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Research Output

  • 52 Article
  • 5 Conference contribution
  • 1 Review article
Article

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

Brincat, N. A., 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

18 Citations (Scopus)

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., 29 Jan 2016, In : RSC Advances. 6, 19, p. 16066-16072 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

A Raman spectroscopic study of uranyl minerals from Cornwall, UK

Driscoll, R. J. P., Wolverson, D., Mitchels, J. M., Skelton, J. M., Parker, S. C., Molinari, M., Khan, I., Geeson, D. & Allen, G. C., 31 Oct 2014, In : RSC Advances. 4, 103, p. 59137-59149 13 p.

Research output: Contribution to journalArticle

19 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

Open Access
22 Citations (Scopus)

Atomistic modeling of the sorption free energy of dioxins at clay-water interfaces

Shapley, T. V., Molinari, M., Zhu, R. & Parker, S. C., 27 Nov 2013, In : Journal of Physical Chemistry C. 117, 47, p. 24975-24984 10 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Atomistic modelling of adsorption and segregation at inorganic solid interfaces

Allen, J. P., Gren, W., Molinari, M., Arrouvel, C., Maglia, F. & Parker, S. C., 1 Jun 2009, In : Molecular Simulation. 35, 7, p. 584-608 25 p.

Research output: Contribution to journalArticle

18 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
9 Citations (Scopus)

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, J., 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
7 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., Feb 2018, In : Applied Clay Science. 152, p. 73-82 10 p.

Research output: Contribution to journalArticle

Open Access
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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., Sakthivel, T. S., Seal, S. & Parker, S. C., 18 Mar 2019, In : ACS Applied Bio Materials. 2, 3, p. 1098-1106 9 p.

Research output: Contribution to journalArticle

Open Access
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3 Citations (Scopus)

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

Brincat, N. A., Molinari, M., Parker, S. C., Allen, G. C. & Storr, M. T., Jan 2015, In : Journal of Nuclear Materials. 456, p. 329-333 5 p.

Research output: Contribution to journalArticle

Open Access
24 Citations (Scopus)

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

Azough, F., Jackson, S. S., Ekren, D., Freer, R., Molinari, M., Yeandel, S. R., Panchmatia, P., Parker, S. C., Maldonado, D. H., Kepaptsoglou, D. & 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
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11 Citations (Scopus)

Controlling the {111}/{110} Surface Ratio of Cuboidal Ceria Nanoparticles

Castanet, U., Feral-Martin, C., Demourgues, A., Neal, R., Sayle, D., Caddeo, F., Flitcroft, J., Caygill, R., Pointon, B., Molinari, M. & Majimel, J., 27 Mar 2019, In : ACS applied materials & interfaces. 11, 12, p. 11384-11390 7 p.

Research output: Contribution to journalArticle

Open Access
File
5 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., 30 Oct 2015, In : Journal of Materials Chemistry C. 3, 47, p. 12245-12259 15 p.

Research output: Contribution to journalArticle

Open Access
17 Citations (Scopus)

Defect chemistry and dielectric properties of Yb3+: CaTi O3 perovskite

Bassoli, M., Buscaglia, M. T., Bottino, C., Buscaglia, V., Molinari, M., Maglia, F., Parravicini, G. & Dapiaggi, M., 1 Jan 2008, In : Journal of Applied Physics. 103, 1, 014104.

Research output: Contribution to journalArticle

17 Citations (Scopus)

Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries

Symington, A. R., Molinari, M., Brincat, N. A., Williams, N. R. & Parker, S. C., 8 Jul 2019, In : Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 377, 2152, 16 p., 20190026.

Research output: Contribution to journalArticle

Open Access
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Density functional theory calculations of defective UO2 at U3O7 stoichiometry

Brincat, N. A., 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

17 Citations (Scopus)

Droplet Misalignment Limit for Inkjet Printing into Cavities on Textured Surfaces

Jackson, F. F., Kubiak, K. J., Wilson, M. C. T., Molinari, M. & Stetsyuk, V., 23 Jul 2019, In : Langmuir. 35, 29, p. 9564-9571 8 p.

Research output: Contribution to journalArticle

Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles

Sayle, T. X. T., Molinari, M., Das, S., Bhatta, U. M., Möbus, G., Parker, S. C., Seal, S. & Sayle, D. C., 5 Jul 2013, In : Nanoscale. 5, 13, p. 6063-6073 11 p.

Research output: Contribution to journalArticle

35 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., 1 Jun 2015, In : Journal of Electronic Materials. 44, 6, p. 1803-1808 6 p.

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., 17 Sep 2015, In : Chemical Communications. 51, 90, p. 16209-16212 4 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO 2+x

Flitcroft, J., Symington, A., Molinari, M., Brincat, N. A., Williams, N. R. & Parker, S. C., 2019, In : Inorganic Chemistry. 58, 6, p. 3774-3779 6 p.

Research output: Contribution to journalArticle

Open Access
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In-situ observation of radiation physics and chemistry of nanostructured cerium oxide in water

Asghar, M. S. A., Inkson, B., Seal, S., Molinari, M., Sayle, D. & Möbus, G., 1 Jan 2019, In : Materials Research Express. 6, 1, 015032.

Research output: Contribution to journalArticle

Open Access
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2 Citations (Scopus)

Low-field, benchtop NMR spectroscopy as a potential tool for point-of-care diagnostics of metabolic conditions: Validation, protocols and computational models

Percival, B. C., Grootveld, M., Gibson, M., Osman, Y., Molinari, M., Jafari, F., Sahota, T., Martin, M., Casanova, F., Mather, M. L., Edgar, M., Masania, J. & Wilson, P. B., 2019, In : High-Throughput. 8, 1, 33 p., 2.

Research output: Contribution to journalArticle

Open Access
10 Citations (Scopus)

Mechanical properties of ceria nanorods and nanochains; The effect of dislocations, grain-boundaries and oriented attachment

Sayle, T. X. T., Inkson, B. J., Karakoti, A., Kumar, A., Molinari, M., Möbus, G., Parker, S. C., Seal, S. & Sayle, D. C., 1 Apr 2011, In : Nanoscale. 3, 4, p. 1823-1837 15 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Modeling the interaction of nanoparticles with mineral surfaces: Adsorbed C60 on pyrophyllite

Zhu, R., Molinari, M., Shapley, T. V. & Parker, S. C., 1 Aug 2013, In : Journal of Physical Chemistry A. 117, 30, p. 6602-6611 10 p.

Research output: Contribution to journalArticle

9 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., 21 May 2015, In : RSC Advances. 5, 58, p. 47022-47030 9 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Morphology and Crystal Planes Effects on Supercapacitance of CeO2 Nanostructures: Electrochemical and Molecular Dynamics Studies

Jeyaranjan, A., Sakthivel, T. S., Molinari, M., Sayle, D. C. & Seal, S., Oct 2018, In : Particle and Particle Systems Characterization. 35, 10, 9 p., 1800176 .

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)

Morphology and surface analysis of pure and doped cuboidal ceria nanoparticles

Bhatta, U. M., Reid, D., Sakthivel, T., Sayle, T. X. T., Sayle, D., Molinari, M., Parker, S. C., Ross, I. M., Seal, S. & Möbus, G., 21 Nov 2013, In : Journal of Physical Chemistry C. 117, 46, p. 24561-24569 9 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Nanostructuring perovskite oxides: The impact of SrTiO3 nanocube 3D self-assembly on thermal conductivity

Yeandel, S. R., Molinari, M. & Parker, S. C., 28 Nov 2016, In : RSC Advances. 6, 115, p. 114069-114077 9 p.

Research output: Contribution to journalArticle

Open Access
10 Citations (Scopus)

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Kepaptsoglou, D., Baran, J. D., 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
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3 Citations (Scopus)

Protecting ceria nanocatalysts-The role of sacrificial barriers

Morgan, L. M., Molinari, M., Corrias, A. & Sayle, D. C., 26 Sep 2018, In : ACS Applied Materials and Interfaces. 10, 38, p. 32510-32515 6 p.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

Quantification of the adsorption of benzoates on poly(dimethylsiloxane) membrane

Waters, L., Jesney, H., Molinari, M. & Shahzad, Y., 1 Sep 2019, In : European Polymer Journal. 118, p. 286-289 4 p.

Research output: Contribution to journalArticle

Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides

Baran, J. D., Kepaptsoglou, D., Molinari, M., Kulwongwit, N., Azough, F., Freer, R., Ramasse, Q. M. & Parker, S. C., 25 Oct 2016, In : Chemistry of Materials. 28, 20, p. 7470-7478 9 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Simulation of the adsorption and transport of CO2 on faujasite surfaces

Crabtree, J. C., Molinari, M., Parker, S. C. & Purton, J. A., 4 Nov 2013, In : Journal of Physical Chemistry C. 117, 42, p. 21778-21787 10 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Sorptive characteristics of organomontmorillonite toward organic compounds: A combined LFERs and molecular dynamics simulation study

Zhu, R., Chen, W., Shapley, T. V., Molinari, M., Ge, F. & Parker, S. C., 1 Aug 2011, In : Environmental Science and Technology. 45, 15, p. 6504-6510 7 p.

Research output: Contribution to journalArticle

41 Citations (Scopus)

Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2

Sayle, T. X. T., Cantoni, M., Bhatta, U. M., Parker, S. C., Hall, S. R., Möbus, G., Molinari, M., Reid, D., Seal, S. & Sayle, D. C., 22 May 2012, In : Chemistry of Materials. 24, 10, p. 1811-1821 11 p.

Research output: Contribution to journalArticle

58 Citations (Scopus)

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

Symington, A., Molinari, M., Moxon, S., Flitcroft, J., Sayle, D. C. & Parker, S. C., 13 Feb 2020, In : Journal of Physical Chemistry C. 124, 6, p. 3577-3588 12 p.

Research output: Contribution to journalArticle

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

Baran, J. D., Eames, C., Takahashi, K., Molinari, M., Islam, M. S. & Parker, S. C., 12 Sep 2017, In : Chemistry of Materials. 29, 17, p. 7364-7370 7 p.

Research output: Contribution to journalArticle

Open Access
5 Citations (Scopus)

Structural, electronic and thermoelectric behaviour of CaMnO3 and CaMnO(3-δ)

Molinari, M., Tompsett, D. A., Parker, S. C., Azough, F. & Freer, R., 14 Sep 2014, In : Journal of Materials Chemistry A. 2, 34, p. 14109-14117 9 p.

Research output: Contribution to journalArticle

51 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., 5 Apr 2017, In : Inorganic Chemistry. 56, 8, p. 4468-4473 6 p.

Research output: Contribution to journalArticle

Open Access
9 Citations (Scopus)

Synergistic adsorption of Cd(II) with sulfate/phosphate on ferrihydrite: An in situ ATR-FTIR/2D-COS study

Liu, J., Zhu, R., Liang, X., Ma, L., Lin, X., Zhu, J., He, H., Parker, S. C. & Molinari, M., 20 Jan 2018, In : Chemical Geology. 477, p. 12-21 10 p.

Research output: Contribution to journalArticle

Open Access
File
20 Citations (Scopus)

The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide

Flitcroft, J. M., Molinari, M., Brincat, N. A., Williams, N. R., Storr, M. T., Allen, G. C. & Parker, S. C., 4 Jun 2018, In : Journal of Materials Chemistry A. 6, 24, p. 11362-11369 8 p.

Research output: Contribution to journalArticle

Open Access
5 Citations (Scopus)

The Energetics of Carbonated PuO2 Surfaces Affects Nanoparticle Morphology: A DFT+U Study

Moxon, S., Symington, A. R., Tse, J., Dawson, J., Flitcroft, J., Parker, S. C., Cooke, D., Harker, R. M. & Molinari, M., 11 Mar 2020, In : Physical Chemistry Chemical Physics.

Research output: Contribution to journalArticle

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

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

Research output: Contribution to journalArticle

Open Access
File
1 Citation (Scopus)

The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

Symington, A., Molinari, M., Statham, J., Wu, J. & Parker, S. C., 20 Sep 2019, In : Journal of Physics: Energy. 1, 4, 15 p.

Research output: Contribution to journalArticle

Open Access
File

Toward modeling clay mineral nanoparticles: The edge surfaces of pyrophyllite and their interaction with water

Martins, D. M. S., Molinari, M., Goncalves, M. A., Mirão, J. P. & Parker, S. C., 26 Nov 2014, In : Journal of Physical Chemistry C. 118, 47, p. 27308-27317 10 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

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

6 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., 27 Aug 2015, In : Journal of Physical Chemistry C. 119, 38, p. 21818-21827 10 p.

Research output: Contribution to journalArticle

21 Citations (Scopus)