Chemistry (Scholarly Publications): Recent submissions
Now showing items 741-760 of 931
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Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study
(2006)?- Bi2 O3 is the thermodynamically stable phase of Bi2 O3 at room temperature. We have performed a theoretical and experimental investigation of its electronic structure using a combination of gradient corrected density ... -
CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics
(2006)First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to ... -
Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model
(2006)Structural distortions in post-transition metal oxides are often explained in terms of the influence of sp hybrid "lone pairs." Evidence is presented here showing that this model must be revised. The electronic structures ... -
Attracting Talented Researchers to Ireland: A review of The European Marie Curie Programme
(IUA, 2007)The purpose of this publication is to illustrate how researchers in academia and industry in Ireland have successfully secured funding from Europe in the Marie Curie Programme and to highlight the impact this has had in ... -
Cubic Icosahedra? A Problem in Assigning Symmetry
(American Chemical Society, 2010)There is a standard convention that the icosahedral groups are classified separately from the cubic groups, but these two symmetry types have been conflated as ?cubic? in some chemistry textbooks. In this note, the connection ... -
Quaternarized pdppz: Synthesis, DNA-binding and biological studies of a novel dppz derivative that causes cellular death upon light irradiation
(2011)The quaternarized pdppz derivative 1 was shown to bind strongly to DNA with concomitant changes in its ground and excited state photophysical properties. Furthermore, the compound also showed rapid cellular uptake, and ... -
Lanthanide directed self-assembly formations of Tb(iii) and Eu(iii) luminescent complexes from tryptophan based pyridyl amide ligands
(2011)The formation of self-assembly complexes between the ligands 1 (SS) and 2 (RR) and terbium or europium was undertaken and shown (using various spectroscopic titrations) to give rise to the exclusive formation of 2 : 1 (L ... -
Sensing of biologically relevant d-metal ions using a Eu(iii)-cyclen based luminescent displacement assay in aqueous pH 7.4 buffered solution
(2011)1 Eu BPS was developed as a luminescent lanthanide sensor for use in displacement assays for detection of d-metal ions by monitoring the changes in the europium emission, which was quenched for iron(II), with a detection ... -
Structural Modifications of Ionic Liquid Surfactants for improving the Capability to Disperse Single-Walled Carbon Nanotubes in Water: an Experimental and Theoretical Study
(2011)The 1-hexadecyl-3-vinylimidazolium bromide (hvimBr), a water-soluble long-chain imidazolium ionic liquid (IL) with surfactant properties, showed the ability to produce stable homogeneous aqueous dispersions of pristine ... -
An intermembrane ion trap
(Elsevier, 2012)Molecular ion channels consisting of covalently stacked crown ether (CE) rings are mounted in a membrane bilayer between two ion-containing aqueous layers. Molecular dynamics shows that due to a large negative electrostatic ... -
Surface-Enhanced Raman Scattering from small numbers of purified and oxidised single-walled carbon nanotubes
(2012)Temporal fluctuations of surface-enhanced Raman scattering spectra of purified and oxidised single walled carbon nanotubes have been observed. SERRS spectra were recorded that possessed fluctuating spectral profiles, these ... -
Redox switching and oxygen evolution at hydrous oxyhydroxide modified nickel electrodes in aqueous alkaline solution: effect of hydrous oxide thickness and base concentration
(2012)Outstanding issues regarding the film formation, the redox switching reaction and the oxygen evolution reaction (OER) electrocatalytic behaviour of multi-cycled nickel oxy-hydroxide films in aqueous alkaline solution have ... -
Fluorous Catalyst Recycling Utilising Highly Fluorinated Zinc Compounds: Ring Opening Polymerisation of e-Caprolactone
(Elsevier, 2012)The synthesis of highly fluorinated zinc carboxylates, [{CF3(CF2)5CH2CH2CO2}2Zn], and alkoxides, [{CF3(CF2)5CH2CH2O}2Zn(OEt2)2] and their use as catalysts for the ring opening polymerisation of ?-caprolactone are described. ... -
Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis
(2009)CuCrO2 is the most promising Cu-based delafossite for p-type optoelectronic devices. Despite this, little is known about the p-type conduction mechanism of this material, with both CuI/CuII and CrIII/CrIV hole mechanisms ... -
Variable-height scanning tunneling spectroscopy for local density of states recovery based on the 1D-WKB approximation
(2010)We introduce a variable-height scanning tunneling spectroscopy (VH-STS) method that provides a good level of recovery of the combined surface and tip density of states (DOS) in any bias range without the complexity of ... -
Chemoselective crossed acyloin condensations: catalyst and substrate control
(2011)The interplay between catalyst and substrate control in crossed acyloin condensation reactions has been studied. It was found that a pentafluorophenyl-substituted triazolium ion derived catalyst was capable of catalyzing ... -
Synthesis, structural characterisation and luminescent anion sensing studies of a Ru(II)polypyridyl complex featuring an aryl urea derivatised 2,2'-bpy auxiliary ligand
(2012)The inclusion of a urea functionality into the coordination sphere of a Ru(II)-polypyridyl complex (Ru?L1) resulted in a system that can function as an effective long wavelength emissive fluorescent anion sensor. The MLCT ... -
Synthesis and Analysis of Thin Conducting Pyrolytic Carbon Films
(2012)We report on an adjustable process for chemical vapour deposition of thin films of pyrolytic carbon on inert substrates using an acetylene feedstock. Through modification of the reaction parameters control over film thickness ... -
Catalytic (asymmetric) methylene transfer to aldehydes
(2010)An investigation into the poor activity of sulfides as catalysts for sulfonium-ylide-mediated methylene transfer to aldehydes has indicated that ylide formation is the problematic catalytic cycle step. Alkylation with ... -
Microwave-assisted efficient thiolate-catalysed homo- and crossed intermolecular Tishchenko reactions
(2011)Recently, the first efficient intermolecular crossed Tishchenko reactions were reported. The utility of these processes is curtailed by long reaction times of up to 4 days (at reflux). Herein we report that these reactions ...
