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Research Output 2005 2019

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

14 Downloads (Pure)

surfinpy: A Surface Phase Diagram Generator

Symington, A., Molinari, M., Parker, S., Marmier, A. & Tse, J., 20 Feb 2019, In : The Journal of Open Source Software. 4, 34, 1210.

Research output: Contribution to journalConference article

Open Access
File

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
12 Downloads (Pure)

Combined Atomistic and Semi-Continuum Modelling of Nanoionic Space Charge Regions

Wellock, G., Statham, J., Molinari, M., Parker, S. & Morgan, B., 17 Jun 2018.

Research output: Contribution to conferencePoster

File

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

pylj: A teaching tool for classical simulation

Mccluskey, A., Morgan, B. & Parker, S., 5 Apr 2018.

Research output: Contribution to conferencePoster

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)
192 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
35 Citations (Scopus)

cemff: A force field database for cementitious materials including validations, applications and opportunities

Mishra, R. K., Mohamed, A. K., Geissbühler, D., Manzano, H., Jamil, T., Shahsavari, R., Kalinichev, A. G., Galmarini, S., Tao, L., Heinz, H., Pellenq, R., van Duin, A. C. T., Parker, S. C., Flatt, R. J. & Bowen, P., 1 Dec 2017, In : Cement and Concrete Research. 102, p. 68-89 22 p.

Research output: Contribution to journalReview article

Parameterization
Silicates
Density functional theory
Minerals
Experiments
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
23 Downloads (Pure)

Phase Transformations and Ion Exchange During Early Age Carbonation

Pesce, G., Fletcher, I., Grant, R., Parker, S., Molinari, M. & Ball, R., 11 Sep 2017, p. 199-202.

Research output: Contribution to conferencePaper

Open Access
File
Carbonation
Carbonates
Ion exchange
Phase transitions
Ions
4 Citations (Scopus)
51 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)
62 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)
85 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
30 Downloads (Pure)

Atomistic modelling for low-carbon cement and concrete technologies

Pesce, G., Ball, R., Molinari, M., Grant, R. & Parker, S., 2016.

Research output: Contribution to conferenceAbstract

Open Access
File
cement
carbon
chemical process
modeling
hydration
28 Downloads (Pure)

Atomistic Modelling for the Study of Dissolution and Carbonation of Lime

Ball, R., Pesce, G., Molinari, M., Grant, R., Parker, S. & Fletcher, I., 2016.

Research output: Contribution to conferencePaper

Open Access
File
Carbonation
Dissolution
Carbonates
Secondary ion mass spectrometry
Atomic force microscopy
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

Experimental and computational study of the dissolution mechanism of Portlandite nano-crystals

Pesce, G., Molinari, M., Grant, R., Parker, S. & Ball, R., 22 Jun 2016, (Unpublished).

Research output: Contribution to conferencePaper

Dissolution
Crystals
Refuse incinerators
Municipal solid waste
Industrial applications
9 Citations (Scopus)
64 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)
73 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
25 Downloads (Pure)

Atomistic modelling for the construction industry

Pesce, G., Ball, R., Grant, R., Yeandel, S. & Parker, S., 26 Aug 2015.

Research output: Contribution to conferencePaper

File
construction industry
thermal decomposition
mortar
chemical process
modeling

Characterisation of Nanoporous Carbons for Hydrogen Storage Materials

Rowlandson, J., Edler, K., Parker, S. & Ting, V., 2015, (Unpublished).

Research output: Contribution to conferenceAbstract

23 Citations (Scopus)
92 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)
88 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

Experimental Investigation for the Development and Validation of Atomistic Models in Construction

Pesce, G., Ball, R., Grant, R., Yeandel, S., Parker, S. & Molinari, M., 10 Aug 2015.

Research output: Contribution to conferencePaper

Minerals
Decomposition
Calcium Carbonate
Gravimetric analysis
Carbonates