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• 2016

  A computational study on the superionic behaviour of ThO2

  Ghosh, P. S., Arya, A., Dey, G. K., Kuganathan, N. & Grimes, R. W., 14 Dec 2016, In: Physical Chemistry Chemical Physics. 18, 46, p. 31494-31504 11 p.

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

  Open Access

  • Phonons
  • Lattice constants
  • Molecular dynamics
  • Density functional theory
  • phonons

• Development of Xe and Kr empirical potentials for CeO₂, ThO₂, UO₂ and PuO₂, combining DFT with high temperature MD

  Cooper, M. W. D., Kuganathan, N., Burr, P. A., Rushton, M. J. D., Grimes, R. W., Stanek, C. R. & Andersson, D. A., 23 Aug 2016, In: Journal of Physics Condensed Matter. 28, 40, 405401.

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

  Open Access

  • Density functional theory
  • Cerium oxide
  • Molecular dynamics
  • Actinoid Series Elements
  • density functional theory
  27 Citations (Scopus)
• 2017

  Fluorescence-Lifetime Imaging and Super-Resolution Microscopies Shed Light on the Directed- and Self-Assembly of Functional Porphyrins onto Carbon Nanotubes and Flat Surfaces

  Mao, B., Calatayud, D. G., Mirabello, V., Kuganathan, N., Ge, H., Jacobs, R. M. J., Shepherd, A. M., Ribeiro Martins, J. A., Bernardino De La Serna, J., Hodges, B. J., Botchway, S. W. & Pascu, S. I., 21 Jul 2017, In: Chemistry - A European Journal. 23, 41, p. 9772-9789 18 p.

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

  Open Access

  File

  • Porphyrins
  • Single-walled carbon nanotubes (SWCN)
  • Carbon Nanotubes
  • Self assembly
  • Fluorescence
  7 Citations (Scopus)

  12 Downloads (Pure)

• Frontispiece: Fluorescence-Lifetime Imaging and Super-Resolution Microscopies Shed Light on the Directed- and Self-Assembly of Functional Porphyrins onto Carbon Nanotubes and Flat Surfaces

  Mao, B., Calatayud, D. G., Mirabello, V., Kuganathan, N., Ge, H., Jacobs, R. M. J., Shepherd, A. M., Ribeiro Martins, J. A., Bernardino De La Serna, J., Hodges, B. J., Botchway, S. W. & Pascu, S. I., 21 Jul 2017, In: Chemistry - A European Journal. 23, 41, p. 9772 1 p.

  Research output: Contribution to journal › Comment/debate › peer-review

  • Porphyrins
  • Single-walled carbon nanotubes (SWCN)
  • Carbon Nanotubes
  • Self assembly
  • Fluorescence
• 2018

  Phase stability, electronic structures and elastic properties of (U,Np)O₂ and (Th,Np)O₂ mixed oxides

  Ghosh, P. S., Kuganathan, N., Arya, A. & Grimes, R. W., 20 Jun 2018, In: Physical Chemistry Chemical Physics. 20, 27, p. 18707-18717 11 p.

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

  • Electronic structure
  • Phase stability
  • mixed oxides
  • Oxides
  • elastic properties
  5 Citations (Scopus)

• Defects, Dopants and Sodium Mobility in Na₂MnSiO₄

  Kuganathan, N. & Chroneos, A., 1 Dec 2018, In: Scientific Reports. 8, 1, 7 p., 14669.

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

  Open Access

  File

  • Sodium
  • Manganese
  • Cations
  • Electrodes
  • Ions
  21 Citations (Scopus)

  8 Downloads (Pure)
• 2020

  Tuning the electronic properties of C12A7 via Sn doping and encapsulation

  Kuganathan, N. & Chroneos, A., Dec 2020, In: Journal of Materials Science: Materials in Electronics. 31, 23, p. 21203-21213 11 p.

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

  Open Access

  File

  • Electronic properties
  • Encapsulation
  • Doping (additives)
  • Electrons
  • Tuning
  2 Downloads (Pure)

• Defects and Calcium Diffusion in Wollastonite

  Nimasha, S., Ganeshalingam, S., Kuganathan, N., Davazoglou, K. & Chroneos, A., 2 Nov 2020, In: chemistry. 2, 4, p. 937-946 10 p.

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

  Open Access

  File

  • calcium
  • defects
  • minerals
  • ions
  • interstitials
  3 Downloads (Pure)

• Structural, defect, transport and dopant properties of AgNbO3

  Kuganathan, N. & Chroneos, A., 1 Sep 2020, In: chemnanomat. 6, 9, p. 1337-1345 9 p.

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

  • Transport properties
  • Doping (additives)
  • Structural properties
  • Defects
  • Ions

• Electronegativity and doping in Si1-xGex alloys

  Christopoulos, S., Kuganathan, N. & Chroneos, A., 4 May 2020, In: Scientific Reports. 10, 11 p., 7459.

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

  Open Access

  File

  • germanium alloys
  • silicon alloys
  • germanium
  • silicon
  • defects
  1 Citation (Scopus)

  11 Downloads (Pure)
• 2018

  Defects, Dopants and Lithium Mobility in Li ₉ v ₃ (P ₂ O ₇ ) ₃ (PO ₄ ) ₂

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 25 May 2018, In: Scientific Reports. 8, 1, 8140.

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

  Open Access

  File

  • lithium
  • defects
  • activation energy
  • lithium batteries
  • chemistry
  18 Citations (Scopus)

  15 Downloads (Pure)
• 2017

  Energetics of halogen impurities in thorium dioxide

  Kuganathan, N., Ghosh, P. S., Arya, A. K., Dey, G. K. & Grimes, R. W., 1 Nov 2017, In: Journal of Nuclear Materials. 495, p. 192-201 10 p.

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

  Open Access

  File

  • Thoria
  • Thorium Dioxide
  • Halogens
  • Vacancies
  • thorium
  4 Citations (Scopus)

  9 Downloads (Pure)
• 2018

  Encapsulation of Cadmium Selenide Nanocrystals in Biocompatible Nanotubes: DFT Calculations, X-ray Diffraction Investigations, and Confocal Fluorescence Imaging

  Calatayud, D. G., Ge, H., Kuganathan, N., Mirabello, V., Jacobs, R. M. J., Rees, N. H., Stoppiello, C. T., Khlobystov, A. N., Tyrrell, R. M., Como, E. D. & Pascu, S. I., 1 Feb 2018, In: ChemistryOpen. 7, 2, p. 144-158 15 p.

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

  Open Access

  File

  • cadmium selenide
  • Fluorescence imaging
  • Nanocrystals
  • Nanotubes
  • Encapsulation
  9 Citations (Scopus)

  7 Downloads (Pure)

• Trapping of volatile fission products by C₆₀

  Kuganathan, N., Arya, A. K., Rushton, M. J. D. & Grimes, R. W., 1 Jun 2018, In: Carbon. 132, p. 477-485 9 p.

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

  Open Access

  File

  • Fission products
  • Atoms
  • Molecules
  • Encapsulation
  • Fullerenes
  10 Citations (Scopus)

  11 Downloads (Pure)
• 2020

  Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride

  Kuganathan, N., Chroneos, A. & Grimes, R. W., 28 Jul 2020, In: Journal of Applied Physics. 128, 4, p. 1-8 7 p., 045112.

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

  Open Access

  File

  • spent fuels
  • fission products
  • anions
  • nitrides
  • dimers
  2 Downloads (Pure)

• The Interstitial Carbon–Dioxygen Center in Irradiated Silicon

  Postidi, M., Kuganathan, N., Christopoulos, S., Chroneos, A., Angeletos, T., Sarlis, N. & Londis, C., Nov 2020, In: Crystals. 10, 11, p. 1-11 11 p., 1005.

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

  Open Access

  File

  • Silicon
  • interstitials
  • Defects
  • Carbon
  • defects
  2 Downloads (Pure)

• Defects, Diffusion and Dopants in Sillimanite

  Sukumar, R., Iyngaran, P., Kuganathan, N. & Chroneos, A., 29 Sep 2020, In: Minerals. 10, 10, p. 1-10 10 p., 857.

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

  Open Access

  File

  • sillimanite
  • Doping (additives)
  • Positive ions
  • defect
  • Ions
  10 Downloads (Pure)

• Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

  Kuganathan, N. & Chroneos, A., 19 Aug 2020, In: Surfaces. 3, p. 408-422 15 p.

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

  Open Access

  File

  • adsorption
  • hydrogen
  • clean energy
  • energy sources
  • density functional theory
  1 Downloads (Pure)

• Mayenite Electrides and Their Doped Forms for Oxygen Reduction Reaction in Solid Oxide Fuel Cells

  Kuganathan, N., Vovk, R. & Chroneos, A., 22 Sep 2020, In: Energies. 13, 18, 14 p., 4978.

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

  Open Access

  File

  • Solid Oxide Fuel Cell
  • Encapsulation
  • Oxygen
  • Solid oxide fuel cells (SOFC)
  • Cathodes
  3 Downloads (Pure)
• 2018

  Li2SnO3 as a Cathode Material for Lithium-ion Batteries: Defects, Lithium Ion Diffusion and Dopants

  Kuganathan, N., Kordatos, A. & Chroneos, A., 22 Aug 2018, In: Scientific Reports. 8, 1, 9 p., 12621.

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

  Open Access

  File

  • electric batteries
  • lithium
  • cathodes
  • defects
  • ions
  23 Citations (Scopus)

  44 Downloads (Pure)

• Novel rhenium(V) nitride complexes with dithiocarbimate ligands – A synchrotron X-ray and DFT structural investigation

  Perils, J., Cortezon-Tamarit, F., Kuganathan, N., Kociok-Köhn, G., Dilworth, J. R. & Pascu, S. I., 24 Apr 2018, In: Inorganica Chimica Acta. 475, p. 142-149 8 p.

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

  Open Access

  File

  • Sulfonamides
  • Rhenium
  • Ligands
  • Synchrotrons
  • rhenium
  1 Citation (Scopus)

  11 Downloads (Pure)
• 2017

  Fission gas in thoria

  Kuganathan, N., Ghosh, P. S., Galvin, C. O. T., Arya, A. K., Dutta, B. K., Dey, G. K. & Grimes, R. W., 1 Mar 2017, In: Journal of Nuclear Materials. 485, p. 47-55 9 p.

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

  Open Access

  File

  • Thoria
  • Vacancies
  • fission
  • Gases
  • Atoms
  9 Citations (Scopus)

  8 Downloads (Pure)
• 2018

  Helium trapping and clustering in ThO₂

  Kuganathan, N., Ghosh, P. S., Arya, A. & Grimes, R. W., 15 Aug 2018, In: Journal of Nuclear Materials. 507, p. 288-296 9 p.

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

  Open Access

  File

  • Helium
  • Vacancies
  • Atoms
  • helium
  • Oxygen vacancies
  1 Citation (Scopus)

  16 Downloads (Pure)
• 2016

  Melting behavior of (Th,U)O₂ and (Th,Pu)O₂ mixed oxides

  Ghosh, P. S., Kuganathan, N., Galvin, C. O. T., Arya, A., Dey, G. K., Dutta, B. K. & Grimes, R. W., 1 Oct 2016, In: Journal of Nuclear Materials. 479, p. 112-122 11 p.

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

  Open Access

  File

  • mixed oxides
  • Oxides
  • Melting
  • Molecular dynamics
  • melting
  21 Citations (Scopus)

  31 Downloads (Pure)
• 2020

  Atomic-scale studies of garnet-type Mg3Fe2Si3O12: Defect chemistry, diffusion and dopant properties

  Kuganathan, N. & Chroneos, A., 30 Jul 2020, In: Journal of Power Sources Advances. 3, 7 p., 100016.

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

  Open Access

  File

  • garnets
  • chemistry
  • defects
  • ions
  • structural stability
  4 Downloads (Pure)

• Computer modeling investigation of MgV2O4 for Mg-ion batteries

  Kuganathan, N., Davazoglou, K. & Chroneos, A., 17 Jan 2020, In: Journal of Applied Physics. 127, 3, 10 p., 035106.

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

  Open Access

  File

  • electric batteries
  • defects
  • ions
  • vanadium
  • spinel
  1 Citation (Scopus)

  2 Downloads (Pure)
• 2018

  Lithium diffusion in Li₅FeO₄

  Kuganathan, N., Iyngaran, P. & Chroneos, A., 11 Apr 2018, In: Scientific Reports. 8, 1, 7 p., 5832.

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

  Open Access

  File

  • Lithium
  • Ions
  • Ion Exchange
  • Cations
  • Electrodes
  21 Citations (Scopus)

  12 Downloads (Pure)
• 2020

  Encapsulation and substitution of Fe in C12A7 (12CaO⋅ 7Al2O3)

  Kuganathan, N., Gkanas, E. & Chroneos, A., 27 Jan 2020, In: AIP Advances. 10, 1, 7 p., 015242.

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

  Open Access

  File

  • Encapsulation
  • Substitution reactions
  • Valence bands
  • Fermi level
  • Spintronics
  4 Citations (Scopus)

  6 Downloads (Pure)

• Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 1 Jul 2020, In: AIP Advances. 10, 7, 8 p., 075004.

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

  Open Access

  File

  • garnets
  • transport properties
  • defects
  • ions
  • electric batteries
  1 Citation (Scopus)

  4 Downloads (Pure)
• 2018

  Defect process and lithium diffusion in Li₂TiO₃

  Kuganathan, N., Kordatos, A., Fitzpatrick, M. E., Vovk, R. V. & Chroneos, A., 1 Dec 2018, In: Solid State Ionics. 327, p. 93-98 6 p.

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

  • Vacancies
  • Lithium
  • lithium
  • Defects
  • defects
  26 Citations (Scopus)
• 2020

  Defects and Dopants in CaFeSi2O6: classical and DFT simulations

  Kuganathan, N. & Chroneos, A., 10 Mar 2020, In: Energies. 13, 5, 16 p., 1285.

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

  Open Access

  File

  • Density functional theory
  • Density Functional
  • Calcium
  • Doping (additives)
  • Defects
  2 Citations (Scopus)

  6 Downloads (Pure)

• Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

  Kuganathan, N. & Chroneos, A., 26 Mar 2020, In: Energies. 13, 7, 9 p., 1457.

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

  Open Access

  File

  • Oxides
  • Encapsulation
  • Lithium
  • Ions
  • Gas
  1 Citation (Scopus)

  8 Downloads (Pure)

• A carbon-doped tantalum dioxyfluoride as a superior electron transport material for high performance organic optoelectronics

  Vasilopoulou, M., Mohd Yusoff, A. R. B., Kuganathan, N., Bao, X., Verykios, A., Polydorou, E., Armadorou, K-K., Soultati, A., Papadimitropoulos, G., Irfan Haider, M., Fakharuddin, A., C. Palilis, L., Kennou, S., Chroneos, A., Argitis, P. & Davazogloua, D., Apr 2020, In: Nano Energy. 70, 104508.

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

  Open Access

  File

  • Electron Transport
  • Tantalum
  • Oxides
  • Optoelectronic devices
  • Carbon
  2 Citations (Scopus)

  3 Downloads (Pure)