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• A topological analysis of void spaces in tungstate frameworks: assessing storage properties for the environmentally important guest molecules and ions: CO₂, UO₂, PuO₂, U, Pu, Sr²+, Cs+, CH₄, and H₂

  Cole, J. M., Cramer, A. J. & Zeidler, A., 8 Sep 2015, In: ACS Sustainable Chemisty and Engineering . 3, 9, p. 2112-2129 18 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • tungstate
  • Molecules
  • void
  • Ions
  • ion
  1 Citation (Scopus)

  217 Downloads (Pure)

• A tool to improve patient and public engagement in commissioning sexual and reproductive health and HIV services

  Lorenc, A. & Robinson, N., Jan 2015, In: The Journal of Family Planning and Reproductive Health Care. 41, 1, p. 8-12 5 p.

  Research output: Contribution to journal › Article › peer-review
  4 Citations (Scopus)

• A Tool to Explore Discrete-Time Data: The Time Series Response Analyser: Time Series Response Analyser

  Narang, B., Atkinson, G., Gonzalez, J. & Betts, J., 30 Sep 2020, In: International Journal of Sport Nutrition and Exercise Metabolism. 30, 5, p. 374-381 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • time series analysis
  • statistics
  • researchers
  • nutrition science
  • nutrition research
  34 Downloads (Pure)

• A tool management system for probabilistic design problems

  Kaymaz, I. & McMahon, C. A., Sep 2002.

  Research output: Contribution to conference › Paper

• A toolkit for parental engagement: from project to process

  Goodall, J., 15 Mar 2018, In: School Leadership and Management. 38, 2, p. 222-238 17 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Toolkit
  • School Learning
  • Staff
  • learning
  • leader
  2 Citations (Scopus)

  46 Downloads (Pure)

• A tool for monitoring trichoderma and fusarium oxysporum f.Sp. Elaeidis oil palm interactions, using constitutive and inducible green fluorescent protein (GFP) and red fluorescent protein (DsRED) reporter system

  Rusli, M. H., Idris, A. S. & Cooper, R. M., 30 Jun 2019, In: Journal of Oil Palm Research . 31, 2, p. 321-330 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • fluorescent protein 583
  • Trichoderma
  • red fluorescent protein
  • Fusarium
  • Palm oil

• A tool for errors detection in printed circuit boards production

  De Luca Pennacchia, A., De la Fraga, L. G. & Martinez Hernandez, U., 1 Apr 2009, In: Journal of Applied Research and Technology. 7, 1, p. 41-50 10 p.

  Research output: Contribution to journal › Article › peer-review

• A tool for enhancing interactions during crises and aiding collective decision-making

  Calderon, A., Hinds, J. & Johnson, P., 2014, (Unpublished) Department of Computer Science, University of Bath. 4 p.

  Research output: Book/Report › Other report

  File

  • Hurricanes
  • Decision making
  • Communication
  • Disasters
  43 Downloads (Pure)

• A Tool-box for Web-site Maintenance: Running a Public Library Website

  Patel, M., 15 Nov 1999.

  Research output: Contribution to conference › Paper

  • Websites

• A Toolbox for Representational Similarity Analysis

  Nili, H., Wingfield, C., Walther, A., Su, L., Marslen-Wilson, W. & Kriegeskorte, N., 2014, In: Plos Computational Biology. 10, 4, e1003553.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Brain
  • brain
  • Similarity
  • Brain models
  • Distance Matrix
  258 Citations (Scopus)

• Atomistic study of doped BaCeO3: Dopant site-selectivity and cation nonstoichiometry

  Wu, J., Davies, R. A., Islam, M. S. & Haile, S. M., 2005, In: Chemistry of Materials. 17, 4, p. 846-851 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Positive ions
  • Doping (additives)
  • Cations
  • Oxygen vacancies
  • Protons
  97 Citations (Scopus)

• Atomistic study of dopant site-selectivity and defect association in the lanthanum gallate perovskite

  Islam, M. S. & Davies, R. A., 2004, In: Journal of Materials Chemistry. 14, 1, p. 86-93 8 p.

  Research output: Contribution to journal › Article › peer-review

  • perovskite
  • Lanthanum
  • Perovskite
  • Doping (additives)
  • Defects
  69 Citations (Scopus)

• Atomistic study of a CaTiO3-based mixed conductor: Defects, nanoscale clusters, and oxide-ion migration

  Mather, G. C., Islam, M. S. & Figueiredo, F. M., 2007, In: Advanced Functional Materials. 17, 6, p. 905-912 8 p.

  Research output: Contribution to journal › Article › peer-review

  • perovskite
  • Oxides
  • Ions
  • Vacancies
  • Defects
  49 Citations (Scopus)

• Atomistic structure of a micelle in solution determined by wide Q-range neutron diffraction

  Hargreaves, R., Bowron, D. T. & Edler, K., 19 Oct 2011, In: Journal of the American Chemical Society. 133, 41, p. 16524-16536 13 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Neutron Diffraction
  • Micelles
  • Neutron diffraction
  • Surface active agents
  • Surface-Active Agents
  51 Citations (Scopus)

  161 Downloads (Pure)

• Atomistic Simulations of Methylammonium Lead Halide Layers on PbTiO₃ (001) Surfaces

  Plugaru, N., Nemnes, G. A., Filip, L., Pintilie, I., Pintilie, L., Butler, K. T. & Manolescu, A., 4 May 2017, In: Journal of Physical Chemistry C. 121, 17, p. 9096-9109 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lead titanate
  • methylamine
  • perovskite
  • halides
  • Perovskite
  7 Citations (Scopus)

  168 Downloads (Pure)

• Atomistic simulations for nanostructured oxide thermoelectric materials

  Yeandel, S., Molinari, M., Parker, S., Sayle, D. C., Freer, R. & Azough, F., 2012.

  Research output: Contribution to conference › Paper

• Atomistic Simulation of Y-Doped alpha-Alumina Interfaces

  Galmarini, S., Aschauer, U., Bowen, P. & Parker, S. C., 2008, In: Journal of the American Ceramic Society. 91, 11, p. 3643-3651 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Doping (additives)
  • Grain boundaries
  • Alumina
  • Yttrium
  • Yttrium aluminum garnet
  22 Citations (Scopus)

• Atomistic simulation of the surface structure of electrolytic manganese dioxide

  Maphanga, R. R., Parker, S. C. & Ngoepe, P. E., Nov 2009, In: Surface Science. 603, 21, p. 3184-3190 7 p.

  Research output: Contribution to journal › Article › peer-review

  • manganese dioxide
  • Surface structure
  • Manganese
  • dioxides
  • manganese
  27 Citations (Scopus)

• Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces

  Allen, J. P., Parker, S. C. & Price, D. W., 2009, In: Journal of Physical Chemistry C. 113, 19, p. 8320-8328 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Magnesium Oxide
  • lime
  • Magnesia
  • magnesium oxides
  • Carbonation
  27 Citations (Scopus)

• Atomistic simulation of surface selectivity on carbonate formation at calcium and magnesium oxide surfaces

  Allen, J. P., Marmier, A. & Parker, S. C., 2012, In: Journal of Physical Chemistry C. 116, 24, p. 13240-13251 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Magnesium Oxide
  • Carbonates
  • lime
  • Magnesia
  • magnesium oxides
  19 Citations (Scopus)

• Atomistic origins of the phase transition mechanism in Ge(2)Sb(2)Te(5)

  Da Silva, J. L. F., Walsh, A., Wei, S. H. & Lee, H., 2009, In: Journal of Applied Physics. 106, 11, 113509.

  Research output: Contribution to journal › Article › peer-review

  • tetrahedrons
  • octahedrons
  • energy
  • atoms
  • figure of merit
  24 Citations (Scopus)

• Atomistic origins of high-performance in hybrid halide perovskite solar cells

  Frost, J. M., Butler, K. T., Brivio, F., Hendon, C. H., Van Schilfgaarde, M. & Walsh, A., 14 May 2014, In: Nano Letters. 14, 5, p. 2584-2590 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • perovskite
  • Perovskite solar cells
  • Perovskite
  • halides
  • Excitons
  1443 Citations (Scopus)

  248 Downloads (Pure)

• Atomistic Origin of the Enhanced Crystallization Speed and n-Type Conductivity in Bi-doped Ge-Sb-Te Phase-Change Materials

  Skelton, J., Pallipurath, A., Lee, T. & Elliott, S., 10 Dec 2014, In: Advanced Functional Materials. 24, 46, p. 7291 7300 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Crystallization
  • Phase change materials
  • Doping (additives)
  • Optical properties
  • Electric properties
  26 Citations (Scopus)

  120 Downloads (Pure)

• Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)

  Perkins, S. J., Wright, D. W., Zhang, H., Brookes, E. H., Chen, J., Irving, T. C., Krueger, S., Barlow, D. J., Edler, K. J., Scott, D. J., Terrill, N. J., King, S. M., Butler, P. D. & Curtis, J. E., 1 Dec 2016, In: Journal of Applied Crystallography. 49, 6, p. 1861-1875

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Small Angle Scattering
  • Scattering
  • Software
  • Computing Methodologies
  • Physical Chemistry
  30 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. & Francis, P. (ed.), 2009, In: Molecular Simulation. 35, 7, p. 584-608 25 p.

  Research output: Contribution to journal › Article › peer-review

  • Segregation
  • Adsorption
  • Water
  • adsorption
  • Modeling
  19 Citations (Scopus)

• 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 conference › Paper › peer-review

  Open Access

  File

  • calcium oxides
  • dissolving
  • carbonates
  • secondary ion mass spectrometry
  • construction industry
  52 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 conference › Paper

  File

  • construction industry
  • thermal decomposition
  • mortar
  • chemical process
  • dolomite
  47 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 conference › Abstract

  Open Access

  File

  • cement (construction material)
  • carbon
  • chemical process
  • modeling
  • applied research
  57 Downloads (Pure)

• Atomistic modeling of voiding mechanisms at oxide/alloy interfaces

  Islam, M. M., Diawara, B., Maurice, V. & Marcus, P., 11 Jun 2009, In: Journal of Physical Chemistry C. 113, 23, p. 9978-9981 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Oxides
  • Vacancies
  • oxides
  • Atoms
  • Condensation
  13 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 journal › Article › peer-review

  • Clay
  • Clay minerals
  • Dioxins
  • Free energy
  • Sorption
  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 journal › Article › peer-review

  • Transport properties
  • Grain boundaries
  • transport properties
  • grain boundaries
  • Oxygen
  25 Citations (Scopus)

• Atomistic insights into the oriented attachment of tunnel-based oxide nanostructures

  Yuan, Y., Wood, S. M., He, K., Yao, W., Tompsett, D., Lu, J., Nie, A., Islam, M. S. & Shahbazian-Yassar, R., 26 Jan 2016, In: ACS Nano. 10, 1, p. 539-548 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Nanostructures
  • Oxides
  • attachment
  • Nanostructured materials
  • tunnels
  48 Citations (Scopus)

• Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

  Wallace, S., 1 Jan 2019, In: Journal of Materials Chemistry A. 7, 1, p. 312-321 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Cu2ZnSnS4
  • Positive ions
  • Solar cells
  • Cations
  • Ions
  7 Citations (Scopus)

  55 Downloads (Pure)

• Atomistic insight into the origin of the temperature-dependence of kinetic isotope effects and H-tunnelling in enzyme systems is revealed through combined experimental studies and biomolecular simulation

  Hay, S., Pudney, C., Hothi, P., Johannissen, L. O., Masgrau, L., Pang, J., Leys, D., Sutcliffe, M. J. & Scrutton, N. S., 2008, In: Biochemical Society Transactions. 36, p. 16-21

  Research output: Contribution to journal › Article › peer-review

  • Catalysis
  • Isotopes
  • Crystallography
  • Kinetics
  • Temperature
  18 Citations (Scopus)

• Atomic-to-molecular gas phase transition triggered by the radio jet in Centaurus A

  Salomé, Q., Salomé, P., Combes, F. & Hamer, S., 1 Nov 2016, In: Astronomy & Astrophysics. 595, 14 p., A65.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • molecular gases
  • phase transition
  • radio
  • filaments
  • vapor phases
  9 Citations (Scopus)

  35 Downloads (Pure)

• Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

  Massobrio, C., Celino, M., Salmon, P. S., Martin, R. A., Micoulaut, M. & Pasquarello, A., 2009, In: Physical Review B. 79, 17, 174201.

  Research output: Contribution to journal › Article › peer-review

  • atomic structure
  • Glass
  • glass
  57 Citations (Scopus)

• Atomic scale surface modification of TiO2 3D nano-arrays: plasma enhanced atomic layer deposition of NiO for photocatalysis

  Innocent, J., Napari, M., Johnson, A., Harris-Lee, T., Regue, M., Savajaara, T., Macmanus-Driscoll, J. L., Marken, F. & Alkhalil, F., 12 Oct 2020, In: Materials Advances.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • atomic layer epitaxy
  • electrolysis
  • reagents
  • pinholes
  • nanorods

• Atomic scale modelling of materials: A prerequisite for any multi-scale approach to structural and dynamical properties

  Matsubara, M., Celino, M., Salmon, P. S. & Massobrio, C., 1 Jan 2008, Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. Murch, G. E., Soisson, F., Tikare, V. & Kang, J. K. (eds.). Trans Tech Publications, p. 141-150 10 p. (Solid State Phenomena; vol. 139).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • Fullerenes
  • Structural properties
  • fullerenes
  • Density functional theory
  • interatomic forces

• Atomic scale modelling of materials: a prerequisite for any multi-scale approach to structural and dynamical properties

  Matsubara, M., Celino, M., Salmon, P. S. & Massobrio, C., 2008, In: Solid State Phenomena. 139, p. 141-150 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Fullerenes
  • Structural properties
  • fullerenes
  • Density functional theory
  • interatomic forces
  1 Citation (Scopus)

• Atomic-scale mechanistic features of oxide ion conduction in apatite-type germanates

  Kendrick, E., Islam, M. S. & Slater, P. R., 2008, In: Chemical Communications. 6, p. 715-717 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Apatite
  • Apatites
  • Oxides
  • Ions
  • Defects
  70 Citations (Scopus)

• Atomic-scale localization of high-energy solitary waves on lattices

  Friesecke, G. & Matthies, K., Nov 2002, In: Physica D: Nonlinear Phenomena. 171, 4, p. 211-220 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  39 Citations (Scopus)

  162 Downloads (Pure)

• Atomic-scale investigation of defects, dopants, and lithium transport in the LiFePO4 olivine-type battery material

  Islam, M. S., Driscoll, D. J., Fisher, C. A. J. & Slater, P. R., 2005, In: Chemistry of Materials. 17, 20, p. 5085-5092 8 p.

  Research output: Contribution to journal › Article › peer-review

  • LiFePO4
  • olivine
  • Olivine
  • Doping (additives)
  • Lithium
  827 Citations (Scopus)

• Atomic-scale insight into LaFeO3 perovskite: Defect nanoclusters and ion migration

  Jones, A. & Islam, M. S., 2008, In: Journal of Physical Chemistry C. 112, 12, p. 4455-4462 8 p.

  Research output: Contribution to journal › Article › peer-review

  • lanthanum iron oxide
  • perovskite
  • Nanoclusters
  • Perovskite
  • Vacancies
  76 Citations (Scopus)

• Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries

  Dawson, J. A., Canepa, P., Famprikis, T., Masquelier, C. & Islam, M. S., 10 Jan 2018, In: Journal of the American Chemical Society. 140, 1, p. 362-368 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Solid-State Batteries
  • Solid electrolytes
  • Grain boundaries
  • Electrolytes
  • Ions
  80 Citations (Scopus)

• Atomic resolution (0.98 angstrom) structure of eosinophil-derived neurotoxin

  Swaminathan, G. J., Holloway, D. E., Veluraja, K. & Acharya, K. R., 2002, In: Biochemistry. 41, 10, p. 3341-3352 12 p.

  Research output: Contribution to journal › Article › peer-review

  38 Citations (Scopus)

• Atomic polarization relaxation time measurement of Rb filled hypocycloidal core shape Kagome HC-PCF

  Bradley, T. D., McFerran, J. J., Ilinova, E., Jouin, J., Thomas, P. & Benabid, F., 2013, 2013 Conference on Lasers and Electro-Optics, CLEO 2013. IEEE, p. 6833234

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

  • time measurement
  • relaxation time
  • polarization
  • rubidium
  • collisions

• Atomic lambda-calculus: A typed lambda-calculus with explicit sharing

  Gundersen, T., Heijltjes, W. & Parigot, M., 1 Aug 2013, Proceedings of the 28th Annual ACM/IEEE Symposium on Logic in Computer Science: LICS'13. IEEE, p. 311-320 10 p. (ACM/IEEE Symposium on Logic in Computer Science).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  Open Access

  File
  9 Citations (Scopus)

  201 Downloads (Pure)

• Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries

  Legein, C., Morgan, B., Fayon, F., Koketsu, T., Ma, J., Body, M., Sarou-Kanian, V., Wei, X., Heggen, M., Borkiewicz, O., Strasser, P. & Dambournet, D., 12 Oct 2020, In: Angewandte Chemie. 59, 43, p. 19247-19253 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Vacancies
  • Titanium dioxide
  • Ions
  • Aluminum
  • Intercalation
  1 Citation (Scopus)

• Atomic hydrogen properties of active galactic nuclei host galaxies: H i in 16 NUclei of GAlaxies (NUGA) sources

  Haan, S., Schinnerer, E., Mundell, C. G., García-Burillo, S. & Combes, F., 7 Dec 2007, In: Astronomical Journal. 135, 1, p. 232-257 26 p.

  Research output: Contribution to journal › Article › peer-review

  • active galactic nuclei
  • hydrogen
  • ionization
  • galaxies
  • nuclei
  34 Citations (Scopus)

• Atomic dispensers for thermoplasmonic control of alkali vapor pressure in quantum optical applications

  Rusimova, K., Slavov, D., Pradaux-Caggiano, F., Collins, J., Gordeev, S., Carbery, D., Wadsworth, W., Mosley, P. & Valev, V., 24 May 2019, In: Nature Communications. 10, 1, 8 p., 2328.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Vapor Pressure
  • dispensers
  • Dispensers
  • Alkalies
  • Vapor pressure
  1 Citation (Scopus)