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                      School of Chemistry journal papers published in 2010

1. E. Moriarty, M. Carr, M. P. Carty, F. Aldabbagh.  Synthesis and Toxicity Towards Normal and Cancer Cell Lines of Benzimidazolequinones Containing Fused Aromatic Rings and 2-Aromatic Ring Substituents. European Journal of Medicinal Chemistry. 2010, 45(9), 3762-9. 

2. V. Fagan, S. Bonham, M. P. Carty and F. Aldabbagh. One-Pot Double Intramolecular Homolytic Aromatic Substitution Routes to Dialicyclic Ring Fused Imidazobenzimidazolequinones and Preliminary Analysis of Anti-Cancer Activity. Organic and Biomolecular Chemistry. 2010, 8, 3149-3156.

3. K. Fahey, L. O'Donovan, M. Carr, M. P. Carty, F. Aldabbagh. The Influence of the Aziridinyl Substituent of Benzimidazoles and Benzimidazolequinones on Toxicity Towards Normal and Fanconi Anaemia Cells. European Journal of Medicinal Chemistry 2010, 45, 1873-1879.

4. P. O'Connor, P. B. Zetterlund and F. Aldabbagh. Effect of Monomer Loading and Pressure on Particle Formation in Nitroxide-Mediated Precipitation Polymerization in Supercritical Carbon Dioxide. Macromolecules, 2010, 43, 914-919.

5. R. N. Butler and A. G. Coyne. Water: Nature’s Reaction Enforcer—Comparative Effects for Organic Synthesis “In-Water” and “On-Water”. Chem. Rev., 2010, 110(10), 6302-6337.

6. B. J. O’Brien, J. S. Stinson, S. R. Larsen, M. J. Eppihimer and W. M. Carroll. A platinum-chromium steel for cardiovascular stents. Biomaterials, 2010, 31(14), 3755-3761.

7. H. Gallagher, Y. Rochev and W. M. Carroll. The effect of vinblastine on smooth muscle cells in vitro: Evaluation of a therapeutic window for the treatment of restenosis. J. Cardiovascular Pharmacology. 2010, 55(4), 399-407.

8. D. Farrell, E. Sá-Miranda, H. Webb, N. Georgi. P. B. Crowley, L. P. McIntosh, J. E. Nielsen. Titration_DB: Storage and analysis of NMR-monitored protein pH titration curves. Proteins. 2010, 78, 843-857.

9. Z. Serinyel, N. Chaumeix, G. Black, J. M. Simmie and H. J. Curran. Experimental and Chemical Kinetic Modeling Study of 3-Pentanone Oxidation. Journal of Physical Chemistry A., 2010, 114(46) 12176–12186.

10. K. Yasunaga, F. Gillespie, J. M. Simmie, H. J. Curran, Y. Kuraguchi, H. Hoshikawa, M. Yamane and Y. Hidaka. A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation. Journal of Physical Chemistry A. 2010, 114(34), 9098–9109.

11. S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran. Methyl Formate Oxidation: Speciation Data, Laminar Burning Velocities, Ignition Delay Times, and a Validated Chemical Kinetic Model. International Journal of Chemical Kinetics. 2010, 42, 527–549.

12. Z. Serinyel, G. Black, H. J. Curran, J. M. Simmie. A Shock Tube and Chemical Kinetic Modelling Study of Methyl Ethyl Ketone Oxidation. Combustion Science and Technology. 2010, 182(4), 574–587.

13. C-W. Zhou, J. M. Simmie, H. J. Curran. An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3-x(CH3)x, x = 0–2, by •OH; mechanism and kinetics. Physical Chemistry Chemical Physics. 2010, 12, 7221–7233.

14. W. K. Metcalfe, J. M. Simmie, H. J. Curran. Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel. Journal of Physical Chemistry A. 2010, 114(17), 5478–5484.

15. M. Alzueta, Z. Serinyel, J. M. Simmie, H. J. Curran. Oxidation of Acetone and Its Interaction with Nitric Oxide. Energy and Fuels. 2010, 24(3) 1511–1520.

16. N. Donato, C. Aul, E. Petersen, C. Zinner, H. J. Curran, G. Bourque. Ignition and Oxidation of 50/50 Butane Isomer Blends. Journal of Engineering for Gas Turbines and Power-Transactions of the ASME. 2010, 132, 051502.

17. D. Healy, N. S. Donato, C. J. Aul, E. L. Petersen, C. M. Zinner, G. Bourque, H. J. Curran. n-Butane Ignition Delay Time Measurements at High Pressure and Detailed Chemical Kinetic Modeling. Combustion and Flame. 2010, 157(8), 1526–1539.

18. D. Healy, N. S. Donato, C. J. Aul, E. L. Petersen, C. M. Zinner, G. Bourque, H. J. Curran. Isobutane Ignition Delay Time Measurements at High Pressure and Detailed Chemical Kinetic Modeling. Combustion and Flame. 2010, 157(8):1540–1551.

19. D. Healy, M. M. Kopp, N. L. Polley, E. L. Petersen, G. Bourque, H. J. Curran. Methane/n-Butane Ignition Delay Measurements at High Pressure and Detailed Chemical Kinetic Simulations. Energy and Fuels. 2010, 24(3) 1617–1627.

20. D. Healy, D. M. Kalitan, C. J. Aul, E. L. Petersen, G. Bourque, H. J. Curran. Oxidation of C1−C5 Alkane Quinternary Natural Gas Mixtures at High Pressures. Energy and Fuels. 2010, 24(3) 1521–1528.

21. G. Bourque, D. Healy, H. J. Curran, C. Zinner, D. Kalitan, J. de Vries, C. Aul, and E. Petersen. Ignition and Flame Speed Kinetics of Two Natural Gas Blends with High Levels of Heavier Hydrocarbons. Journal of Engineering for Gas Turbines and Power-Transactions of the ASME. 2010, 132(2), 021504.

22. G. Black, H. J. Curran, S. Pichon, J. M. Simmie, V. Zhukov. Bio-butanol: Combustion Properties and Detailed Chemical Kinetic Model. Combustion and Flame. 2010, 157(1): 363–373.

23. B. Tian, Y. Tu, Å. Strid and L. A. Eriksson. Hydroxylation and Ring-opening Mechanism of an Unusual Flavoprotein Monooxygenase, 2-Methyl-3-hydroxypyridine-5-carboxylic Acid Oxygenase: A Theoretical Study. Chem. Eur. J., 2010, 16, 2557-2566.

24. M. M. MacIntyre, J. M. Martell and L. A. Eriksson. DFT study of five naphthalimide derivatives:  structures and redox properties. J. Mol. Struct. (Theochem), 2010, 941, 133-137.

25. V. Labet, C. Morell, T. Douki, J. Cadet, L. A. Eriksson and A. Grand. Hydrolytic Deamination of 5,6-Dihydrocytosine in Protic Medium – a Theoretical Study.  J. Phys. Chem A. 2010, 114, 1826-1834.

26. K. A. K. Musa, V. Reddy Palwai and L. A. Eriksson. New Non-Steroid Anti-Inflammatory Drugs with Improved Photochemical Properties and Cylooxygenase-2 Selectivity. Int. J. Quantum Chem., 2010, 111, 1184–1195.

27. R. b. Zhang and L. A. Eriksson. Theoretical studies on Conformational Preferences of Ribose in 2-Thiouridine – the Role of the 2’OH Group. Phys. Chem. Chem. Phys., 2010, 12, 3690-3697.

28. B. Tian, E. S. E. Eriksson and L. A. Eriksson. Can Range-Separated and Hybrid DFT Functionals Predict Low-lying Excitations? A Tookad Case Study. J. Chem. Theory Comput., 2010, 6, 2086-2094.

29. R. Wang, R.b. Zhang and L. A. Eriksson. The Fate of H Atom Adducts to 3’-Uridine Monophosphate. J. Phys. Chem. B. 2010, 114, 9617-9621.

30. M. Wu and L. A. Eriksson. Absorption Spectra of Riboflavin - a Difficult Case for Computational Chemistry. J. Phys. Chem. A. 2010, 114, 10234-10242.

31. E. A. C. Bushnell, E. Erdtman, J. Llano, L. A. Eriksson and J. W. Gauld. The First Branching Point in Porphyrin Biosynthesis: A Systematic Docking, MD and QM/MM Study of Substrate Binding and Mechanism of Uroporphyrinogen-III Decarboxylase. J. Comp. Chem. 2010, 32(5), 822-834.

32. E. Erdtman, E. A. C. Bushnell, J. W. Gauld and L. A. Eriksson. Computational insights into the mechanism of porphobilinogen synthase. J Phys Chem B. 2010, 114, 16860-16870.

33. V. A. Kawade, A. A. Kumbhar, A. S. Kumbhar, C. Näther, A. Erxleben, U. B. Sonawane and R. R. Joshi. Mixed ligand cobalt(II) picolinate complexes: synthesis, characterization, DNA binding and photocleavage. Dalton Trans., 2010, 40(3), 639-650.

34. J. Ochocki, M. Kasprzak, L. Chęcińska, A. Erxleben, E. Zyner, L. Szmigiero, A. Garza-Ortiz, J. Reedijk. Synthesis, single-crystal and solution structure analysis and in vitro cytotoxic activity of two novel complexes of ruthenium(II) with in situ formed flavanone-based ligands. Dalton Trans., 2010, 39, 9711-9718. 

35. F. Coleman, M. J. Hynes, A. Erxleben. Ga(III) Complexes as Models for the M(III) Site of Purple Acid Phosphatase: Ligand Effects on the Hydrolytic Reactivity Toward Bis(2,4-dinitrophenyl)phosphate. Inorg. Chem., 2010, 49, 6725-6733.

36. A. Erxleben, J. Claffey, M.Tacke. Binding and hydrolysis studies of antitumoural titanocene dichloride and Titanocene Y with phosphate diesters. J. Inorg. Biochem. 2010, 104, 390-396.

37. Y. Hu, A. Erxleben, A. G. Ryder and P. McArdle . Quantitative Analysis of Sulfathiazole Polymorphs in Ternary Mixtures by Attenuated Total Reflectance Infrared, Near-infrared and Raman Spectroscopy. J. Pharm. Biomed. Anal., 2010, 53, 412-420.

38. J. Ochocki, M. Kasprzak, L. Chęcińska, A. Erxleben, E. Zyner, L. Szmigiero, A. Garza-Ortiz, J. Reedijk. Synthesis, single-crystal and solution structure analysis and in vitro cytotoxic activity of two novel complexes of ruthenium(II) with in situ formed flavanone-based ligands. Dalton Trans., 2010, 39, 9711-9718.   

39. J. Henkelis, L. F. Jones, M. deMiranda, C. Kilner, M. A. Halcrow. Two Heptacopper(II) Disk Complexes with a [Cu7(μ3-OH)4(μ-OR)2]8+ Core. Inorg. Chem., 2010, 49, 11127-11132.

40. N. Berg, L. F. Jones. Alternating Na/Mn Covalent and Ionic Chains. CrystEngComm., 2010, 12(11), 3518-3521.

41. L. F. Jones, C. A. Kilner, M. A. Halcrow., A Trinuclear Iron(III) Compound with an Unusual T-Shaped [Fe3(µ3-O)]7+ Core. J. Clust. Sci., 2010, 21, 279–290.

42. S. T. Meally, C. McDonald, G. Karotsis, G. S. Papaefstathiou, E. K. Brechin, P. W. Dunne, P. McArdle, N. P. Power, L. F. Jones. A Family of Double-Bowl Pseudo Metallocalix[6]arene Discs. Dalton Trans., (Special Issue on Molecular Magnetism): 2010, 39, 4809–4816.

43. S. T. Meally, G. Karotsis, E. K. Brechin, G. S. Papaefstathiou, P. W. Dunne, P. McArdle, L. F. Jones., Planar [Ni7] Discs as Double-Bowl, Pseudo Metallocalix[6]arene Host Cavities. CrystEngComm., 2010, 12, 59-63. ( Hot Article).

44. M.N. Zafar, F. Tasca, S. Boland, M. Kujawa, I. Patel, C.K. Peterbauer, D. Leech, L. Gorton. Wiring of pyranose dehydrogenase with osmium polymers of different redox potentials. Bioelectrochemistry, 2010, 80, 38–42.

45. A. M. Nowicka, A. Kowalczyk, M. Donten, D. Leech, M. Hepel, Z. Stojek. Substantial influence of temperature on anchoring of gold-nanoparticle monolayer for performance of DNA biosensors. Electroanalysis. 2010, 22, 2323–2329.

46. K. P. Katuri, P. Kavanagh, S. Rengaraj, D. Leech. Geobacter sulfurreducens biofilms developed under different growth conditions on glassy carbon electrodes: insights using cyclic voltammetry . Chem. Commun., 2010, 46, 4758 – 4760.

47. J. Niedzolka-Jönsson, S. Boland, D. Leech, R. Boukherroub, S Szunerits. Preparation and reactivity of carboxylic acid-terminated boron-doped diamond electrodes. Electrochim. Acta. 2010, 55, 959-964.

48. J. Hajdukiewicz, S. Boland, P. Kavanagh, D, Leech. An enzyme-amplified amperometric DNA hybridisation assay using DNA immobilised in a carboxymethylated dextran film anchored to a graphite surface. Biosensors & Bioelectron. 2010, 25, 1037–1042.

49. I. Y. Goon. L. M. H. Lai, X. Wang, M. Lim, D. Leech, R. Amal, J. J. Gooding. Thiol functionalisation of gold-coated magentic nanoparticles: Enabling the controlled attachment of functional molecules. Proceedings of the 2010 International Conference on Nanoscience and Technology (ICONN), 2010, 45-48.  

49. S. Tuurala, M. Smolander, J. Uotila, O-V. Kaukoniemi, H. Boer, M. Valkiainen, A. Vaari, A. Koivula, P. Jenkins, Performance of a Printable Enzymatic Fuel Cell-Study on Mediated RhL Laccasse Cathode. ECS Transactions, 2010, 25(33), 1-10.

50. P. McArdle, Y. Hu, A. Lyons and R. Dark. Predicting and understanding crystal morphology: the morphology of benzoic acid and the polymorphs of sulfathiazole. CrytsEngComm., 2010, 12, 3119-3125.

51. Y. Zhao, Y. Zhou, K. M. O’Boyle, P. V. Murphy. Biological study of novel angiogenesis inhibitor N-(8-(3-ethynylphenoxy)octyl-1-deoxynojirimycin. Chemical Biology and Drug Design, 2010, 75, 570–577.

52. D. V. Jarikote and P. V. Murphy. Metathesis and macrocycles with embedded carbohydrates. European Journal of Organic Chemistry (Microreview), 2010, 4959–4970.

53. Y. Zhou and P. V. Murphy. Synthesis of congeners of the migrastatin and dorrigocin: A core structures from D-xylose. Tetrahedron Letters, 2010, 51, 5262-5264.

54. W. Pilgrim and P. V. Murphy. SnCl4 and TiCl4 catalysed anomerisation of acylated O- and S-glycosides: analysis of factors that lead to higher alpha/beta anomer ratios and reaction rates. Journal of Organic Chemistry (Feature Article), 2010, 75, 6747–6755.

55. C. Napolitano, P. McArdle and P. V. Murphy. Access to Resorcylic Acid Lactones via Phosphonate Based Intramolecular Olefination. Journal of Organic Chemistry, 2010, 7404–7407.

56. Y. Zhao, W. Liu, Y. Zhou, X. Zhang and P. V. Murphy. N-(8-(3-Ethynylphenoxy)octyl-1-deoxynojirimycin Suppresses Growth and Migration of Human Lung Cancer Cells. Bioorg. Med. Chem. Lett. 2010, 24, 7540-7543.

57. D. V. Jarikote, C. O’Reilly and P. V. Murphy. Ultrasound assisted synthesis of C-glycosides. Tetrahedron Letters, 2010, 51, 6776–6778.

58. F. Kirby, D. Frain, P. McArdle, P. O'Leary, 4,4′BOX based catalysts: Synthesis, structure and catalytic application. Catalysis Communications, 2010, 11, 1012-1016. 

59. F. Kirby, D. Frain, P. McArdle, P. O'Leary, Preparation, structure and catalytic activity of copper(II) complexes of novel 4,4'BOX ligands. Tetrahedron Letters. 2010, 51, 4103-4106. 

60. P. Geoghegan and P. O'Leary, Pyroglutamate-derived hydroxyamide ligands: synthesis and application to asymmetric catalysis.. Tetrahedron: Asymmetry, 2010, 43(22), 9488-9494.

61. J. L. Atwood, E. K. Brechin, S. J. Dalgarno, R. Inglis, L. F. Jones, A. Mossine, M. J. Paterson, N. P. Power, S. J. Teat.  Towards Control Over Magnetism in Metal-Organic Capsules. Chem. Commun., 2010, 46, 3482-3486.

62. C. Morris, B. Szczupak, A.S. Klymchenko, and A.G. Ryder. Study of water adsorption in Poly(N-isopropylacrylamide) thin films using fluorescence emission of 3-hydroxyflavone probes. Macromolecules. 2010, 43(22), 9488-9494.

63. D. M. Togashi and A. G. Ryder, Assessing protein-surface interactions with a series of multi-labeled BSA using Fluorescence Lifetime Microscopy and Förster Energy Resonance Transfer. Biophysical Chemistry. 2010, 152, 55-64.

64. M.-L. O'Connell, A. G. Ryder, M. Leger, & T. Howley. Qualitative Analysis using Raman Spectroscopy and Chemometrics: a comprehensive model system for narcotics analysis. Applied Spectroscopy. 2010, 64(10), 1109-1121.

65. B. Li, P. W. Ryan, B. H. Ray, K. J. Leister, N. M. S. Sirimuthu, and A. G. Ryder. Rapid Characterisation and Quality Control of Complex Cell Culture Media Solutions using Raman Spectroscopy and Chemometrics. Biotechnology and Bioengineering, 2010, 107(2), 290-301.

66. Polarity assessment of thermoresponsive poly(NIPAM-co-NtBA) copolymer films using fluorescence methods. B. Szczupak, A. G. Ryder, D. M. Togashi, Y. A. Rotchev, A. S. Klymchenko, A. Gorelov, and T. J. Glynn. Journal of Fluorescence, 2010, 20(3), 719-731.

67. P. W. Ryan, B. Li, M. Shanahan, K. J. Leister, and A. G. Ryder. Prediction of Cell Culture Media performance using Fluorescence Spectroscopy. Analytical Chemistry, 2010, 82, 1311-1317.

68. A. G. Ryder, J. de Vincentis, B. Li, P. W. Ryan, N. M. S. Sirimuthu, and K. J. Leister. A Stainless Steel Multi-Well Plate (SS-MWP) for High Throughput Raman Analysis of Dilute Solutions. Journal of Raman Spectroscopy, 2010, 41(10), 1266-1275.

69. D. M. Togashi, A. G. Ryder and D. O'Shaughnessy. Monitoring Local unfolding of Bovine Serum Albumin during denaturation using steady-state and time-resolved fluorescence spectroscopy. Journal of Fluorescence, 2010, 20(2), 441-452.

70. J. Conliffe, M. Feely, J. Parnell, N. Blamey and A. G. Ryder. Hydrocarbon migration in Jurassic sandstones from the Porcupine Basin, offshore Ireland: evidence from fluid inclusion studies. Petroleum Geoscience, 2010, 16(2), 67-76.

71. Y. Yang, A. L. Boehman, J. M. Simmie. Uniqueness in the low temperature oxidation of cycloalkanes. Combustion and Flame. 2010, 157(12), 2357–2368.

72. Y. Yang, A. L. Boehman, J. M. Simmie. Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis. Combustion and Flame. 2010, 157(12), 2369–2379.

73. J. Moc and J. M. Simmie. Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates. Journal of Physical Chemistry A. 2010, 114(17), 5558–5564.

74. G. Black and J. M. Simmie. Barrier heights for H-atom abstractions by HO2 from n-butanol - A simple yet exacting test for model chemistries? Journal of Computational Chemistry. 2010, 31(6), 1236–1248.

75. W. J. Spillane and J.–B. Malaubier, Mechanism of the Hydrolysis of the Sulfamate EMATE – an irreversible steroid sulfatase inhibitor, Tetrahedron Lett., 2010, 51, 2059-2062.

76. E. Fadda and R. J. Woods. Molecular Simulations of Carbohydrates and Protein-carbohydrate Interactions: Motivation, Issues and Prospects.  Drug Disc. Today. 2010, 15, 596-609.

77. R. J. Woods and M. Tessier. Computational Glycoscience: Characterizing the Spatial and Temporal Properties of Glycans and Glycan—Protein Complexes. Curr. Opin. Struct. Biol. 2010, 20, 1-9.

78. T. P. Silverstein, Oxidation and Reduction: Too many Definitions? J. Chem. Ed., 2010, 88(3), 279-281.

 

   

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