Metal Sites: Propane/Propylene Separations. LANGMUIR , 28 (22) 8537 - 8549. 10.1021/la301215y.

Fischer, M; Hoffmann, F; Froeba, M; (2012) Metal-organic frameworks and related materials for hydrogen purification: Interplay of pore size and pore wall polarity. RSC ADVANCES , 2 (10) 4382 - 4396. 10.1039/c2ra01239a.

Forde, MM; Grazia, BC; Armstrong, R; Jenkins, RL; Ab Rahim, MH; Carley, AF; ... Hutchings, GJ; + view all (2012) Methane oxidation using silica-supported N-bridged di-iron phthalocyanine catalyst. JOURNAL OF CATALYSIS , 290 177 - 185. 10.1016/j.jcat.2012.03.013.

Fortier, S; Brown, JL; Kaltsoyannis, N; Wu, G; Hayton, TW; (2012) Synthesis, Molecular and Electronic Structure of U-V(O)[N(SiMe3)(2)](3). INORGANIC CHEMISTRY , 51 (3) 1625 - 1633. 10.1021/ic201936j.

Fowowe, T; Hadzifejzovic, E; Hu, J; Foord, JS; Caruana, DJ; (2012) Plasma Electrochemistry: Development of a Reference Electrode Material for High Temperature Plasma. ADVANCED MATERIALS , 24 (47) 6305 - 6309. 10.1002/adma.201202411.

Gaitzsch, J; Appelhans, D; Voit, B; (2012) Responsive Polymersomes. Nachrichten Aus der Chemie , 60 (12)

Gaitzsch, J; Appelhans, D; Wang, L; Battaglia, G; Voit, B; (2012) Synthetic Bio-nanoreactor: Mechanical and Chemical Control of Polymersome Membrane Permeability. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 51 (18) 4448 - 4451. 10.1002/anie.201108814.

Gaitzsch, J; Canton, I; Appelhans, D; Battaglia, G; Voit, B; (2012) Cellular Interactions with Photo-Cross-Linked and pH-Sensitive Polymersomes: Biocompatibility and Uptake Studies. BIOMACROMOLECULES , 13 (12) 4188 - 4195. 10.1021/bm3014704.

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Galvelis, R; Slater, B; Cheetham, AK; Mellot-Draznieks, C; (2012) Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks. CRYSTENGCOMM , 14 (2) 374 - 378. 10.1039/c1ce05854a.

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Ghosh, S; Hogarth, G; Kabir, SE; Raha, AK; Richmond, MG; Sarker, JC; (2012) Backbone Modified Small Bite-Angle Diphosphines: Synthesis, Structure and Regioselective Thermal Rearrangements of Os-3(CO)(10){mu-Ph2PCH(Me)PPh2}. JOURNAL OF CLUSTER SCIENCE , 23 (3) 781 - 798. 10.1007/s10876-012-0471-1.

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Gomez-Hortigueela, L; Cora, F; Catlow, CRA; (2012) Mechanism and Energetics of Secondary Oxidation Reactions in the Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates. JOURNAL OF PHYSICAL CHEMISTRY C , 116 (11) 6691 - 6702. 10.1021/jp301080f.

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Gray, VJ; Wilden, JD; (2012) A selective, tin-free radical mediated synthesis of indoles based on a sulfonate template. TETRAHEDRON LETTERS , 53 (1) 41 - 44. 10.1016/j.tetlet.2011.10.093.

Grinter, DC; Nickes, P; Woolcot, T; Basahel, SN; Obaid, AY; Al-Ghamdi, AA; ... Thornton, G; + view all (2012) Binding of a Benzoate Dye-Molecule Analogue to Rutile Titanium Dioxide Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C , 116 (1) 1020 - 1026. 10.1021/jp209749m.

Grinter, DC; Nicotra, M; Thornton, G; (2012) Acetic Acid Adsorption on Anatase TiO2(101). JOURNAL OF PHYSICAL CHEMISTRY C , 116 (21) 11643 - 11651. 10.1021/jp303514g.

Groen, D; Hetherington, J; Carver, HB; Nash, RW; Bernabeu, MO; Coveney, PV; (2012) Analyzing and Modeling the Performance of the HemeLB Lattice-Boltzmann Simulation Environment. Journal of Computational Science , 4 (5) pp. 412-422. 10.1016/j.jocs.2013.03.002. Green and gold open access
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Jorge, AB; Sakatani, Y; Boissière, C; Laberty-Roberts, C; Sauthier, G; Fraxedas, J; ... Fuertes, A; + view all (2012) Nanocrystalline N-doped ceria porous thin films as efficient visible-active photocatalysts. Journal of Materials Chemistry , 22 (7) 3220 - 3220. 10.1039/c2jm15230d.

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Kafizas, A; Parkin, IP; (2012) Inorganic thin-film combinatorial studies for rapidly optimising functional properties. CHEMICAL SOCIETY REVIEWS , 41 (2) 738 - 781. 10.1039/c1cs15178a.

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Modeshia, DR; Dunnill, CW; Suzuki, Y; Al-Ghamdi, AA; El-Mossalamy, EH; Obaid, AY; ... Parkin, IP; + view all (2012) Control of ZnO Nanostructures via Vapor Transport. CHEMICAL VAPOR DEPOSITION , 18 (10-12) 282 - 288. 10.1002/cvde.201206998.

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Yang, Y; Gao, M; Liu, Y; Wang, J; Gu, J; Pan, H; Guo, Z; (2012) Multi-hydride systems with enhanced hydrogen storage properties derived from Mg(BH4)(2) and LiAlH4. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 37 (14) 10733 - 10742. 10.1016/j.ijhydene.2012.04.068.

Yuan, M; Okamoto, K; Bronstein, HA; Luscombe, CK; (2012) Constructing regioregular star poly(3-hexylthiophene) via externally initiated Kumada catalyst-transfer polycondensation. ACS Macro Letters , 1 (3) 392 - 395. 10.1021/mz3000368.

Yuan, P-F; Wang, F; Sun, Q; Jia, Y; Guo, Z-X; (2012) Structural, energetic and thermodynamic analyses of Ca(BH4)(2)center dot 2NH(3) from first principles calculations. JOURNAL OF SOLID STATE CHEMISTRY , 185 206 - 212. 10.1016/j.jssc.2011.11.009.

Zandbergen, MW; Beale, AM; Weckhuysen, IBM; (2012) On the Microdistributions of Cr-Ion Complexes within mm-Sized γ-Al O Catalyst Bodies upon Impregnation as Studied by UV/Vis and Raman Microspectroscopy. ChemCatChem , 4 (2) 217 - 227. 10.1002/cctc.201100333.

Zasada, SJ; Wang, T; Haidar, A; Liu, E; Graf, N; Clapworthy, G; ... Coveney, PV; + view all (2012) IMENSE: An e-infrastructure environment for patient specific multiscale data integration, modelling and clinical treatment. JOURNAL OF COMPUTATIONAL SCIENCE , 3 (5) 314 - 327. 10.1016/j.jocs.2011.07.001.

Zeinalipour-Yazdi, CD; Van Santen, RA; (2012) Coverage-dependent adsorption energy of carbon monoxide on a rhodium nanocluster. Journal of Physical Chemistry C , 116 (15) 8721 - 8730. 10.1021/jp2090044.

Zhang, Y; Evans, JRG; (2012) Alignment of layered double hydroxide platelets. Colloids and Surfaces A: Physicochemical and Engineering Aspects , 408 71 - 78. 10.1016/j.colsurfa.2012.05.033. Green and gold open access
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Zhang, Y; Evans, JRG; (2012) Approaches to the manufacture of layered nanocomposites. APPLIED SURFACE SCIENCE , 258 (6) 2098 - 2102. 10.1016/j.apsusc.2011.03.151. Green and gold open access
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Zwijnenburg, MA; (2012) Elucidating the Microscopic Origin of the Unique Optical Properties of Polypyrene. JOURNAL OF PHYSICAL CHEMISTRY C , 116 (38) 20191 - 20198. 10.1021/jp305146p.

Zwijnenburg, MA; (2012) Photoluminescence in semiconductor nanoparticles: an atomistic view of excited state relaxation in nanosized ZnS. NANOSCALE , 4 (12) 3711 - 3717. 10.1039/c2nr30191a.

Zwijnenburg, MA; Illas, F; Bromley, ST; (2012) Long range coupling between defect centres in inorganic nanostructures: Valence alternation pairs in nanoscale silica. JOURNAL OF CHEMICAL PHYSICS , 137 (15) , Article ARTN 154313. 10.1063/1.4758461.

Book chapter

Bešker, N; Gervasio, FL; (2012) Using metadynamics and path collective variables to study ligand binding and induced conformational transitions. In: UNSPECIFIED (501 - 513).

Grau-Crespo, R; Waghmare, UV; (2012) Simulation of crystals with chemical disorder at lattice sites. In: Rai, B, (ed.) Molecular Modeling for the Design of Novel Performance Chemicals and Materials. (299 - 322). CRC Press

McMillan, PF; (2012) Solid state and materials chemistry at high pressure. In: Loveday, J, (ed.) High Pressure Physics. (245 - 264). CRC Press: Boca Raton USA.

McMillan, PF; Bailey, E; Leinenweber, K; (2012) High temperature techniques in high pressure experiments. In: Loveday, J, (ed.) High Pressure Physics. (223 - 244). CRC Press: Boca Raton USA.

Tilocca, A; (2012) Molecular dynamics methods for modeling complex interactions in biomaterials. In: Navarro, M and Planell, JA, (eds.) Nanotechnology in Regenerative Medicine. (285 - 301). Springer: US.

Proceedings paper

Al-Ajam, Y; Lancashire, H; Pendegrass, C; Kang, N; Blunn, G; (2012) The Use of Skeletal Muscle to Amplify Action Potentials in Transected Peripheral Nerves. In: Plastic & Reconstructive Surgery. (pp. 44 - 44).

Chirasatitsin, S; Vishwanathan, P; Reilly, G; Battaglia, G; Engler, AJ; (2012) Diblock copolymer foam surface chemistry influences mesenchymal stem cell fate. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Colley, HE; Hearnden, V; Cecchin, D; Armes, S; Battaglia, G; Murdoch, C; Thornhill, MH; (2012) Polymersomes - a Novel Drug Delivery System for the Delivery of Chemotherapeutic Agents to Oral Cancer Cells. In: EUROPEAN JOURNAL OF CANCER. (pp. S254 - S254).

Curto, AG; Volpe, G; Taminiau, TH; Kreuzer, MP; Quidant, R; Van Hulst, NF; (2012) Multipolar and unidirectional emission of quantum emitters coupled to optical antennas. In: Optics InfoBase Conference Papers.

Curto, AG; Volpe, G; Taminiau, TH; Kreuzer, MP; Quidant, R; van Hulst, NF; IEEE,; (2012) Multipolar and Unidirectional Emission of Quantum Emitters Coupled to Optical Antennas. In: 2012 CONFERENCE ON LASERS AND ELECTRO-OPTICS (CLEO).

Engler, A; Chirasatitsin, S; Viwanathan, P; Battaglia, G; (2012) Adhesive heterogeneity within the stem cell niche promotes differentiation. In: GLYCOBIOLOGY. (pp. 1587 - 1588).

Kirker, I; Kaltsoyannis, N; (2012) Ab Initio Molecular Dynamics Study of Plutonium (IV) Solvation. In: MRS proceedings.

Shevlin, S; Wang, Y; Guo, Z-X; Cazorla, C; Aguey-Zinsou, F; (2012) Combined experimental and theoretical studies on prospective hydrogen storage and carbon dioxide capture materials. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Shiers, MJ; Leech, R; Carmalt, CJ; Parkin, IP; Kenyon, AJ; (2012) Self-Assembled Ultra-High Aspect Ratio Silver Nanochains. In: ADVANCED MATERIALS. (pp. 5227 - 5235).

Shublaq, N; Coveney, P; (2012) A ‘Digital Me’: key to implementation. In: Virtual Physiological Human 2012 Conference proceedings. Green open access
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Skipper, CVJ; Antonelli, DM; Kaltsoyannis, N; International, J; (2012) Towards Hydrazine Based Hydrogen Storage Materials Incorporating Late Transition Metals: a DFT Study. In: WHEC 2012 CONFERENCE PROCEEDINGS - 19TH WORLD HYDROGEN ENERGY CONFERENCE. (pp. 585 - 593).

Suter, J; Groen, D; Kabalan, L; Coveney, PV; (2012) Distributed multiscale simulations of clay-polymer nanocomposites. In: Materials Research Society Symposium Proceedings. (pp. 1 - 6).

Themistou, E; Battaglia, G; Armes, SP; (2012) pH-responsive block copolymer vesicles for potential biomedical applications. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Yim, CM; Pang, C; Muryn, CA; Thornton, G; (2012) Domain walls of CO adlayers on Pd nanoparticles. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Zasada, SJ; Mamonski, M; Groen, D; Borgdorff, J; Saverchenko, I; Piontek, T; ... Coveney, PV; + view all (2012) Distributed Infrastructure for Multiscale Computing. In: 2012 IEEE/ACM 16TH INTERNATIONAL SYMPOSIUM ON DISTRIBUTED SIMULATION AND REAL TIME APPLICATIONS (DS-RT). (pp. 65 - 74).

Zwijnenburg, MA; Bromley, ST; (2012) Finding low-energy porous polymorphs for compounds traditionally considered dense. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Report

Shublaq, N; Zakopane 2012 Consortium Grid Computing, The; (2012) The Next Decade - Report and Summary.

Thesis

Alexander, S.J.; (2012) Discovery of heterometallic layered oxides using solid-state reactions of nano-Precursors. Doctoral thesis, UCL (University College London).

Aslam, O; (2012) Development of catalytic aza enolate reactions. Doctoral thesis, UCL (University College London). Green open access
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Bloor, LG; (2012) On the Synthesis and Chemical Vapour Deposition of Group 13 Precursors Towards Metal Oxide Thin Films. Doctoral thesis, UCL (University College London). Green open access
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Busson, MJM; (2012) Towards Neocarzinostatin chromophore. Doctoral thesis, UCL (University College London). Green open access
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Cazares Robles, A.; (2012) Biocatalytic approaches to ketodiols and aminodiols. Doctoral thesis, UCL (University College London).

Chen, H.-Y.; (2012) Hydrogenation reactions catalysed by organometallic complexes. Doctoral thesis, UCL (University College London). Green open access
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Douglas, K.M.; (2012) The formation, dissociation and reactivity of gaseous ions. Doctoral thesis, UCL (University College London). Green open access
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Ferracci, V; (2012) Kinetic studies of gaseous halogen oxide radical reactions implicated in ozone depletion. Doctoral thesis, UCL (University College London). Green open access
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Galvelis, R; (2012) Modelling of functional hybrid organic-inorganic materials: from structure to properties. Doctoral thesis, UCL (University College London).

Harman-Clarke, A.; (2012) Topological constraints and ordering in model frustrated magnets / Contraintes topologiques et ordre dans les systèmes modèle pour le magnétisme frustré. Doctoral thesis, UCL (University College London). Green open access
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Hassomal Birjkumar, K; (2012) Computational Studies of the Electronic Structure and Bonding in Heavy Element Compounds. Doctoral thesis, UCL (University College London).

Hazael, R.T.; (2012) High pressure studies in solid state chemistry and biology. Doctoral thesis, UCL (University College London).

Ho, JKW; (2012) Synthesis and Biophysical studies of Cationic Lipids as Gene Delivery Vectors. Doctoral thesis, UCL (University College London).

Iqbal, F; (2012) The Development of Novel Photoactivatable Antagonists for the GABAA Receptor. Doctoral thesis, UCL (University College London).

Kundu, S; (2012) Synthesis and Optimisation of Novel Photocatalytic Thin Films for Use in Photo-Assisted Water Splitting Applications. Doctoral thesis, UCL (University College London).

LEES, VJ; (2012) High Pressure Synthesis and Characterisation of Layered Carbon Nitride Materials. Doctoral thesis, UCL (University College London). Green open access
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Lobo, AJW; (2012) Modelling Structure Direction and Morphology Control in Zeolite Synthesis. Doctoral thesis, UCL (University College London). Green open access
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Martis, V; (2012) Synchrotron radiation studies of multicomponent metal oxides. Doctoral thesis, UCL (University College London).

Nazarudin, N; (2012) Catalytic cracking of plastic waste using nanoporous materials. Doctoral thesis, UCL (University College London).

Noble, A; (2012) Investigation into the use of 1,2-diamines in fused heterocycle synthesis. Doctoral thesis, UCL (University College London). Green open access
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Raza, Z; (2012) Proton ordering and reactivity of ice. Doctoral thesis, UCL (University College London). Gold open access

Rota, F; (2012) Novel approaches to medium rings, enantiomerically enriched alcohols and haloalkynes. Doctoral thesis, UCL (University College London).

Sarip, R; (2012) Gold Molecular Clusters to Nanoparticles : A Bottom-up Approach to Supported Nanoparticles for Heterogeneous Catalysis. Doctoral thesis, UCL (University College London). Green open access
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Smith, A.G.H.; (2012) Structural and defect properties of strontium titanate. Doctoral thesis, UCL (University College London). Green open access
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Szaloki, G.; (2012) Part I: Synthesis of novel purely planar chiral ferrocenes for aysymetric synthesis: Part II: Synthesis of novel azaferrocenylboronic acids. Doctoral thesis, UCL (University College London). Green open access
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Unwin, DG; (2012) Investigations into electrocatalytic reduction of protons to hydrogen by complexes inspired by the FeFe hydrogenase enzyme active site. Doctoral thesis, UCL (University College London). Green open access
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Walters, G; (2012) Characteristics of aerosol assisted and conventional chemical vapour deposition of metal oxide thin films on glass, with or without metal dopants. Doctoral thesis, UCL (University College London). Green open access
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Ward, MD; (2012) Reactions of hydrogen and oxygen atoms on interstellar grain analogues. Doctoral thesis, UCL (University College London). Green open access
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Yim, C.M.; (2012) Scanning probe and spectroscopy studies of rutile TiO2(110). Doctoral thesis, UCL (University College London). Green open access
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This list was generated on Sun Oct 26 14:31:56 2014 GMT.