Centre for Sustainable Chemical Technologies (CSCT)

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2012
7 Citations (Scopus)

Inter-particle charge transfer in TiO-phytate films: Generator-collector gold-gold junction transients

Rassaei, L., Herrmann, M., Gordeev, S. N. & Marken, F., 15 Oct 2012, In : Journal of Electroanalytical Chemistry. 686, p. 32-37 6 p.

Research output: Contribution to journalArticle

Phytic Acid
Gold
Charge transfer
Electrons
Chronoamperometry
6 Citations (Scopus)

Introducing k-point parallelism into VASP

Maniopoulou, A., Davidson, E. R. M., Grau-Crespo, R., Walsh, A., Bush, I. J., Catlow, C. R. A. & Woodley, S. M., Aug 2012, In : Computer Physics Communications. 183, 8, p. 1696-1701 6 p.

Research output: Contribution to journalArticle

central processing units
plane waves
sampling
Sampling
parallel computers
18 Citations (Scopus)
79 Downloads (Pure)

Investigating the feasibility of using polysulfone-montmorillonite composite membranes for protein adsorption

Tran, A. T. T., Patterson, D. A. & James, B. J., Sep 2012, In : Journal of Food Engineering. 112, 1-2, p. 38-49 12 p.

Research output: Contribution to journalArticle

Open Access
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Bentonite
montmorillonite
membrane proteins
Adsorption
Membrane Proteins
7 Citations (Scopus)
Biodiesel
Esters
Oxidation
Catalysts
Diesel fuels
127 Citations (Scopus)
75 Downloads (Pure)

Kinetics and mechanism of light-driven oxygen evolution at thin film α-Fe2O3 electrodes

Cummings, C. Y., Marken, F., Peter, L. M., Tahir, A. A. & Wijayantha, K. G. U., 2012, In : Chemical Communications. 48, 14, p. 2027-2029 3 p.

Research output: Contribution to journalArticle

Open Access
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Oxygen
Thin films
Electrodes
Kinetics
Photocurrents
2 Citations (Scopus)
69 Downloads (Pure)

Lithium and potassium aminoalkoxides

Cosham, S. D., Johnson, A. L., Jordan, L., Mahon, M. F. & Molloy, K. C., Sep 2012, In : Main Group Metal Chemistry. 35, 5-6, p. 153-157 5 p.

Research output: Contribution to journalArticle

Open Access
File
O rings
Potassium
Lithium
Metals
4 Citations (Scopus)

Magnetic properties of Fe2GeMo3N; an experimental and computational study

Battle, P. D., Sviridov, L. A., Woolley, R. J., Grandjean, F., Long, G. J., Catlow, C. R. A., Sokol, A. A., Walsh, A. & Woodley, S. M., 2012, In : Journal of Materials Chemistry. 22, 31, p. 15606-15613

Research output: Contribution to journalArticle

Density functional theory
Magnetic properties
Neel temperature
Magnetic couplings
Nitridation
113 Citations (Scopus)
83 Downloads (Pure)

Phase stability of the earth-abundant tin sulfides SnS, SnS2, and Sn2S3

Burton, L. A. & Walsh, A., 15 Nov 2012, In : Journal of Physical Chemistry C. 116, 45, p. 24262-24267 6 p.

Research output: Contribution to journalArticle

Open Access
File
Phase stability
zincblende
Tin
sulfides
Enthalpy
84 Citations (Scopus)

Phosphasalen yttrium complexes: Highly active and stereoselective initiators for lactide polymerization

Cao, T-P-A., Buchard, A., Le Goff, X. F., Auffrant, A. & Williams, C. K., 7 Feb 2012, In : Inorganic Chemistry. 51, 4, p. 2157-2169 13 p.

Research output: Contribution to journalArticle

Yttrium
initiators
yttrium
polymerization
Polymerization
19 Citations (Scopus)
71 Downloads (Pure)

Photoactivated linkage isomerism in single crystals of nickel, palladium and platinum di-nitro complexes: A photocrystallographic investigation

Warren, M. R., Brayshaw, S. K., Hatcher, L. E., Johnson, A. L., Schiffers, S., Warren, A. J., Woodall, C. H., Raithby, P. R., Teat, S. J. & Warren, J. E., 14 Nov 2012, In : Dalton Transactions. 41, 42, p. 13173-13179 7 p.

Research output: Contribution to journalArticle

Open Access
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Palladium
Isomerization
Platinum
Nickel
Single crystals
16 Citations (Scopus)
61 Downloads (Pure)

Prediction on the existence and chemical stability of cuprous fluoride

Walsh, A., Catlow, C. R. A., Galvelis, R., Scanlon, D. O., Schiffmann, F., Sokol, A. A. & Woodley, S. M., Aug 2012, In : Chemical Science. 3, 8, p. 2565-2569 5 p.

Research output: Contribution to journalArticle

Open Access
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Chemical stability
Fluorides
Ionization potential
Textbooks
Diffraction patterns
3 Citations (Scopus)
70 Downloads (Pure)

Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies

Ting, V. P., Henry, P. F., Schmidtmann, M., Wilson, C. C. & Weller, M. T., 2012, In : Physical Chemistry Chemical Physics. 14, 19, p. 6914-6921

Research output: Contribution to journalArticle

Open Access
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Neutron powder diffraction
Hydrogen
Atmospheric humidity
Hydrogen bonds
neutrons
28 Citations (Scopus)
54 Downloads (Pure)

Rhodium-catalysed enantioselective synthesis of 4-arylchroman-2-ones

Allen, J. C., Kociok-Kohn, G. & Frost, C. G., 2012, In : Organic and Biomolecular Chemistry. 10, 1, p. 32-35 4 p.

Research output: Contribution to journalArticle

Open Access
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Rhodium
Enantioselectivity
rhodium
reagents
acids
18 Citations (Scopus)

Ring-expanded N-heterocyclic carbene complexes of rhodium with bifluoride, fluoride, and fluoroaryl ligands

Segarra, C., Mas-Marzá, E., Lowe, J. P., Mahon, M. F., Poulten, R. C. & Whittlesey, M. K., 24 Dec 2012, In : Organometallics. 31, 24, p. 8584-8590 7 p.

Research output: Contribution to journalArticle

Rhodium
carbenes
rhodium
Fluorides
fluorides
20 Citations (Scopus)

Ruthenium-catalyzed ortho-alkylation of phenols with alcohols by dehydrative coupling

Walton, J. W. & Williams, J. M. J., 3 Dec 2012, In : Angewandte Chemie-International Edition. 51, 49, p. 12166-12168 3 p.

Research output: Contribution to journalArticle

Ruthenium
Phenols
Alkylation
Alcohols
Water

SELF-ASSEMBLING TREFOIL KNOT

Sanders, J. & Pantos, G. D., 12 Nov 2012, In : CHEMICAL ENGINEERING NEWS. 90, 1 p.

Research output: Contribution to journalArticle

Topology
Sanders
Anchors
Drug products
Water
41 Citations (Scopus)

Structural parameters governing the dynamic combinatorial synthesis of catenanes in water

Cougnon, F. B. L., Ponnuswamy, N., Jenkins, N. A., Pantos, D. & Sanders, J. K. M., Nov 2012, In : Journal of the American Chemical Society. 134, 46, p. 19129-19135 7 p.

Research output: Contribution to journalArticle

Catenanes
Water
Chirality
Thermodynamics
Electrons
10 Citations (Scopus)

Supramolecular chemistry of donor–acceptor interactions

Tambara, K. & Pantos, G. D., 2012, In : Annual Reports - Section B Organic Chemistry. 108, p. 186-201 16 p.

Research output: Contribution to journalArticle

Supramolecular chemistry
Chromophores
Molecules
12 Citations (Scopus)

Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction

Pussi, K., Matilainen, A., Dhanak, V. R., Walsh, A., Egdell, R. G. & Zhang, K. H. L., Jan 2012, In : Surface Science. 606, 1-2, p. 1-6 6 p.

Research output: Contribution to journalArticle

Low energy electron diffraction
Surface structure
Density functional theory
electron diffraction
density functional theory
1 Citation (Scopus)
58 Downloads (Pure)

Synthesis, characterisation and crystal structure of [(CH3)2CH]2NH2(PhPO3H)2SnPh3

Diop, T., Diop, L., Molloy, K. C., Kociok-Kohn, G. & Fall, D., Sep 2012, In : Main Group Metal Chemistry. 35, 3-4, p. 99-102 4 p.

Research output: Contribution to journalArticle

Open Access
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Mossbauer spectroscopy
Tin
Negative ions
Crystal structure
Atoms
14 Citations (Scopus)

Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers Hg(SC(6)H(4)S)(en) (n) and Pb(SC(6)H(4)S)(dien) (n)

Turner, D. L., Stone, K. H., Stephens, P. W., Walsh, A., Singh, M. P. & Vaid, T. P., 2 Jan 2012, In : Inorganic Chemistry. 51, 1, p. 370-376 7 p.

Research output: Contribution to journalArticle

Organic polymers
Electronic structure
ethylenediamine
Energy gap
Metals
14 Citations (Scopus)
75 Downloads (Pure)

Synthesis, structures, and magnetic behavior of new anionic copper(II) sulfate aggregates and chains

Burrows, A. D., Mahon, M. F., Sebestyen, V. M., Lan, Y. & Powell, A. K., 15 Oct 2012, In : Inorganic Chemistry. 51, 20, p. 10983-10989 7 p.

Research output: Contribution to journalArticle

Open Access
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Dimethylformamide
Sulfates
Copper
sulfates
Anions
94 Citations (Scopus)
84 Downloads (Pure)

Synthesis and post-synthetic modification of MIL-101(Cr)-NH2via a tandem diazotisation process

Jiang, D., Keenan, L. L., Burrows, A. D. & Edler, K. J., 25 Dec 2012, In : Chemical Communications. 48, 99, p. 12053-12055

Research output: Contribution to journalArticle

Open Access
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Azo Compounds
Azo dyes
Aniline
Functional groups
Metals
2 Citations (Scopus)

Synthesis and reaction chemistry of Sb(ECH2CH2NMe2)3(E=O,S)

Horley, G. A., Kociok-Kohn, G., Molloy, K. C., Rodriguez Castro, J. & Morreale, S., 1 Sep 2012, In : Zeitschrift für Anorganische und Allgemeine Chemie. 638, 11, p. 1699-1704 6 p.

Research output: Contribution to journalArticle

Antimony
Ligands
Chelation
Metals
Nickel
1 Citation (Scopus)

The fouling and cleaning of surfaces in the food sector

Lewis, W. J. T., Peck, O. P. W., Muir, A. C., John Chew, Y. M. & Bird, M. R., Dec 2012, In : Food Science and Technology - London. 26, 4, p. 30-32 3 p.

Research output: Contribution to journalArticle

cleaning in place
fouling
Biofilms
cleaning
biofilm
21 Citations (Scopus)

Thermal decomposition of solution processable metal xanthates on mesoporous titanium dioxide films: A new route to quantum-dot sensitised heterojunctions

Lutz, T., MacLachlan, A., Sudlow, A., Nelson, J., Hill, M. S., Molloy, K. C. & Haque, S. A., 14 Dec 2012, In : Physical Chemistry Chemical Physics. 14, 47, p. 16192-16196 5 p.

Research output: Contribution to journalArticle

titanium oxides
Semiconductor quantum dots
thermal decomposition
Heterojunctions
heterojunctions
10 Citations (Scopus)

The role of protein hydrophobicity in thionin–phospholipid interactions: a comparison of α1 and α2-purothionin adsorbed anionic phospholipid monolayers

Clifton, L. A., Sanders, M., Kinane, C., Arnold, T., Edler, K. J., Neylon, C., Green, R. J. & Frazier, R. A., 21 Oct 2012, In : Physical Chemistry Chemical Physics. 14, 39, p. 13569-13579

Research output: Contribution to journalArticle

Thionins
Hydrophobicity
hydrophobicity
lipids
Monolayers
34 Citations (Scopus)

Three-coordinate beryllium β-diketiminates: Synthesis and reduction chemistry

Arrowsmith, M., Hill, M. S., Kociok-Kohn, G., MacDougall, D. J., Mahon, M. F. & Mallov, I., 17 Dec 2012, In : Inorganic Chemistry. 51, 24, p. 13408-13418 11 p.

Research output: Contribution to journalArticle

synthesis (chemistry)
Beryllium
metathesis
beryllium
amides
65 Citations (Scopus)
81 Downloads (Pure)

Transamidation of primary amides with amines catalyzed by zirconocene dichloride

Atkinson, B. N., Chhatwal, A. R., Lomax, H. V., Walton, J. W. & Williams, J. M. J., 11 Dec 2012, In : Chemical Communications. 48, 95, p. 11626-11628 3 p.

Research output: Contribution to journalArticle

Open Access
File
Cyclohexane
Amides
Amines
Catalysts
Substrates
72 Citations (Scopus)
58 Downloads (Pure)

Triblock copolymers from lactide and telechelic poly(cyclohexene carbonate)

Kember, M. R., Copley, J., Buchard, A. & Williams, C. K., 2012, In : Polymer Chemistry. 3, 5, p. 1196-1201 6 p.

Research output: Contribution to journalArticle

Open Access
File
Yttrium
Block copolymers
Carbonates
Polymers
Catalysts
8 Citations (Scopus)
65 Downloads (Pure)

Two-dimensional photocurrent and transmission mapping of aqueous dye-sensitized solar cells

Risbridger, T. A. G., Castro, F. A. & Cameron, P. J., 25 Oct 2012, In : Journal of Physical Chemistry C. 116, 42, p. 22253-22260 8 p.

Research output: Contribution to journalArticle

Open Access
File
Photocurrents
photocurrents
solar cells
dyes
Electrolytes
62 Citations (Scopus)
76 Downloads (Pure)
Open Access
File
Liquid chromatography
Street Drugs
Sewage
Waste Water
Rivers
16 Citations (Scopus)
Iron
Oxidation
Oseltamivir
Nucleophiles
Benzoic Acid
6 Citations (Scopus)

μ2-Oxalato-bis[triphenyl(thiourea-κS)tin(IV)]

Sow, Y., Diop, L., Molloy, K. C. & Kociok-Kohn, G., Nov 2012, In : Acta Crystallographica Section E-Structure Reports Online. 68, 11, m1337.

Research output: Contribution to journalArticle

Thiourea
Oxalates
Tin
Thioureas
thioureas
2011
262 Citations (Scopus)
55 Downloads (Pure)

A bimetallic iron(iii) catalyst for CO2/epoxide coupling

Buchard, A., Kember, M. R., Sandeman, K. G. & Williams, C. K., 2011, In : Chemical Communications. 47, 1, p. 212-214 3 p.

Research output: Contribution to journalArticle

Open Access
File
Epoxy Compounds
Carbon Monoxide
Carbonates
Iron
Catalysts
37 Citations (Scopus)

A fully self-assembled non-symmetric triad for photoinduced charge separation

Iengo, E., Pantos, G. D., Sanders, J. K. M., Orlandi, M., Chiorboli, C., Fracasso, S. & Scandola, F., 2011, In : Chemical Science. 2, 4, p. 676-685 10 p.

Research output: Contribution to journalArticle

Porphyrins
Lewis Bases
Lewis Acids
Ruthenium
Aluminum
20 Citations (Scopus)

Analysis of hydrogen storage in nanoporous materials for low carbon energy applications

Bimbo, N., Ting, V. P., Hruzewicz-Kolodziejczyk, A. & Mays, T. J., 3 Aug 2011, In : Faraday Discussions. 151, p. 59-74 16 p.

Research output: Contribution to journalArticle

Hydrogen storage
Carbon
Adsorption
adsorption
carbon
32 Citations (Scopus)

A remarkably flexible and selective receptor for Ba2+ amplified from a hydrazone dynamic combinatorial library

Klein, J. M., Saggiomo, V., Reck, L., McPartlin, M., Pantos, G. D., Luening, U. & Sanders, J. K. M., 24 Jan 2011, In : Chemical Communications. 47, 12, p. 3371-3373 3 p.

Research output: Contribution to journalArticle

Alkaline Earth Metals
Hydrazones
Alkaline earth metals
Ultraviolet spectroscopy
Metal ions
520 Citations (Scopus)
96 Downloads (Pure)

Catalysts for CO2/epoxide copolymerisation

Kember, M. R., Buchard, A. & Williams, C. K., 2011, In : Chemical Communications. 47, 1, p. 141-163 23 p.

Research output: Contribution to journalArticle

Open Access
File
polycarbonate
Epoxy Compounds
Carbon Monoxide
Polycarbonates
Copolymerization
6 Citations (Scopus)

Catalytic activity of choline modified Fe(III) montmorillonite

Wallis, P. J., Gates, W. P., Scott, J. L. & Patti, A. F., Aug 2011, In : Applied Clay Science. 53, 2, p. 336-340 5 p.

Research output: Contribution to journalArticle

Bentonite
Choline
montmorillonite
Cations
Catalyst activity
12 Citations (Scopus)
53 Downloads (Pure)

Determination of the Poisson ratio of (001) and (111) oriented thin films of In(2)O(3) by synchrotron-based x-ray diffraction

Zhang, K. H. L., Regoutz, A., Palgrave, R. G., Payne, D. J., Egdell, R. G., Walsh, A., Collins, S. P., Wermeille, D. & Cowley, R. A., 1 Dec 2011, In : Physical Review B. 84, 23, 233301.

Research output: Contribution to journalArticle

File
Poisson ratio
Synchrotrons
Lattice constants
lattice parameters
synchrotrons
6 Citations (Scopus)
72 Downloads (Pure)

Electrode processes at gas | salt | Pd nanoparticle | glassy carbon electrode contacts: salt effects on the oxidation of formic acid vapor and the oxidation of hydrogen

Xia, F., Dale, S. E. C., Webster, R. A., Pan, M., Mu, S. C., Tsang, S. C., Mitchels, J. M. & Marken, F., 2011, In : New Journal of Chemistry. 35, 9, p. 1855-1860 6 p.

Research output: Contribution to journalArticle

Open Access
File
formic acid
Formic acid
Glassy carbon
Palladium
Hydrogen
18 Citations (Scopus)
80 Downloads (Pure)

Electron and hole stability in GaN and ZnO

Walsh, A., Catlow, C. R. A., Miskufova, M. & Sokol, A. A., 24 Aug 2011, In : Journal of Physics-Condensed Matter. 23, 33, 334217.

Research output: Contribution to journalArticle

Open Access
File
thermodynamics
Electrons
ionization potentials
Thermodynamics
conduction electrons
11 Citations (Scopus)
72 Downloads (Pure)

Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide

Walsh, A., Sokol, A. A. & Catlow, C. R. A., 2011, In : Physical Review B. 83, 22, 224105.

Research output: Contribution to journalArticle

File
indium oxides
Indium
Free energy
Anions
Negative ions
1 Citation (Scopus)

Horning-crown diamine complexes and salts; proton transfer mediated by solid-state intermolecular hydrogen bonding

Luciawati, F., Higham, L. T., Strauss, C. & Scott, J. L., 2011, In : CrystEngComm. 13, 1, p. 167-176

Research output: Contribution to journalArticle

Proton transfer
Diamines
diamines
Hydrogen bonds
Salts
112 Citations (Scopus)

Mechanistic investigation and reaction kinetics of the low-pressure copolymerization of cyclohexene oxide and carbon dioxide catalyzed by a dizinc complex

Jutz, F., Buchard, A., Kember, M. R., Fredriksen, S. B. & Williams, C. K., 5 Oct 2011, In : Journal of the American Chemical Society. 133, 43, p. 17395-17405 11 p.

Research output: Contribution to journalArticle

Carbon Dioxide
Reaction kinetics
Copolymerization
Carbon dioxide
Molecular Weight
60 Citations (Scopus)
55 Downloads (Pure)

Nature of the band gap and origin of the conductivity of PbO(2) revealed by theory and experiment

Scanlon, D. O., Kehoe, A. B., Watson, G. W., Jones, M. O., David, W. I. F., Payne, D. J., Egdell, R. G., Edwards, P. P. & Walsh, A., 7 Dec 2011, In : Physical Review Letters. 107, 24, 246402.

Research output: Contribution to journalArticle

File
conductivity
oxygen
lead acid batteries
forbidden bands
Bryophytes
257 Citations (Scopus)
83 Downloads (Pure)

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

Walsh, A., Payne, D. J., Egdell, R. G. & Watson, G. W., 2011, In : Chemical Society Reviews. 40, 9, p. 4455-4463 9 p.

Research output: Contribution to journalArticle

File
Stereochemistry
Oxides
Transition metals
Metals
Jahn-Teller effect
39 Citations (Scopus)
50 Downloads (Pure)

Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations

Walsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A. & Woodley, S. M., 3 Jun 2011, In : Physical Review B. 83, 22, 220301.

Research output: Contribution to journalArticle

File
Strontium
Oxygen vacancies
strontium
Ions
oxygen
118 Citations (Scopus)
77 Downloads (Pure)

Structural diversity and electronic properties of Cu(2)SnX(3) (X = S, Se): A first-principles investigation

Zhai, Y. T., Chen, S. Y., Yang, J. H., Xiang, H. J., Gong, X. G., Walsh, A., Kang, J. & Wei, S. H., 15 Aug 2011, In : Physical Review B. 84, 7, 075213.

Research output: Contribution to journalArticle

File
Electronic properties
Anions
Cations
Energy gap
Negative ions