Now showing items 717-736 of 1005

    • Quantified structural speciation in self-sorted CoII6L4 cage systems. 

      Rizzuto, Felix J; Kieffer, Marion; Nitschke, Jonathan Russell (RSC, 2018-02)
      The molecular components of biological systems self-sort in different ways to function cooperatively and to avoid interfering with each other. Understanding the driving forces behind these different sorting modes enables ...
    • Quantitative metrics for drug-target ligandability. 

      Vukovic, Sinisa; Huggins, David John (Elsevier, 2018-03-06)
      Ligandability is a prerequisite for druggability and is a much easier concept to understand, model, and predict because it does not depend on the complex pharmacodynamic and pharmacokinetic mechanisms in the human body. ...
    • Quantitative multiplexing with nano-self-assemblies in SERS 

      Kasera, Setu; Herrmann, Lars O; del, Barrio Jesús; Baumberg, Jeremy John; Scherman, Oren Alexander (Nature Publishing Group, 2014)
      Multiplexed or simultaneous detection of multiple analytes is a valuable tool in many analytical applications. However, complications caused by the presence of interfering compounds in a sample form a major drawback in ...
    • Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations. 

      Beyer, AN; Richardson, JO; Knowles, PJ; Rommel, Judith Barbara; Althorpe, Stuart Christian (American Chemical Society, 2016-11-03)
      The instanton method obtains approximate tunneling rates from the minimum-action path (known as the instanton) linking reactants to the products at a given temperature. An efficient way to find the instanton is to search ...
    • Quantum tunneling splittings from path-integral molecular dynamics 

      Mátyus, Edit; Wales, David John; Althorpe, Stuart Christian (American Institute of Physics, 2016-03-18)
      We illustrate how path-integral molecular dynamics can be used to calculate ground-state tunnelling splittings in molecules or clusters. The method obtains the splittings from ratios of density matrix elements between the ...
    • Quasi-combinatorial energy landscapes for nanoalloy structure optimisation 

      Schebarchov, David John; Wales, DJ (Royal Society of Chemistry, 2015-05-08)
      We formulate nanoalloy structure prediction as a mixed-variable optimisation problem, where the homotops can be associated with an effective, quasi-combinatorial energy landscape in permutation space. We survey this effective ...
    • A Quasi-continuous Interpolation Scheme for Pathways between Distant Configurations 

      Carr, Joanne Michelle; Wales, David John (American Chemical Society, 2012-08-28)
      A quasi-continuous interpolation scheme is introduced for characterising physically realistic initial pathways from which to initiate transition state searches and construct kinetic transition networks. Applications are ...
    • Radiative and Chemical Response to Interactive Stratospheric Sulfate Aerosols in Fully Coupled CESM1(WACCM) 

      Mills, Michael J; Richter, Jadwiga H; Tilmes, Simone; Kravitz, Ben; MacMartin, Douglas G; Glanville, Anne A; Tribbia, Joseph J et al. (2017-12-16)
      We present new insights into the evolution and interactions of stratospheric aerosol using an updated version of the Whole Atmosphere Community Climate Model (WACCM). Improved horizontal resolution, dynamics, and chemistry ...
    • Random variation in rectal position during radiotherapy for prostate cancer is two to three times greater than that predicted from prostate motion 

      Scaife, J; Harrison, K; Romanchikova, M; Parker, Michael Andrew; Sutcliffe, Michael Patrick; Bond, S; Thomas, S et al. (British Institute of Radiology, 2014-09-16)
      Objective: Radiotherapy for prostate cancer does not explicitly take into account daily variation in the position of the rectum. It is important to accurately assess accumulated dose (DA) to the rectum in order to understand ...
    • A randomized control trial evaluating fluorescent ink $\textit{versus}$ dark ink tattoos for breast radiotherapy 

      Landeg, SJ; Kirby, AM; Lee, Steven Frank; Bartlett, F; Titmarsh, K; Donovan, E; Griffin, CL et al. (The British Institute of Radiology, 2016-12)
      $\textbf{Objective:}$ The purpose of this UK study was to evaluate interfraction reproducibility and body image score when using ultraviolet (UV) tattoos (not visible in ambient lighting) for external references during ...
    • Rapid Asymmetric Synthesis of Disubstituted Allenes by Coupling of Flow-Generated Diazo Compounds and Propargylated Amines 

      Poh, Jian; Makai, S; von Keutz, T; Tran, DN; Battilocchio, Claudio; Pasau, P; Ley, Steven Victor (Wiley, 2017-02-06)
      We report herein the asymmetric coupling of flow-generated unstabilized diazo compounds and propargylated amine derivatives, using a new pyridinebis(imidazoline) ligand, a copper catalyst and base. The reaction proceeds ...
    • Rapid Continuous Ru-Catalysed Transfer Hydrogenation of Aromatic Nitriles to Primary Amines 

      labes, Ricardo; Calderon, DG; Battilocchio, Claudio; Mateos, C; Cumming, GR; de Frutos, O; Rincon, JA et al. (Georg Thieme Verlag, 2017-09)
      A continuous flow method for the selective reduction of aromatic nitriles to the corresponding amine is reported. The method is based on a ruthenium-catalysed transfer-hydrogenation process, requires no additives, and uses ...
    • The rapid synthesis of oxazolines and their heterogeneous oxidation to oxazoles under flow conditions 

      Glöckner, Steffen; Tran, Duc N; Ingham, Richard J; Fenner, Sabine; Wilson, Zoe Elizabeth; Battilocchio, Claudio; Ley, Steven Victor (Royal Society of Chemistry, 2014-10-28)
      A rapid flow synthesis of oxazolines and their oxidation to the corresponding oxazoles is reported. The oxazolines are prepared at room temperature in a stereospecific manner, with inversion of stereochemistry, from β-hydroxy ...
    • Rapid transport of East Asian pollution to the deep tropics 

      Ashfold, MJ; Pyle, John Adrian; Robinson, AD; Nadzir, MSM; Phang, SM; Samah, AA; Ong, S et al. (Copernicus Publishing, 2014-12-05)
      Anthropogenic emissions from East Asia have increased over recent decades, and under the prevailing westerly winds, these increases have led to changes in atmospheric composition as far afield as North America. Here we ...
    • Rapid, selective and stable HaloTag-Lb ADH immobilization directly from crude cell extract for the continuous biocatalytic production of chiral alcohols and epoxides 

      Döbber, J; Pohl, M; Ley, Steven Victor; Musio, Biagia (2018-02-14)
      A strategy for biocatalyst immobilization in flow directly from the crude cell extract is described. The efficiency and the stability of the immobilized enzyme were demonstrated during the asymmetric reduction of a range ...
    • Rational design of molecularly imprinted polymers 

      Curk, Tine; Dobnikar, Jure; Frenkel, Daniel (RSC, 2015-09-17)
      Molecular imprinting is the process whereby a polymer matrix is cross-linked in the presence of molecules with surface sites that can bind selectively to certain ligands on the polymer. The cross-linking process endows the ...
    • Rational design of self-assembly pathways for complex multicomponent structures 

      Jacobs, William M; Reinhardt, Aleks; Frenkel, Daniel (PNAS, 2015-05-04)
      The field of complex self-assembly is moving toward the design of multiparticle structures consisting of thousands of distinct building blocks. To exploit the potential benefits of structures with such “addressable ...
    • Rational Methods for the Selection of Diverse Screening Compounds 

      Huggins, David John; Venkitaraman, Ashok Ramakrishnan; Spring, David Robert (American Chemical Society, 2011-01-24)
      Traditionally a pursuit of large pharmaceutical companies, high-throughput screening assays are becoming increasingly common within academic and government laboratories. This shift has been instrumental in enabling projects ...
    • Rational Wiring of Photosystem II to Hierarchical Indium Tin Oxide Electrodes using Redox Polymers 

      Sokol, Katarzyna; Mersch, Dirk; Hartmann, Volker; Zhang, Jenny Zhenqi; Nowaczyk, Marc; Rögner, Matthias; Ruff, Adrian et al. (Royal Society of Chemistry, 2016-07-05)
      Photosystem II (PSII) is a multi-subunit enzyme responsible for solar-driven water oxidation to release O2 and highly reducing electrons during photosynthesis. The study of PSII in protein film photoelectrochemistry sheds ...
    • Rationalization of the color properties of fluorescein in the solid state: a combined computational and experimental study 

      Arhangelskis, Mihails; Eddleston, Mark D; Reid, David George; Day, Graeme M; Bučar, Dejan-Krešimir; Morris, Andrew James; Jones, William (Wiley, 2016-06-15)
      Fluorescein is known to exist in three tautomeric forms defined as quinoid, zwitterionic and lactoid. In the solid state, the quinoid and zwitterionic forms give rise to red and yellow materials respectively. The lactoid ...