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2020

Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of Semiconductors

Skelton, J. M., Skelton, J. M., Gunn, D. S. D., Metz, S. & Parker, S. C., 9 Jun 2020, In : Journal of Chemical Theory and Computation. 16, 6, p. 3543-3557 15 p.

Research output: Contribution to journalArticle

Investigating surface properties and lithium diffusion in brookite-TiO2

Arrouvel, C. & Parker, S. C., 1 Jan 2020, In : Journal of the Brazilian Chemical Society. 31, 1, p. 51-65 15 p.

Research output: Contribution to journalArticle

Open Access
2019

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
9 Downloads (Pure)

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

McCluskey, A., Grant, R., Smith, A. J., Rawle, J. L., Barlow, D. J., Lawrence, M. J., Parker, S. C. & Edler, K. J., 3 Jul 2019, In : Journal of Physics Communications. 3, 7, p. 1-12 13 p., 075001.

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
2 Citations (Scopus)

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

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5 Citations (Scopus)
115 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.

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14 Downloads (Pure)

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)

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.

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4 Citations (Scopus)
29 Downloads (Pure)

Molecular simulation of hydrogen storage and transport in cellulose

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

Research output: Contribution to journalArticle

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

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
1 Citation (Scopus)
2018

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

13 Citations (Scopus)

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

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

Open Access
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3 Citations (Scopus)
8 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

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36 Citations (Scopus)
28 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

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3 Citations (Scopus)
43 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

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61 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
4 Citations (Scopus)
6 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
1 Citation (Scopus)
42 Downloads (Pure)
2017

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

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27 Citations (Scopus)
51 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

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7 Citations (Scopus)
299 Downloads (Pure)

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
14 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
52 Citations (Scopus)

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.

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5 Citations (Scopus)
96 Downloads (Pure)

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

9 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

28 Citations (Scopus)
2016

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

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4 Citations (Scopus)
122 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.

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70 Citations (Scopus)
143 Downloads (Pure)

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
9 Citations (Scopus)

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

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10 Citations (Scopus)
107 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

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3 Citations (Scopus)
125 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

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15 Citations (Scopus)
105 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

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7 Citations (Scopus)
326 Downloads (Pure)
2015

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

7 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

24 Citations (Scopus)

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
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27 Citations (Scopus)
141 Downloads (Pure)

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

20 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

15 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

18 Citations (Scopus)

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
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10 Citations (Scopus)
135 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
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9 Citations (Scopus)
150 Downloads (Pure)

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

9 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

15 Citations (Scopus)

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
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40 Citations (Scopus)
138 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
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7 Citations (Scopus)
108 Downloads (Pure)

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

7 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

13 Citations (Scopus)

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
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74 Citations (Scopus)
165 Downloads (Pure)

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

22 Citations (Scopus)