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Research Output 2008 2020

  • 51 Article
  • 5 Conference contribution
  • 1 Review article
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Article
2020

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

cerium oxides
Cerium
surface water
Surface waters
Nanoparticles
2019
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., 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
Computer-Aided Design
Electrolytes
Computer aided design
Enzymes
Poisoning
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

Cerium compounds
Nanoparticles
Molecular dynamics
High resolution transmission electron microscopy
Hydrothermal synthesis

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
Fluorspar
Grain Boundary
fluorite
Segregation
Oxygen

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

printing
misalignment
Printing
cavities
wettability

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

Fluorspar
fluorite
Hydrogen
Oxygen
oxygen
2 Citations (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
Cerium compounds
Cerium
Dissolution
Physics
Radiation
9 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
Point-of-Care Systems
Nuclear magnetic resonance spectroscopy
Magnetic Resonance Spectroscopy
Nuclear magnetic resonance
Magnetic resonance spectrometers

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

Benzoates
Polydimethylsiloxane
membranes
Membranes
Adsorption

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
grain boundaries
oxygen
gadolinium
cerium
dioxides
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
illite
Copper
copper
adsorption
Adsorption
9 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
File
Molecular dynamics
Nanostructures
molecular dynamics
Crystals
Capacitance
3 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
thermal conductivity
engineering
ceramics
Seebeck effect
Thermal conductivity
1 Citation (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
Cerium compounds
Plastic deformation
Functional materials
Structural integrity
Carbon Monoxide
19 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
ferrihydrite
FTIR spectroscopy
Sulfates
reflectance
Phosphates
4 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
Hydroxyl Radical
Uranium
Hydrogen
Defects
Oxides
1 Citation (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
Perovskite
Nanostructures
Thermal conductivity
Grain boundaries
Thermoelectric power
2017
7 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
Carbonation
Secondary ion mass spectrometry
secondary ion mass spectrometry
Density functional theory
density functional theory
11 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
Vacancies
Doping (additives)
Thermal conductivity
Substitution reactions
strontium titanium oxide
5 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
Nanoribbons
Carbon Nanotubes
Graphite
Electronic properties
Transport properties
9 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
Fluorspar
fluorite
Density functional theory
Actinoid Series Elements
Ions
21 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
Density functional theory
density functional theory
Adsorption
adsorption
Water
2016
4 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

Lime
Construction industry
Mortar
Chemical analysis
Binders
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
10 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
Perovskite
Self assembly
Oxides
Thermal conductivity
Lattice vibrations
13 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

Bismuth
Strontium
Electronic properties
Cobalt
Salts
6 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

Neodymium
Tungsten
Bronze
bronzes
neodymium
2015
20 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
Transport properties
Grain boundaries
grain boundaries
transport properties
Oxygen
24 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
computerized simulation
Defects
defects
Computer simulation
Chemical analysis
17 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
Crystal structure
Doping (additives)
Perovskite
Thermal conductivity
Substitution reactions
14 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

Stoichiometry
Density functional theory
stoichiometry
density functional theory
Oxidation
17 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 oxide
uranium octoxide
Uranium
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., 1 Jun 2015, In : Journal of Electronic Materials. 44, 6, p. 1803-1808 6 p.

Research output: Contribution to journalArticle

Solid solutions
solid solutions
ceramics
thermoelectric materials
Defect structures
12 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

Hydrides
Hydrogen
Ions
Hydroxyl Radical
Discrete Fourier transforms
13 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

Organoclay
Surface-Active Agents
Sorption
Surface active agents
Impurities
20 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

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

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

Polymorphism
Structural properties
Thermodynamic stability
bulk modulus
thermodynamics
19 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

Minerals
Arsenate minerals
Raman scattering
Geology
Stretching
50 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

Oxygen vacancies
Seebeck coefficient
Perovskite
Oxygen
perovskite
29 Citations (Scopus)

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

pyrophyllite
Clay minerals
clays
minerals
Nanoparticles
2013
16 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

Dioxins
Clay minerals
sorption
Free energy
clays
34 Citations (Scopus)

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

Cerium compounds
Nanoparticles
Oxygen
Nanostructured materials
Water
9 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

pyrophyllite
Minerals
Carbon
minerals
Nanoparticles
18 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

Cerium compounds
Surface analysis
Doping (additives)
Ions
Nanoparticles
11 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

Adsorption
adsorption
Zeolites
simulation
sodalite
2012
57 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

Chemical reactivity
Catalytic oxidation
Cerium compounds
Carbon Monoxide
Nanorods
135 Citations (Scopus)

Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria

Molinari, M., Parker, S. C., Sayle, D. C. & Islam, M. S., 29 Mar 2012, In : Journal of Physical Chemistry C. 116, 12, p. 7073-7082 10 p.

Research output: Contribution to journalArticle

Cerium compounds
Adsorption
adsorption
Water
water
2011
30 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

Cerium compounds
Nanorods
Dislocations (crystals)
Grain boundaries
Mechanical properties
40 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

Organic compounds
Molecular dynamics
organic compound
Computer simulation
Sorption
2009
18 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

Segregation
Adsorption
Water
adsorption
Modeling