• 931 Citations
  • 18 h-Index
20082020

Research output per year

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Research Output

  • 931 Citations
  • 18 h-Index
  • 54 Article
  • 5 Conference contribution
  • 1 Chapter
  • 1 Review article
2020

Quantifying the Impact of Disorder on Li-Ion and Na-Ion Transport in Perovskite Titanate Solid Electrolytes for Solid-State Batteries

Symington, A., Purton, J. A., Statham, J., Molinari, M., Islam, M. S. & Parker, S. C., 10 Sep 2020, (Accepted/In press) In : Journal of Materials Chemistry A.

Research output: Contribution to journalArticle

Open Access

Self‐Assembled Anion‐Binding Cryptand for the Selective Liquid–Liquid Extraction of Phosphate Anions

Andrews, R., Begum, S., Clemett, C., Faulkner, R., Ginger, M., Harmer, J., Molinari, M., Parkes, G., Qureshi, Z. M. H., Rice, C., Ward, M., Williams, H. & Wilson, P., 2 Sep 2020, In : Angewandte Chemie. 6 p.

Research output: Contribution to journalArticle

Open Access

Solid State Chemistry: Computational Chemical Analysis for Materials Science

da Silva, E. L., Galmarini, S., Maurizi, L., dos Santos, M. J. C., Yang, T., Cooke, D. & Molinari, M., 2020, (Accepted/In press) Computational Techniques for Analytical Chemistry and Bioanalysis. Wilson, P. B. & Grootveld, M. (eds.). Royal Society of Chemistry, (Theoretical and Computational Chemistry Series).

Research output: Chapter in Book/Report/Conference proceedingChapter

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

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., 21 Apr 2020, In : Physical Chemistry Chemical Physics. 22, 15, p. 7728-7737 10 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2019

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
File
5 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
9 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
File

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

Open Access
File

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
File
1 Citation (Scopus)

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
File
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
19 Citations (Scopus)

Progress in low-field benchtop NMR spectroscopy in chemical and biochemical analysis

Grootveld, M., Percival, B., Gibson, M., Osman, Y., Edgar, M., Molinari, M., Mather, M. L., Casanova, F. & Wilson, P. B., 27 Aug 2019, In : Analytica Chimica Acta. 1067, p. 11-30 20 p.

Research output: Contribution to journalReview article

Open Access
File
22 Citations (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

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
2018

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
File

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
File
13 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
File
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)

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
28 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
8 Citations (Scopus)

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
2 Citations (Scopus)

Trivalent impurities promote oxygen vacancy segregation and increase oxygen transport at actinide oxide grain boundaries

Symington, A., Grant, J., Molinari, M. & Parker, S. C., 14 Sep 2018, Plutonium Futures - The Science 2018. p. 165-167 3 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2017

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)

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
File
14 Citations (Scopus)

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)

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)

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

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

Research output: Contribution to journalArticle

4 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)

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)

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

15 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

7 Citations (Scopus)
2015

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
25 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
27 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
19 Citations (Scopus)

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

18 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

15 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)

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

22 Citations (Scopus)
2014

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

21 Citations (Scopus)

Ab initio investigation of the uranium-oxygen system

Brincat, N. A., Parker, S. C., Molinari, M., Allen, G. C. & Storr, M. T., 2014, Plutonium Futures: The Science Conference 2014. American Nuclear Society, p. 133 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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

21 Citations (Scopus)

Raman spectroscopy as a forensic tool to distinguish between uranium minerals

Driscoll, R. J. P., Allen, G. C., Parker, S. C., Wolverson, D., Molinari, M., Khan, I. & Geeson, D., 2014, Plutonium Futures: The Science Conference 2014. American Nuclear Society, p. 173 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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

53 Citations (Scopus)

The structure and transport of H defects in UO2

Flitcroft, J. M., Parker, S. C., Storr, M. T. & Molinari, M., 2014, Plutonium Futures: The Science Conference 2014. American Nuclear Society, p. 149 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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

31 Citations (Scopus)
2013

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)