Now showing items 596-615 of 815

  • Scoring functions and enrichment : a case study on Hsp90 

    Konstantinou-Kirtay, Chrysi; Mitchell, John Blayney Owen; Lumley, James A. (2007-01-26) - Journal article
    Background: The need for fast and accurate scoring functions has been driven by the increased use of in silico virtual screening twinned with high-throughput screening as a method to rapidly identify potential candidates ...
  • Screen printed porous La0.20Sr0.25Ca0.45TiO3 fuel electrode scaffold microstructures : Optimisation of interaction with impregnated catalysts for more durable performance 

    Price, Robert; Cassidy, Mark; Schuler, J.A.; Mai, A.; Irvine, John Thomas Sirr (Electrochemical Society, 2015) - Conference item
    La0.20Sr0.25Ca0.45TiO3 (LSCTA-) shows promise as a novel Solid Oxide Fuel Cell anode backbone material (to replace Ni-based cermets). Thick film ceramic processing techniques have been used as the primary method in controlling ...
  • Searching for new ferroelectrics and multiferroics : a user’s point of view 

    Scott, James Floyd (2015-11-25) - Journal article
    A perspective on computational studies of ferroelectrics and multiferroics is given that emphasises what has yet to be done, along with some subtleties in previously studied systems. Beginning with the extensive data-mining ...
  • The seeming lack of CF…HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution 

    Cormanich, R. A.; Rittner, R.; Freitas, M. P.; Buehl, M. (2014-09-28) - Journal article
    No CF…HO intramolecular hydrogen bonds (IHBs) in 2-fluoroethanol, 3-fluoropropanol and 4-fluorobutanol can be detected experimentally in solution by NMR and infrared spectroscopies. According to ab initio (MP2/aug-cc-pVDZ) ...
  • Selective modification of the β-β linkage in DDQ-treated Kraft lignin analysed by 2D NMR spectroscopy 

    Tran, F.; Lancefield, C. S.; Kamer, P. C. J.; Lebl, T.; Westwood, N. J. (2015-01-01) - Journal article
    The depolymerisation of the biopolymer lignin has the potential to provide access to a range of high value and commodity chemicals. However, research in this increasingly important area of green chemistry is hindered by ...
  • Selective NaOH-catalysed hydration of aromatic nitriles to amides 

    Schmid, Thibault; Gomez Herrera, Alberto; Songis, Olivier; Sneddon, Deborah; Révolte, Antoine; Nahra, Fady; Cazin, Catherine S.J. (2015-05-01) - Journal article
    The selective synthesis of aromatic and heteroaromatic amides through base-catalysed hydration of nitriles was achieved using inexpensive and commercially available NaOH as the only catalyst. A wide range of nitriles was ...
  • Selective oxidation of bulky organic sulphides over layered titanosilicate catalysts 

    Prech, Jan; Morris, Russell E.; Cejka, Jiri (2016-04-21) - Journal article
    Selective oxidation of sulphides is a straightforward method of preparation of organic sulphoxides and sulphones, which are important chemical intermediates and building blocks of pharmaceuticals and agrochemicals. Oxidation ...
  • Selectively fluorinated cyclohexane building blocks : derivatives of carbonylated all-cis-3-phenyl-1,2,4,5-tetrafluorocyclohexane 

    Ayoup, Mohammed Salah; Cordes, David Bradford; Slawin, Alexandra Martha Zoya; O'Hagan, David (2015-12-21) - Journal article
    Palladium catalysed carbonylation reactions using the meta- and para-iodo derivatives of all-cis-3-phenyl-1,2,4,5-tetrafluorocyclohexane ( 4 ) are illustrated as the start point for a variety of functional group interconversions. ...
  • Selenocarbonyl synthesis using Woollins Reagent 

    Bhattacharyya, Pravat; Woollins, John Derek (2001-08-20) - Journal article
    [PhP(Se)(mu -Se)](2) selenates secondary and tertiary amides to the corresponding selenoamides in 30-70% yields at 130 degreesC in toluene and indolizine-3-aldehydes to selenoaldehydes in 40-59% yield at 25 degreesC. (C) ...
  • Self-trapping and excited state absorption in fluorene homo-polymer and copolymers with benzothiadiazole and tri-phenylamine 

    Denis, Jean-Christophe; Ruseckas, Arvydas; Hedley, Gordon J.; Matheson, Andrew B.; Paterson, Martin J.; Turnbull, Graham A.; Samuel, Ifor D. W.; Galbraith, Ian (2016-08-21) - Journal article
    Excited state absorption (ESA) is studied using time-dependent density functional theory and compared with experiments performed in dilute solutions. The molecules investigated are a fluorene pentamer, polyfluorene F8, the ...
  • Short stack and full system test using a ceramic A-site deficient strontium titanate anode 

    Verbraeken, Maarten Christiaan; Iwanschitz, Boris; Stefan, Elena; Cassidy, Mark; Weissen, Ueli; Mai, Andreas; Irvine, John Thomas Sirr (2015) - Journal article
    A lanthanum and calcium co-doped A-site deficient strontium titanate (LSCTA–) was used as alternative anode material in Solid Oxide Fuel Cells (SOFC) with an active area of 100 cm2. Cell performance was tested in both short ...
  • Short-interval observational data to inform clinical trial design in early Huntington’s Disease 

    Hobbs, Nicola Z.; Farmer, Ruth E.; Rees, Elin M.; Cole, James H.; Haider, Salman; Malone, Ian B; Sprengelmeyer, Reiner Heinrich; Johnson, Hans; Mueller, Hans-Peter; Sussmuth, Sigurd D.; Roos, Raymund A.C.; Durr, Alexandra; Frost, Chris; Scahill, Rachael I.; Landwehrmeyer, Bernhard; Tabrizi, Sarah J (2015) - Journal article
    Objectives To evaluate candidate outcomes for disease-modifying trials in Huntington's disease (HD) over 6-month, 9-month and 15-month intervals, across multiple domains. To present guidelines on rapid efficacy readouts ...
  • Side-chain influence on the mass density and refractive index of polyfluorenes and star-shaped oligofluorene truxenes 

    Morawska, Paulina Olga; Wang, Yue; Ruseckas, Arvydas; Orofino-Penia, C.; Kanibolotsky, A.L.; Santhanagopal, R.; Fröhlich, N.; Fritsch, M.; Allard, Sybille; Scherf, U.; Skabara, P.J.; Samuel, Ifor David William; Turnbull, Graham A. (2015-09-24) - Journal article
    The density of organic semiconductor films is an important quantity because it is related to intermolecular spacing which in turn determines the electronic and photophysical properties. We report thin film density and ...
  • Signatures of anthocyanin metabolites identified in humans inhibit biomarkers of vascular inflammation in human endothelial cells 

    Warner, Emily F.; Smith, Michael J.; Zhang, Qingzhi; Raheem, K. Saki; O'Hagan, David; O'Connell, Maria A.; Kay, Colin D. (2017-06-09) - Journal article
    Scope :  The physiological relevance of contemporary cell culture studies is often perplexing, given the use of unmetabolized phytochemicals at supraphysiological concentrations. We investigated the activity of physiologically ...
  • Silver(I) coordination complexes and extended networks assembled from S, Se, Te substituted acenaphthenes 

    Knight, Fergus R.; Randall, Rebecca A. M.; Wakefield, Lucy; Slawin, Alexandra M. Z.; Woollins, J. Derek (2013-01-07) - Journal article
    Six related organo-chalconium silver(I) coordination complexes, including two examples of rare organo-tellurium-silver coordination, have been prepared and structurally characterised by X-ray crystallography. The series ...
  • A Silver(I) Iodide Complex of a Tellurophosphorane 

    Nordheider, Andreas; Slawin, Alexandra Martha Zoya; Woollins, J Derek; Chivers, Tristram (2015-02) - Journal article
    The formation and structural characterization of the first coordination complex of the tellurophosphorane [tBu(H)NP(μ-NtBu)2P(Te)N(H)tBu] are presented. The silver(I) iodide complex {(I)Ag[tBu(H)NP(μ-NtBu)2P(Te)N(H)tBu]3} ...
  • A simple access to transition metal cyclopropenylidene complexes 

    Bidal, Yannick Daniel; Lesieur, Mathieu; Melaimi, Mohand; Cordes, David Bradford; Slawin, Alexandra Martha Zoya; Bertrand, Guy; Cazin, Catherine S.J. (2015-03-21) - Journal article
    We report the first example of BAC–Cu complex (BAC = bis(diisopropylamino)cyclopropenylidene) and its use as a carbene-transfer reagent, allowing access to Au–, Pd–, Ir– and Rh–BAC compounds. Catalytic experiments show the ...
  • Simple direct formation of self-assembled N-heterocyclic carbene monolayers on gold and their application in biosensing 

    Crudden, Cathleen; Horton, Hugh; Narouz, Mina; Li, Zhijun; Smith, Christene; Munro, Kim; Baddeley, Christopher John; Larrea, Christian Rodriguez; Drevniok, Benedict; Thanabalasingam, Bheeshmon; Maclean, Alastair; Zenkina, Olena; Ebralidze, Iraklii; She, Zhe; Kraatz, Heinz-Bernhard; Mosey, Nicholas; Saunders, Lisa; Yagi, Akiko (2016-09-02) - Journal article
    The formation of organic films on gold employing N-heterocyclic carbenes (NHCs) has been previously shown to be a useful strategy for generating stable organic films. However, NHCs or NHC precursors typically require inert ...
  • Simulated biogas for nickel-based solid oxide fuel cells 

    Ma, J.; Jiang, C.; Cassidy, M.; Irvine, J.T.S. (Electrochemical Society, 2014) - Conference item
    Biogas is composed of variable gases including hydrogen, nitrogen and sulphur, with methane and carbon dioxide as the main components. The common ratio of methane to carbon dioxide is 60/40 in volume and this high amount ...
  • Simultaneous cellulose conversion and hydrogen production assisted by cellulose decomposition under UV-light photocatalysis 

    Zhang, Guan; Ni, Chengsheng; Huang, Xiubing; Welgamage, Aakash; Lawton, Linda A.; Robertson, Peter K. J.; Irvine, John T. S. (2016-01-28) - Journal article
    Photocatalytic conversion of cellulose to sugars and carbon dioxide with simultaneous production of hydrogen assisted by cellulose decomposition under UV or solar light irradiation was achieved upon immobilization of ...