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Research Output 2005 2019

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2019
9 Downloads (Pure)

An introduction to classical molecular dynamics simulation for experimental scattering users

Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In : Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.

Research output: Contribution to journalArticle

Open Access

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

Mccluskey, A., Grant, R., Smith, A., Rawle, J., Barlow, D., Lawrence, J., Parker, S. & Edler, K., 3 Jul 2019, In : Journal of Physics Communications. 3, 7, p. 1-12 13 p.

Research output: Contribution to journalArticle

Open Access

Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers

McCluskey, A., Sanchez Fernandez, A., Edler, K., Parker, S., Jackson, A. J., Campbell, R. A. & Arnold, T., 21 Mar 2019, In : Physical Chemistry Chemical Physics . 21, 11, p. 6133-6141 9 p.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)
72 Downloads (Pure)

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity

Molinari, M., Symington, A., Sayle, D. C., Sakthivel, T., Seal, S. & Parker, S., 18 Mar 2019, In : ACS Applied Biomaterials. 2, 3, p. 1098-1106 9 p.

Research output: Contribution to journalArticle

Open Access
File
1 Downloads (Pure)

Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries

Symington, A. R., Molinari, M., Brincat, N. A., Williams, N. R. & Parker, S. C., 31 Aug 2019, In : Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 377, 2152, p. 1-16 16 p., 20190026.

Research output: Contribution to journalArticle

Open Access
File
2 Citations (Scopus)

DL_MONTE: a multipurpose code for Monte Carlo simulation

Brukhno, A. V., Grant, J., Underwood, T. L., Stratford, K., Parker, S. C., Purton, J. A. & Wilding, N. B., 1 Feb 2019, In : Molecular Simulation.

Research output: Contribution to journalArticle

Open Access
2 Citations (Scopus)
21 Downloads (Pure)

Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour

Raithby, P., Jones, C., Skelton, J., Parker, S., Walsh, A., Wilson, C. & Thomas, L., 14 Mar 2019, In : CrystEngComm. 21, 10, p. 1626-1634 9 p.

Research output: Contribution to journalArticle

Open Access
File

Molecular simulation of hydrogen storage and transport in cellulose

Stalker, M., Grant, R., Yong, C. W., Ohene-Yeboah, L., Mays, T. & Parker, S., 27 Mar 2019, In : Molecular Simulation. p. 1-10 10 p.

Research output: Contribution to journalArticle

Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n(S 1- xSe x) m Solid Solutions for Energy Applications

gunn, D. S. D., Skelton, J. M., Burton, L. A., Metz, S. & Parker, S., 28 May 2019, In : Chemistry of Materials. 31, 10, p. 3672-3685 14 p.

Research output: Contribution to journalArticle

Open Access
2018
4 Citations (Scopus)

An atomistic building block description of C-S-H - Towards a realistic C-S-H model

Kunhi Mohamed, A., Parker, S. C., Bowen, P. & Galmarini, S., 1 May 2018, In : Cement and Concrete Research. 107, p. 221-235 15 p.

Research output: Contribution to journalArticle

Silicic Acid
Calcium silicate
Hydrates
Cements
Defect structures

Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illite

Martins, D. M. S., Mirão, J. P., Göttlicher, J., Molinari, M., Steininger, R., Parker, S. C. & Gonçalves, M. A., 1 Feb 2018, In : Applied Clay Science. 152, p. 73-82 10 p.

Research output: Contribution to journalArticle

illite
Copper
copper
adsorption
Adsorption
2 Citations (Scopus)

Contrasting Transient Photocurrent Characteristics for Thin Films of Vacuum-Doped “Grey” TiO2 and “Grey” Nb2O5

Araújo, M. A., Gromboni, M. F., Marken, F., Parker, S., Peter, L., Turner, J., Aspinall, H. C., Black, K. & Mascaro, L., 5 Dec 2018, In : Applied Catalysis B: Environmental. 237, p. 339-352 14 p.

Research output: Contribution to journalArticle

Oxygen vacancies
Photocurrents
Vacuum
Thin films
Spray pyrolysis
17 Citations (Scopus)
10 Downloads (Pure)

Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte

Canepa, P., Dawson, J. A., Sai Gautam, G., Statham, J. M., Parker, S. C. & Islam, M. S., 8 May 2018, In : Chemistry of Materials. 30, 9, p. 3019-3027 9 p.

Research output: Contribution to journalArticle

Open Access
File
Solid electrolytes
Lithium
Energy storage
Solid state devices
Curbs
3 Citations (Scopus)
23 Downloads (Pure)

Prospects for Engineering Thermoelectric Properties in La 1/3NbO 3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Kepaptsoglou, D., Baran, J., Azough, F., Ekren, D., Srivastava, D., Molinari, M., Parker, S. C., Ramasse, Q. M. & Freer, R., 2 Jan 2018, In : Inorganic Chemistry. 57, 1, p. 45-55 11 p.

Research output: Contribution to journalArticle

Open Access
File
thermal conductivity
engineering
ceramics
Seebeck effect
Thermal conductivity
47 Downloads (Pure)

pylj: A teaching tool for classical simulation

Mccluskey, A. R., Morgan, B. J., Edler, K. J. & Parker, S. C., 16 Jul 2018, In : The Journal of Open Source Education. 1, 2, 19.

Research output: Contribution to journalArticle

Open Access
File
3 Citations (Scopus)
6 Downloads (Pure)

The Critical Role of Hydrogen on the Stability of Oxy-Hydroxyl Defect Clusters in Uranium Oxide

Flitcroft, J., Molinari, M., Brincat, N., Williams, N., Storr, M. T., Allen, G. C. & Parker, S., 28 Jun 2018, In : Journal of Materials Chemistry A. 6, 24, p. 11362-11369 8 p.

Research output: Contribution to journalArticle

Open Access
Hydroxyl Radical
Uranium
Hydrogen
Defects
Oxides
1 Citation (Scopus)
42 Downloads (Pure)

The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study

Yeandel, S., Molinari, M. & Parker, S., 21 Aug 2018, In : Nanoscale. 10, 31, p. 15010-15022 13 p.

Research output: Contribution to journalArticle

Open Access
Perovskite
Nanostructures
Thermal conductivity
Grain boundaries
Thermoelectric power
2017
13 Citations (Scopus)
29 Downloads (Pure)

A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer based chemical sensor

Bryant, M., Skelton, J., Hatcher, L., Stubbs, C., Madrid, E., R. Pallipurath, A., Thomas, L., Woodall, C., Christensen, J., Fuertes, S., Robinson, T., Beavers, C. M., Teat, S. J., Warren, M. R., Pradaux-Caggiano, F., Walsh, A., Marken, F., Carbery, D., Parker, S., Mckeown, N. B. & 3 others, Malpass-evans, R., Carta, M. & Raithby, P., 27 Nov 2017, In : Nature Communications. 8, p. 1-9 9 p., 1800.

Research output: Contribution to journalArticle

Open Access
File
Chemical sensors
Methanol
Volatile Organic Compounds
methyl alcohol
volatile organic compounds
7 Citations (Scopus)
189 Downloads (Pure)

Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study

Pesce, G. L., Fletcher, I. W., Grant, R., Molinari, M., Parker, S. C. & Ball, R. J., 1 Mar 2017, In : Crystal Growth and Design. 17, 3, p. 1036-1044 9 p.

Research output: Contribution to journalArticle

Open Access
File
Carbonation
Secondary ion mass spectrometry
secondary ion mass spectrometry
Density functional theory
density functional theory
9 Citations (Scopus)

Concurrent la and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence

Azough, F., Jackson, S. S., Ekren, D., Freer, R., Molinari, M., Yeandel, S. R., Panchmatia, P. M., Parker, S. C., Maldonado, D. H., Kepaptsoglou, D. M. & Ramasse, Q. M., 6 Dec 2017, In : ACS Applied Materials and Interfaces. 9, 48, p. 41988-42000 13 p.

Research output: Contribution to journalArticle

Open Access
Vacancies
Doping (additives)
Thermal conductivity
Substitution reactions
Chemical analysis
30 Citations (Scopus)

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport

Skelton, J. M., Burton, L. A., Jackson, A., Oba, F., Parker, S. C. & Walsh, A., 21 May 2017, In : Physical Chemistry Chemical Physics . 19, 19, p. 12452-12465 14 p.

Research output: Contribution to journalArticle

Open Access
Lattice vibrations
Vibrational spectra
Linewidth
vibrational spectra
sulfides
4 Citations (Scopus)
50 Downloads (Pure)

Structural, Electronic and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces

Baran, J., Eames, C., Takahashi, K., Molinari, M., Islam, M. & Parker, S. C., 14 Nov 2017, In : Chemistry of Materials. 29, 17, p. 7364–7370 7 p.

Research output: Contribution to journalArticle

Open Access
File
Nanoribbons
Carbon Nanotubes
Graphite
Electronic properties
Transport properties
7 Citations (Scopus)

Structure and properties of some layered U2O5 phases: a density functional theory study

Molinari, M., Brincat, N. A., Allen, G. C. & Parker, S. C., 17 Apr 2017, In : Inorganic Chemistry. 56, 8, p. 4468-4473 6 p.

Research output: Contribution to journalArticle

Fluorspar
fluorite
Density functional theory
Actinoid Series Elements
Ions
18 Citations (Scopus)

Water adsorption on AnO2 {111}, {110}, and {100} surfaces (An = U and Pu): A density functional theory + U study

Tegner, B. E., Molinari, M., Kerridge, A., Parker, S. C. & Kaltsoyannis, N., 26 Jan 2017, In : Journal of Physical Chemistry C. 121, 3, p. 1675-1682 8 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Adsorption
adsorption
Water
2016
4 Citations (Scopus)
61 Downloads (Pure)

An experimental and computational study to resolve the composition of dolomitic lime

Grant, J., Pesce, G. L., Ball, R. J., Molinari, M. & Parker, S. C., 2016, In : RSC Advances. 6, 19, p. 16066-16072 7 p.

Research output: Contribution to journalArticle

Open Access
File
Lime
Construction industry
Mortar
Chemical analysis
Binders
54 Citations (Scopus)
84 Downloads (Pure)

Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

Skelton, J., Burton, L., Parker, S., Walsh, A., Kim, C., Soon, A., Buckeridge, J., Sokol, A. A., Catlow, C. R. A., Togo, A. & Tanaka, I., 10 Aug 2016, In : Physical Review Letters. 117, 075502.

Research output: Contribution to journalArticle

Open Access
File
thermoelectric materials
interactions
softening
damping
insulators
9 Citations (Scopus)

Ba6−3xNd8+2xTi18O54 tungsten bronze: a new high-temperature n-type oxide thermoelectric

Azough, F., Freer, R., Yeandel, S. R., Baran, J. D., Molinari, M., Parker, S. C., Guilmeau, E., Kepaptsoglou, D., Ramasse, Q., Knox, A., Gregory, D., Paul, D., Paul, M., Montecucco, A., Siviter, J., Mullen, P., Li, W., Han, G., Man, E. A., Baig, H. & 4 others, Mallick, T., Sellami, N., Min, G. & Sweet, T., Mar 2016, In : Journal of Electronic Materials. 45, 3, p. 1894-1899 6 p.

Research output: Contribution to journalArticle

Open Access
Tungsten
Bronze
bronzes
Oxides
Thermal conductivity
9 Citations (Scopus)
63 Downloads (Pure)

Nanostructuring perovskite oxides: the impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity

Yeandel, S. R., Molinari, M. & Parker, S. C., 2016, In : RSC Advances. 6, 115, p. 114069-114077

Research output: Contribution to journalArticle

Open Access
File
Perovskite
Self assembly
Oxides
Thermal conductivity
Lattice vibrations
2 Citations (Scopus)
72 Downloads (Pure)

Observation of a re-entrant phase transition in the molecular complex tris­(μ2-3,5-diiso­propyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressure

Raithby, P., Woodall, C., Christensen, J., Skelton, J., Hatcher, L., Parlett, A., Walsh, A., Parker, S., Beavers, C. M., Teat, S., Intissar, M., Reber, C. & Allan, D. R., 1 Sep 2016, In : IUCrJ. 3, 5, p. 367 376 p.

Research output: Contribution to journalArticle

Open Access
File
Phase Transition
Phase transitions
Observation
Pressure
Phase behavior
12 Citations (Scopus)
62 Downloads (Pure)

The role of structure and defect chemistry in high-performance thermoelectric bismuth strontium cobalt oxides

Baran, J. D., Kepaptsoglou, D. M., Molinari, M., Kulwongwit, N., Azough, F., Freer, R., Ramasse, Q. M. & Parker, S. C., 26 Sep 2016, In : Chemistry of Materials. 28, 20, p. 7470-7478

Research output: Contribution to journalArticle

Open Access
File
Bismuth
Strontium
Electronic properties
Cobalt
Salts
6 Citations (Scopus)
187 Downloads (Pure)

Tungsten bronze barium neodymium titanate (Ba6-3nNd8+2nTi18O54) an intrinsic nanostructured material and its defect distribution

Azough, F., Cernik, R. J., Schaffer, B., Kepaptsoglou, D., Ramasse, Q. M., Bigatti, M., Ali, A., MacLaren, I., Barthel, J., Molinari, M., Baran, J. D., Parker, S. C. & Freer, R., 18 Apr 2016, In : Inorganic Chemistry. 55, 7, p. 3338-3350 13 p.

Research output: Contribution to journalArticle

Open Access
File
Neodymium
Tungsten
Bronze
bronzes
neodymium
2015
7 Citations (Scopus)

A giant reconstruction of α-quartz (0001) interpreted as three domains of nano dauphine twins

Eder, S. D., Fladischer, K., Yeandel, S. R., Lelarge, A., Parker, S. C., Søndergård, E. & Holst, B., 8 Oct 2015, In : Scientific Reports. 5, 14545.

Research output: Contribution to journalArticle

quartz
silicon dioxide
ribbons
helium atoms
atomic force microscopy
18 Citations (Scopus)

Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2

Williams, N. R., Molinari, M., Parker, S. C. & Storr, M. T., Mar 2015, In : Journal of Nuclear Materials. 458, p. 45-55 11 p.

Research output: Contribution to journalArticle

Transport properties
Grain boundaries
grain boundaries
transport properties
Oxygen
23 Citations (Scopus)
91 Downloads (Pure)

Computer simulation of defect clusters in UO2 and their dependence on composition

Brincat, N., Molinari, M., Parker, S. C., Allen, G. C. & Storr, M. T., 1 Jan 2015, In : Journal of Nuclear Materials. 456, p. 329-333

Research output: Contribution to journalArticle

Open Access
File
16 Citations (Scopus)

Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: a combined experimental and computational study

Srivastava, D., Azough, F., Freer, R., Combe, E., Funahashi, R., Kepaptsoglou, D. M., Ramasse, Q. M., Molinari, M., Yeandel, S. R., Baran, J. D. & Parker, S. C., 21 Dec 2015, In : Journal of Materials Chemistry C. 3, 47, p. 12245-12259 15 p.

Research output: Contribution to journalArticle

Crystal structure
Doping (additives)
Perovskite
Thermal conductivity
Substitution reactions
14 Citations (Scopus)

Density functional theory calculations of defective UO2 at U3O7 stoichiometry

Brincat, N., Molinari, M., Allen, G. C., Storr, M. T. & Parker, S. C., 1 Dec 2015, In : Journal of Nuclear Materials. 467, Part 2, p. 724-729 6 p.

Research output: Contribution to journalArticle

Stoichiometry
Density functional theory
stoichiometry
density functional theory
Oxidation
14 Citations (Scopus)

Density functional theory investigation of the layered uranium oxides U3O8 and U2O5

Brincat, N. A., Parker, S. C., Molinari, M., Allen, G. C. & Storr, M. T., 28 Jan 2015, In : Dalton Transactions. 44, 6, p. 2613-2622 10 p.

Research output: Contribution to journalArticle

Density functional theory
Ions
Uranium
Nuclear fuels
Elastic constants
10 Citations (Scopus)
84 Downloads (Pure)

Electronic excitations in molecular solids: bridging theory and experiment

Skelton, J. M., Da Silva, E. L., Crespo-Otero, R., Hatcher, L. E., Raithby, P. R., Parker, S. C. & Walsh, A., 1 Apr 2015, In : Faraday Discussions. 177, p. 181-202 21 p.

Research output: Contribution to journalArticle

Open Access
File
Molecular crystals
electronics
excitation
Experiments
Computational chemistry
8 Citations (Scopus)
86 Downloads (Pure)

Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

Skelton, J. M., Crespo-Otero, R., Hatcher, L. E., Parker, S. C., Raithby, P. R. & Walsh, A., 14 Jan 2015, In : CrystEngComm. 17, 2, p. 383-394 12 p.

Research output: Contribution to journalArticle

Open Access
File
Photochemical reactions
Isomerization
linkages
Isomers
photochemical reactions
9 Citations (Scopus)

High-temperature thermoelectric properties of (1 − x) SrTiO3 − (x) La1/3NbO3 ceramic solid solution

Srivastava, D., Azough, F., Molinari, M., Parker, S. C. & Freer, R., Jun 2015, In : Journal of Electronic Materials. 44, 6, p. 1803-1808

Research output: Contribution to journalArticle

Solid solutions
solid solutions
ceramics
thermoelectric materials
Defect structures
10 Citations (Scopus)

Hydride ion formation in stoichiometric UO2

Flitcroft, J. M., Molinari, M., Brincat, N. A., Storr, M. T. & Parker, S. C., 2015, In : Chemical Communications. 51, 90, p. 16209-16212 4 p.

Research output: Contribution to journalArticle

Hydrides
Hydrogen
Ions
Hydroxyl Radical
Discrete Fourier transforms
30 Citations (Scopus)
88 Downloads (Pure)

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

Skelton, J. M., Tiana, D., Parker, S. C., Togo, A., Tanaka, I. & Walsh, A., 14 Aug 2015, In : Journal of Chemical Physics. 143, 6, p. 1 - 14 14 p., 064710.

Research output: Contribution to journalArticle

Open Access
File
Lattice vibrations
functionals
harmonics
Chalcogenides
chalcogenides
7 Citations (Scopus)
59 Downloads (Pure)

Interfacial electron shuttling processes across Kolliphor®EL monolayer grafted electrodes

Nekoueian, K., Hotchen, C. E., Amiri, M., Sillanpää, M., Nelson, G. W., Foord, J. S., Holdway, P., Buchard, A., Parker, S. C. & Marken, F., 22 Jul 2015, In : ACS Applied Materials and Interfaces. 7, 28, p. 15458-15465

Research output: Contribution to journalArticle

Open Access
File
Monolayers
Electrodes
Electrons
Derivatives
Molecules
5 Citations (Scopus)

Lithium migration at low concentration in TiO2 polymorphs

Arrouvel, C., Peixoto, T. C., Valerio, M. E. G. & Parker, S. C., 15 Nov 2015, In : Computational and Theoretical Chemistry. 1072, p. 43-51

Research output: Contribution to journalArticle

12 Citations (Scopus)

Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays

Zhou, Q., Zhu, R., Parker, S. C., Zhu, J., He, H. & Molinari, M., 2015, In : RSC Advances. 5, 58, p. 47022-47030 9 p.

Research output: Contribution to journalArticle

Organoclay
Surface-Active Agents
Sorption
Surface active agents
Impurities
60 Citations (Scopus)
85 Downloads (Pure)

Phase stability and transformations in the halide perovskite CsSnI3

Da Silva, E. L., Skelton, J. M., Parker, S. C. & Walsh, A., 17 Apr 2015, In : Physical Review B. 91, 14, 144107.

Research output: Contribution to journalArticle

Open Access
File
Phase stability
Perovskite
halides
phase transformations
Phase transitions
17 Citations (Scopus)

Tuning thermoelectric properties of misfit layered cobaltites by chemically induced strain

Baran, J. D., Molinari, M., Kulwongwit, N., Azough, F., Freer, R., Kepaptsoglou, D., Ramasse, Q. M. & Parker, S. C., 25 Nov 2015, In : Journal of Physical Chemistry C. 119, 38, p. 21818-21827 10 p.

Research output: Contribution to journalArticle

Cations
Tuning
Positive ions
tuning
cations
2014
16 Citations (Scopus)

Ab initio investigation of the UO3 polymorphs: Structural properties and thermodynamic stability

Brincat, N., Parker, S. C., Molinari, M., Allen, G. C. & Storr, M. T., 1 Dec 2014, In : Inorganic Chemistry. 53, 23, p. 12253-12264 12 p.

Research output: Contribution to journalArticle

Polymorphism
Structural properties
Thermodynamic stability
bulk modulus
thermodynamics
18 Citations (Scopus)
166 Downloads (Pure)

A Raman spectroscopic study of uranyl minerals from Cornwall, UK

Driscoll, R., Wolverson, D., Mitchels, J. M., Skelton, J., Parker, S., Molinari, M., Khan, I., Geeson, D. & Allen, G. C., 2014, In : RSC Advances. 4, 103, p. 59137–59149

Research output: Contribution to journalArticle

File
Minerals
Arsenate minerals
Raman scattering
Geology
Stretching
2 Citations (Scopus)

Mechanical properties of mesoporous ceria nanoarchitectures

Sayle, T. X. T., Inkson, B. J., Möbus, G., Parker, S. C., Seal, S. & Sayle, D. C., 7 Dec 2014, In : Physical Chemistry Chemical Physics . 16, 45, p. 24899-24912 14 p.

Research output: Contribution to journalArticle

Cerium compounds
mechanical properties
Mechanical properties
Ceramics
Molecular Dynamics Simulation