Browsing Chemistry (Scholarly Publications) by Title
Now showing items 846-865 of 875
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Uncovering the Complex Behavior of Hydrogen in Cu2O
(2011)The behavior of hydrogen in p-type Cu2O has been reported to be quite unusual. Muon experiments have been unable to ascertain the preferential hydrogen site within the Cu2O lattice, and indicate that hydrogen causes an ... -
Understanding and tuning the intrinsic hydrophobicity of rare-earth oxides: A DFT+U study
(2016)Rare-Earth Oxides (REOs) possess a remarkable intrinsic hydrophobicity, making them candidates for a myriad of applications. Although the superhydrophobicity of REOs has been explored experimentally, the atomistic details ... -
Understanding conductivity anomalies in CuI -based delafossite transparent conducting oxides: Theoretical insights
(2010)The CuI -based delafossite structure, CuIM IIIO2, can accommodate a wide range of rare earth and transition metal cations on the MIII site. Substitutional doping of divalent ions for these trivalent metals is known to ... -
Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles
(2010)Density functional theory calculations have been performed on stoichiometric and intrinsically defective p-type transparent conducting oxide SrCu2O2, using GGA corrected for on-site Coulombic interactions (GGA + U). Analysis ... -
Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe
(2014)The failure to develop a degenerate, wide band gap, p-type oxide material has been a stumbling block for the optoelectronics industry for decades. Mg-doped LaCuOSe has recently emerged as a very promising p-type anode ... -
Understanding the defect chemistry of tin monoxide
(2013)Tin monoxide has garnered a great deal attention in the recent literature, primarily as a transparent p-type conductor. However, due to its layered structure (dictated by non-bonding dispersion forces) simulation via density ... -
Understanding the DNA binding of novel non-symmetrical guanidinium/2-aminoimidazolinium derivatives.
(2010)Biophysical studies have been carried out on a family of asymmetric guanidinium-based diaromatic derivatives to assess their potential as DNA minor groove binding agents. To experimentally assess the binding of these ... -
Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides
(2020)Ruthenium polypyridyl complexes which can sensitise the photo-oxidation of nucleic acids and other biological molecules show potential for photo-therapeutic applications. In this article a combination of transient visible ... -
Understanding the factors controlling the photooxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides
(2020)Ruthenium polypyridyl complexes which can sensitise the photo-oxidation of nucleic acids and other biological molecules show potential for photo-therapeutic applications. In this article a combination of transient visible ... -
Understanding the kinetics of catalysed reactions in microheterogeneous thin film electrodes
(2020)In this paper which is dedicated to Professor Richard Compton for his 65th birthday, we examine the problem of describing the transport and kinetics of catalytic reactions in which the catalyst is immobilized within a ... -
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 ... -
Unexpected linkage isomerism in chiral tetranuclear bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) grids
(2019)The synthesis of a chiral bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) ligand is described and its coordination chemistry with Cu(NO3)2 and [Cu(MeCN)4]PF6 is explored in the crystalline phase as well as in ... -
Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
(2019)A major roadblock in realizing large-scale production of hydrogen via electrochemical water splitting is the cost and inefficiency of current catalysts for the oxygen evolution reaction (OER). Computational research has ... -
University-School Partnerships: on the impact on students of Summer Schools (for school students aged 17-18) run by Bristol ChemLabS
(Babes-Bolyai University, 2010)Chemistry summer schools for 17-18 year old school students in the UK were run by Bristol ChemLabS, a Centre for Excellence in Teaching and Learning in Chemistry at the University of Bristol. Students attending were all ... -
Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
(2019)Metal-free carbon electrodes with well-defined composition and smooth topography were prepared via sputter deposition followed by thermal treatment with inert and reactive gases. XPS and Raman ... -
An unusual glycosylation product from a partially protected fucosyl donor under silver triflate activation conditions.
(2013)Partially protected glycosyl donors are extremely useful reagents for oligosaccharide synthesis allowing more facile deprotection and enhanced activity due to lower steric restraints. A partially protected fucosyl donor ... -
Urea derivatives are highly active catalysts for the base-mediated generation of terminal epoxides from aldehydes and trimethylsulfonium iodide
(2008)N,N?-Diarylureas have been shown to efficiently catalyse sulfonium ylide-mediated aldehyde epoxidation reactions for the first time. These processes are of broad scope and can be coupled with a subsequent Cu(II) ion-catalysed ...
