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Ab Rahim, MH; He, Q; Lopez-Sanchez, JA; Hammond, C; Dimitratos, N; Sankar, M; Carley, AF; (2012) Gold, palladium and gold-palladium supported nanoparticles for the synthesis of glycerol carbonate from glycerol and urea. CATALYSIS SCIENCE & TECHNOLOGY , 2 (9) pp. 1914-1924. 10.1039/c2cy20288c.

Adisoejoso, J; Tahara, K; Lei, S; Szabelski, P; Rżysko, W; Inukai, K; Blunt, MO; (2012) One building block, two different nanoporous self-assembled monolayers: a combined STM and Monte Carlo study. ACS Nano , 6 (1) pp. 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) pp. 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. J Chem Phys , 137 (23) 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) pp. 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) pp. 20-24. 10.1016/j.poly.2012.04.007.

Albonetti, S; Pasini, T; Lolli, A; Blosi, M; Piccinini, M; Dimitratos, N; Lopez-Sanchez, JA; (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) pp. 120-126. 10.1016/j.cattod.2012.05.039.

Alexander, SJ; Lin, T; Brett, DJL; Evans, JRG; Cibin, G; Dent, A; Sankar, G; (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 open access

Alhumaimess, M; Lin, Z; Weng, W; Dimitratos, N; Dummer, NF; Taylor, SH; Bartley, JK; (2012) Oxidation of benzyl alcohol by using gold nanoparticles supported on ceria foam. ChemSusChem , 5 (1) pp. 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) pp. 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) pp. 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) pp. 756-763. 10.1021/cg201092s.

Anderson, JC; Blake, AJ; Koovits, PJ; Stepney, GJ; (2012) Diastereoselective reductive nitro-Mannich reactions. J Org Chem , 77 (10) pp. 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) pp. 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) pp. 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) pp. 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 open access

Annanouch, F; Vallejos, S; Blackman, C; Correig, X; Llobet, E; (2012) Co and H2 sensing with CVD-grown tungsten oxide nanoneedles decorated with Au, Pt or Cu nanoparticles. Procedia Engineering , 47 pp. 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. Biotechnology Progress , 28 (2) pp. 392-405. 10.1002/btpr.1500.

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) pp. 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

Balandina, T; Tahara, K; Sändig, N; Blunt, MO; Adisoejoso, J; Lei, S; Zerbetto, F; (2012) Role of substrate in directing the self-assembly of multicomponent supramolecular networks at the liquid-solid interface. ACS Nano , 6 (9) pp. 8381-8389. 10.1021/nn303144r.

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

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

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

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

Bear, JC; McNaughter, PD; Jurkschat, K; Crossley, A; Aldous, L; Compton, RG; Mayes, AG; (2012) Synthesis and characterization of carbon nanotubes covalently functionalized with amphiphilic polymer coated superparamagnetic nanocrystals. Journal of Colloid and Interface Science , 383 (1) pp. 110-117. 10.1016/j.jcis.2012.06.028.

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

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

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

Boldrin, D; Wills, AS; (2012) Anomalous Hall Effect in Geometrically Frustrated Magnets. ADVANCES IN CONDENSED MATTER PHYSICS (ARTN 615) 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) pp. 3961-3972. 10.1021/jp211948q.

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

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 - ?.

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

Brown, JA; Chudasama, V; Giles, ME; Gill, DM; Keegan, PS; Kerr, WJ; Munday, RH; (2012) E- and Z-stereoselectivity in the preparation of enamides from glycidyl sulfonamides and carbamates. Org Biomol Chem , 10 (3) pp. 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) pp. 11088-11090. 10.1039/C2CC35799B.

Butenuth, A; Moras, G; Schneider, J; Koleini, M; Köppen, S; Meißner, R; Wright, LB; (2012) Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces. physica status solidi (b) , 249 (2) pp. 292-305. 10.1002/pssb.201100786.

Butler, KT; Lewis, DW; (2012) Calculation of the 29Si NMR chemical shifts of aqueous silicate species. J Phys Chem A , 116 (34) pp. 8786-8791. 10.1021/jp306119n.

Buttinoni, I; Volpe, G; Kümmel, F; Volpe, G; Bechinger, C; (2012) Active Brownian motion tunable by light. J Phys Condens Matter , 24 (28) 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 open access

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 pp. 60-64. 10.1016/j.jphotochem.2012.05.002.

Canton, I; Battaglia, G; (2012) Endocytosis at the nanoscale. Chem Soc Rev , 41 (7) pp. 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/12

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) pp. 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) pp. 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) pp. 10312-10317. 10.1021/jp212432g.

Chatterjee, S; Wang, JW; Kuo, WS; Tai, NH; Salzmann, C; Li, WL; Hollertz, R; (2012) Mechanical reinforcement and thermal conductivity in expanded graphene nanoplatelets reinforced epoxy composites. CHEMICAL PHYSICS LETTERS , 531 pp. 6-10. 10.1016/j.cplett.2012.02.006.

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

Chen, HY; Di Tommaso, D; Hogarth, G; Catlow, CR; (2012) The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. Dalton Trans , 41 (6) pp. 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) p. 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) pp. 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) pp. 12614-12620. 10.1021/jp304200f.

Chuang, T-H; Zakeri, K; Ernst, A; Sandratskii, LM; Buczek, P; Zhang, Y; Qin, HJ; (2012) Impact of Atomic Structure on the Magnon Dispersion Relation: A Comparison Between Fe (111)/Au/W (110) and Fe (110)/W (110). Physical review letters , 109 (20) p. 207201.

Clarke, TM; Peet, J; Denk, P; Dennler, G; Lungenschmied, C; Mozer, AJ; (2012) Non-Langevin bimolecular recombination in a silole-based polymer:PCBM solar cell measured by time-resolved charge extraction and resistance-dependent time-of-flight techniques. ENERGY & ENVIRONMENTAL SCIENCE , 5 (1) pp. 5241-5245. 10.1039/c1ee02434e.

Clarke, TM; Peet, J; Nattestad, A; Drolet, N; Dennler, G; Lungenschmied, C; Leclerc, M; (2012) Charge carrier mobility, bimolecular recombination and trapping in polycarbazole copolymer:fullerene (PCDTBT:PCBM) bulk heterojunction solar cells. ORGANIC ELECTRONICS , 13 (11) pp. 2639-2646. 10.1016/j.orgel.2012.07.037.

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) pp. 2495-2500. 10.1039/c2sc20344h.

Colley, HE; Hearnden, V; Wayakanon, K; Cecchin, D; Armes, S; Battaglia, G; Murdoch, C; (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) pp. 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) pp. 1271-1280. 10.1098/rsta.2011.0371.

Cote, AS; Vocadlo, L; Brodholt, JP; (2012) Ab initio simulations of iron-nickel alloys at Earth's core conditions. Earth and Planetary Science Letters , 345-34 126 - 130. 10.1016/j.epsl.2012.06.025. Green open access

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

Cowper, B; Matthews, S; Tomley, F; (2012) The molecular basis for the distinct host and tissue tropisms of coccidian parasites. Molecular and Biochemical Parasitology , 186 (1) pp. 1-10. 10.1016/j.molbiopara.2012.08.007.

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. Adv Mater , 24 (26) pp. 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) pp. 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) pp. 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) pp. 23210-23220. 10.1039/c2jm34646j.

Deka, U; Juhin, A; Eilertsen, EA; Emerich, H; Green, MA; Korhonen, ST; Weckhuysen, BM; (2012) Confirmation of Isolated Cu 2+ Ions in SSZ-13 Zeolite as Active Sites in NH 3 -Selective Catalytic Reduction. The Journal of Physical Chemistry C , 116 (7) pp. 4809-4818. 10.1021/jp212450d.

Derenne, S; Coelho, C; Anquetil, C; Szopa, C; Rahman, AS; McMillan, PF; Cora, F; (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 open access

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) pp. 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) pp. 20-44. 10.1039/c1sc00524c.

Dimitrov, SD; Bakulin, AA; Nielsen, CB; Schroeder, BC; Du, J; Bronstein, H; McCulloch, I; (2012) On the energetic dependence of charge separation in low-band-gap polymer/fullerene blends. J Am Chem Soc , 134 (44) pp. 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) pp. 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) pp. 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) pp. 5516-5520. 10.1016/j.tsf.2012.04.066.

Dutta, G; Sokol, AA; Catlow, CR; Keal, TW; Sherwood, P; (2012) Activation of carbon dioxide over zinc oxide by localised electrons. Chemphyschem , 13 (15) pp. 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) pp. 126-132. 10.1002/cvde.201106961.

Elacqua, E; Kaushik, P; Groeneman, RH; Sumrak, JC; Bučar, DK; 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) pp. 1037-1041. 10.1002/anie.201106842.

Elahi, A; Fowowe, T; Caruana, DJ; (2012) Dynamic electrochemistry in flame plasma electrolyte. Angew Chem Int Ed Engl , 51 (26) pp. 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) pp. 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) pp. 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 pp. 173-180. 10.1016/j.ica.2012.01.013.

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

Fearn, S; Rossiny, JCH; Kilner, JA; Evans, JRG; (2012) Measurement of oxygen transport in La0.8Sr0.2MnO3 perovskite grains. SOLID STATE IONICS , 211 pp. 51-57. 10.1016/j.ssi.2012.01.029.

Feldberg, N; Keen, B; Aldous, JD; Scanlon, DO; Stampe, PA; Kennedy, RJ; Reeves, RJ; (2012) ZnSnN2: A new earth-abundant element semiconductor for solar cells. Conference Record of the IEEE Photovoltaic Specialists Conference pp. 2524-2527. 10.1109/PVSC.2012.6318108.

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) pp. 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) pp. 26449-26463. 10.1021/jp3099768.

Fischer, M; Gomes, JR; Fröba, M; Jorge, M; (2012) Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations. Langmuir , 28 (22) pp. 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) pp. 4382-4396. 10.1039/c2ra01239a.

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

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Woolcot, T; Teobaldi, G; Pang, CL; Beglitis, NS; Fisher, AJ; Hofer, WA; Thornton, G; (2012) Scanning tunneling microscopy contrast mechanisms for TiO2. Phys Rev Lett , 109 (15) 156105-. 10.1103/PhysRevLett.109.156105.

Wright, DW; Hall, BA; Kellam, P; Coveney, PV; (2012) Global Conformational Dynamics of HIV-1 Reverse Transcriptase Bound to Non-Nucleoside Inhibitors. Biology (Basel) , 1 (2) pp. 222-244. 10.3390/biology1020222.

Wright, DW; Sadiq, SK; Coveney, PV; (2012) Thumbs Down: Subdomain Rearrangements in the Drug Bound HIV-1 Reverse Transcriptase. BIOPHYSICAL JOURNAL , 102 (3) 64A-64A.

Wright, DW; Sadiq, SK; De Fabritiis, G; Coveney, PV; (2012) Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase. J Am Chem Soc , 134 (31) pp. 12885-12888. 10.1021/ja301565k.

Wright, DW; Wan, S; Shublaq, N; Zasada, SJ; Coveney, PV; (2012) From base pair to bedside: molecular simulation and the translation of genomics to personalized medicine. Wiley Interdiscip Rev Syst Biol Med , 4 (6) pp. 585-598. 10.1002/wsbm.1186.

Wright, LB; Walsh, TR; (2012) Facet Selectivity of Binding on Quartz Surfaces: Free Energy Calculations of Amino-Acid Analogue Adsorption. The Journal of Physical Chemistry C , 116 (4) 2933-2945-2933-2945. 10.1021/jp209554g.

Wright, LB; Walsh, TR; (2012) First-principles molecular dynamics simulations of NH 4+ and CH3COO− adsorption at the aqueous quartz interface. The Journal of Chemical Physics , 137 (22) ---. 10.1063/1.4769727.

Wu, H; West, AR; Vickers, M; Apperley, DC; Jones, AG; (2012) Synthesis, crystallization and characterization of diastereomeric salts formed by ephedrine and malic acid in water. Chemical Engineering Science , 77 47 - 56. 10.1016/j.ces.2011.12.007. Green open access

Wu, OY; Parkin, IP; Hyett, G; (2012) A neutron diffraction study of oxygen and nitrogen ordering in a kinetically stable orthorhombic iron doped titanium oxynitride. Journal of Solid State Chemistry , 190 169 - 173. 10.1016/j.jssc.2012.02.034. Green open access

Xia, X; Oldman, RJ; Catlow, CRA; (2012) Oxygen adsorption and dissociation on yttria stabilized zirconia surfaces. JOURNAL OF MATERIALS CHEMISTRY , 22 (17) pp. 8594-8612. 10.1039/c2jm16604f.

Yang, C-S; Miguel Mora-Fonz, J; Catlow, CRA; (2012) Modeling the Polymerization of Aluminosilicate Clusters. JOURNAL OF PHYSICAL CHEMISTRY C , 116 (42) pp. 22121-22128. 10.1021/jp3049197.

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(BH <inf>4</inf>) <inf>2</inf> and LiAlH <inf>4</inf>. International Journal of Hydrogen Energy , 37 (14) pp. 10733-10742. 10.1016/j.ijhydene.2012.04.068.

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) pp. 10733-10742. 10.1016/j.ijhydene.2012.04.068.

Yang, Y; Sun, Y; Yang, Y; Xing, Y; Zhang, T; Wang, Z; Yang, Z; (2012) Influence of Tetra(ethylene glycol) (EG 4 ) Substitution at the Loop Region on the Intramolecular DNA i -Motif. Macromolecules , 45 (6) pp. 2643-2647. 10.1021/ma300230q.

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) pp. 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 pp. 206-212. 10.1016/j.jssc.2011.11.009.

Zakeri, K; Zhang, Y; Chuang, T-H; Kirschner, J; (2012) Magnon lifetimes on the Fe (110) surface: The role of spin-orbit coupling. Physical review letters , 108 (19) p. 197205.

Zandbergen, MW; Beale, AM; Weckhuysen, IBM; (2012) On the Microdistributions of Cr-Ion Complexes within mm-Sized γ-Al 2 O 3 Catalyst Bodies upon Impregnation as Studied by UV/Vis and Raman Microspectroscopy. ChemCatChem , 4 (2) pp. 217-227. 10.1002/cctc.201100333.

Zasada, SJ; Wang, T; Haidar, A; Liu, E; Graf, N; Clapworthy, G; Manos, S; (2012) IMENSE: An e-infrastructure environment for patient specific multiscale data integration, modelling and clinical treatment. JOURNAL OF COMPUTATIONAL SCIENCE , 3 (5) pp. 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) pp. 8721-8730. 10.1021/jp2090044.

Zhang, Y; Chuang, T-H; Zakeri, K; Kirschner, J; (2012) Relaxation time of terahertz magnons excited at ferromagnetic surfaces. Physical review letters , 109 (8) 087203-087203.

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 open access

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 open access

Zwijnenburg, MA; (2012) Elucidating the Microscopic Origin of the Unique Optical Properties of Polypyrene. JOURNAL OF PHYSICAL CHEMISTRY C , 116 (38) pp. 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) pp. 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. J Chem Phys , 137 (15) 154313-. 10.1063/1.4758461.

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

Book chapter

Beale, A; Bras, W; (2012) Spectroscopic Properties of Inorganic and Organometallic Compounds. In: Yarwood, J and Douthwaite, R and Duckett, S, (eds.) Spectroscopic Properties of Inorganic and Organometallic Compounds. (pp. 257-288). Royal Society of Chemistry

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

Huang, J; Guo, ZX; (2012) Biomechanical and biochemical compatibility in innovative biomaterials. In: Biocompatibility and Performance of Medical Devices. (pp. 37-61).

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. (pp. 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. (pp. 285-301). Springer: US.

Proceedings paper

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).

Fleury, JB; Schiller, UD; Thutupalli, S; Gompper, G; Seemann, R; (2012) Microfluidic method to specifically excite transversal phonon modes in one dimensional microfluidic crystal. In:

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

Shublaq, N; Coveney, P; (2012) A ‘Digital Me’: key to implementation. In: Virtual Physiological Human 2012 Conference proceedings. Green open access

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.

Zasada, SJ; Mamonski, M; Groen, D; Borgdorff, J; Saverchenko, I; Piontek, T; Kurowski, K; (2012) Distributed Infrastructure for Multiscale Computing. In: (pp. pp. 65-74).

Zwijnenburg, MA; Bromley, ST; (2012) Finding low-energy porous polymorphs for compounds traditionally considered dense. In:


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

Conference item

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. Presented at: UNSPECIFIED.

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. Presented at: UNSPECIFIED.

Engler, A; Chirasatitsin, S; Viwanathan, P; Battaglia, G; (2012) Adhesive heterogeneity within the stem cell niche promotes differentiation. Presented at: UNSPECIFIED.

Sheppard, TD; Snaddon, TN; (2012) Highlights from the 47th EUCHEM conference on stereochemistry, Bürgenstock, Switzerland, May 2012. Presented at: UNSPECIFIED. Green open access

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. Presented at: UNSPECIFIED.

Shiers, MJ; Leech, R; Carmalt, CJ; Parkin, IP; Kenyon, AJ; (2012) Self-assembled ultra-high aspect ratio silver nanochains. Presented at: UNSPECIFIED, Germany.

Skipper, CVJ; Antonelli, DM; Kaltsoyannis, N; International, J; (2012) Towards Hydrazine Based Hydrogen Storage Materials Incorporating Late Transition Metals: a DFT Study. Presented at: UNSPECIFIED.

Suter, J; Groen, D; Kabalan, L; Coveney, PV; (2012) Distributed multiscale simulations of clay-polymer nanocomposites. Presented at: UNSPECIFIED.

Yim, CM; Pang, C; Muryn, CA; Thornton, G; (2012) Domain walls of CO adlayers on Pd nanoparticles. Presented at: UNSPECIFIED.


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

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

Busson, MJM; (2012) Towards Neocarzinostatin chromophore. Doctoral thesis, UCL (University College London). Green open access

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

Douglas, K.M.; (2012) The formation, dissociation and reactivity of gaseous ions. Doctoral thesis, UCL (University College London). Green open access

Ferracci, V; (2012) Kinetic studies of gaseous halogen oxide radical reactions implicated in ozone depletion. Doctoral thesis, UCL (University College London). Green open access

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

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

Lobo, AJW; (2012) Modelling Structure Direction and Morphology Control in Zeolite Synthesis. Doctoral thesis, UCL (University College London). Green open access

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

Raza, Z; (2012) Proton ordering and reactivity of ice. Doctoral thesis, UCL (University College London). Green open access

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

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

Smith, A.G.H.; (2012) Structural and defect properties of strontium titanate. Doctoral thesis, UCL (University College London). Green open access

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

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

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

Ward, MD; (2012) Reactions of hydrogen and oxygen atoms on interstellar grain analogues. Doctoral thesis, UCL (University College London). Green open access

Yim, C.M.; (2012) Scanning probe and spectroscopy studies of rutile TiO2(110). Doctoral thesis, UCL (University College London). Green open access

This list was generated on Sun Aug 21 08:22:19 2016 BST.