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    Navaratnarajah Kuganathan
2020

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., 18 Jan 2020, In : nano energy. 70, 104508.

Research output: Contribution to journalArticle

Tantalum
Optoelectronic devices
Oxides
Carbon
Metals

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 journalArticle

electric batteries
defects
ions
vanadium
spinel
1 Downloads (Pure)

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 journalArticle

Open Access
File
Encapsulation
Substitution reactions
Magnetoelectronics
Magnetic materials
Valence bands
2019
2 Downloads (Pure)

A Computational Study of Defects, Li-Ion Migration and Dopants in Li2ZnSiO4 Polymorphs

Perera, D., Ganeshalingam, S., Kuganathan, N. & Chroneos, A., 27 Oct 2019, In : crystals. 9, 11, 13 p., 563.

Research output: Contribution to journalArticle

Open Access
File
defects
ions
activation energy
solid electrolytes
diffusivity
3 Citations (Scopus)
5 Downloads (Pure)

Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO2

Kuganathan, N., Dark, J., Sgourou, E. N., Panayiotatos, Y. & Chroneos, A., 27 Jul 2019, In : Energies. 12, 15, 10 p., 2895.

Research output: Contribution to journalArticle

Open Access
File
Atomistic Simulation
Self-diffusion
Chemistry
Defects
Lithium
2 Citations (Scopus)
1 Downloads (Pure)

Cadmium trapping by C60 and B-, Si-, and N-doped C60

Kuganathan, N., Selvanantharajah, N., Iyngaran, P., Abiman, P. & Chroneos, A., 7 Feb 2019, In : Journal of Applied Physics. 125, 5, 10 p., 054302.

Research output: Contribution to journalArticle

Open Access
File
heavy metals
cadmium
trapping
hazards
health
3 Citations (Scopus)
6 Downloads (Pure)

Defect, Diffusion and Dopant Properties of NaNiO2: Atomistic Simulation Study

Kaushalya, R., Iyngaran, P., Kuganathan, N. & Chroneos, A., 12 Aug 2019, In : Energies. 12, 16, 10 p., 3094.

Research output: Contribution to journalArticle

Open Access
File
Atomistic Simulation
Defects
Doping (additives)
Simulation Study
Vacancy
9 Downloads (Pure)
Open Access
File
Polymorphism
Cathodes
Sodium
Doping (additives)
Ions
12 Citations (Scopus)
18 Downloads (Pure)

Defect Chemistry and Li-ion Diffusion in Li2RuO3

Kuganathan, N., Kordatos, A. & Chroneos, A., 24 Jan 2019, In : Scientific Reports. 9, 1, 9 p., 550.

Research output: Contribution to journalArticle

Open Access
File
Lithium
Ions
Ion Exchange
Oxidation-Reduction
Cations
5 Citations (Scopus)
4 Downloads (Pure)

Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material

Kuganathan, N. & Chroneos, A., 25 Apr 2019, In : Materials. 12, 8, 10 p., 1348.

Research output: Contribution to journalArticle

Open Access
File
Cathodes
Ions
Vacancies
Defects
Doping (additives)
7 Citations (Scopus)
8 Downloads (Pure)

Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material

Kuganathan, N., Sgourou, E. N., Panayiotatos, Y. & Chroneos, A., 7 Apr 2019, In : Energies. 12, 7, 11 p., 1329.

Research output: Contribution to journalArticle

Open Access
File
Cathodes
Defects
Doping (additives)
Lithium
Vacancy
1 Citation (Scopus)
17 Downloads (Pure)

Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study

Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 4 Sep 2019, In : Materials. 12, 18, p. 1-11 11 p., 2851.

Research output: Contribution to journalArticle

Open Access
File
Doping (additives)
Defects
Ions
Activation energy
Electronic structure
12 Citations (Scopus)

Defects, dopants and Li-ion diffusion in Li2SiO3

Kuganathan, N., Tsoukalas, L. H. & Chroneos, A., 1 Jul 2019, In : Solid State Ionics. 335, p. 61-66 6 p.

Research output: Contribution to journalArticle

lithium
Doping (additives)
Ions
Defects
defects
10 Citations (Scopus)
10 Downloads (Pure)

Defects, dopants and Mg diffusion in MgTiO3

Kuganathan, N., Iyngaran, P., Vovk, R. & Chroneos, A., 13 Mar 2019, In : Scientific Reports. 9, 1, 9 p., 4394.

Research output: Contribution to journalArticle

Open Access
File
Doping (additives)
Defects
Cations
Dielectric properties
Magnesium
3 Downloads (Pure)

Defects, Lithium Ion Diffusion and Trivalent Dopants in Li2MnO2

Kuganathan, N., Ganeshalingam, S., Abiman, P. & Chroneos, A., 18 Feb 2019, In : Journal of Jaffna Science Association. 1, 1

Research output: Contribution to journalArticle

lithium
defects
ions
activation energy
lithium oxides
10 Citations (Scopus)
34 Downloads (Pure)

Defects, Lithium Mobility and Tetravalent Dopants in the Li3NbO4 Cathode Material

Kuganathan, N., Kordatos, A., Kelaidis, N. & Chroneos, A., 18 Feb 2019, In : Scientific Reports. 9, 1, 8 p., 2192.

Research output: Contribution to journalArticle

Open Access
File
electric batteries
lithium
cathodes
defects
ions
15 Citations (Scopus)
7 Downloads (Pure)

Defects and dopant properties of Li3V2(PO4)3

Kuganathan, N. & Chroneos, A., 23 Jan 2019, In : Scientific Reports. 9, 1, 8 p., 333.

Research output: Contribution to journalArticle

Open Access
File
Lithium
Ion Exchange
Electrodes
Phosphates
Ions
3 Citations (Scopus)
5 Downloads (Pure)

Diffusion and Dopant Activation in Germanium: Insights from Recent Experimental and Theoretical Results

Sgourou, E. N., Panayiotatos, Y., Vovk, R. V., Kuganathan, N. & Chroneos, A., 15 Jun 2019, In : Applied Sciences. 9, 12, 14 p., 2454.

Research output: Contribution to journalReview article

Open Access
File
Germanium
germanium
Chemical activation
Doping (additives)
activation
2 Downloads (Pure)

Dinitrogen activation by zirconium dimer loaded C60

Kuganathan, N., Fossati, P. C. M., Gkanas, E. & Chroneos, A., 31 May 2019, In : AIP Advances. 9, 5, 9 p., 055331.

Research output: Contribution to journalArticle

Open Access
File
Zirconium
Dimers
Chemical activation
Molecules
Nitrogen

Directed Molecular Stacking for Engineered Fluorescent Three-Dimensional Reduced Graphene Oxide and Coronene Frameworks

Mao, B., Cortezon-Tamarit, F., Ge, H., Kuganathan, N., Mirabello, V., Palomares, F., Köhn, K., Botchway, S. W., Calatayud, D. G. & Pascu, S., 4 Dec 2019, In : ChemistryOpen. 2019, 8, p. 1383-1398 16 p.

Research output: Contribution to journalArticle

Open Access
File
Graphite
Porphyrins
Oxides
Porosity
Pore size
2 Citations (Scopus)
2 Downloads (Pure)

Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Kuganathan, N. & Chroneos, A., 24 Mar 2019, In : Inorganica Chimica Acta. 488, p. 246-254 9 p.

Research output: Contribution to journalArticle

Open Access
File
Cadmium telluride
cadmium tellurides
Single-walled carbon nanotubes (SWCN)
Encapsulation
Nanocrystals
2 Citations (Scopus)

Encapsulation of heavy metals by a nanoporous complex oxide 12CaO · 7Al2 O3

Kuganathan, N., Grimes, R. W. & Chroneos, A., 23 Apr 2019, In : Journal of Applied Physics. 125, 16, 9 p., 165103.

Research output: Contribution to journalArticle

heavy metals
density functional theory
oxides
augmentation
energy
3 Downloads (Pure)

Impact of local composition on the energetics of E-centres in Si1−xGex alloys

Christopoulos, S., Kuganathan, N. & Chroneos, A., 26 Jul 2019, In : Scientific Reports. 9, 10849 (2019).

Research output: Contribution to journalArticle

Open Access
File
germanium alloys
silicon alloys
defects
silicon
germanium
10 Citations (Scopus)

Li3SbO4 lithium-ion battery material: Defects, lithium ion diffusion and tetravalent dopants

Kuganathan, N., Kordatos, A., Anurakavan, S., Iyngaran, P. & Chroneos, A., 1 Mar 2019, In : Materials Chemistry and Physics. 225, p. 34-41 8 p.

Research output: Contribution to journalArticle

Open Access
File
Lithium
electric batteries
lithium
Doping (additives)
Ions
2 Citations (Scopus)
23 Downloads (Pure)

Mg6MnO8 as a Magnesium-Ion Battery Material: Defects, Dopants and Mg-Ion Transport

Kuganathan, N., Gkanas, E. & Chroneos, A., 21 Aug 2019, In : Energies. 12, 17, 9 p., 3213.

Research output: Contribution to journalArticle

Open Access
File
Ion Transport
Magnesium
Battery
Defects
Doping (additives)
8 Citations (Scopus)

Na3V(PO4)2 cathode material for Na ion batteries: Defects, dopants and Na diffusion

Kuganathan, N. & Chroneos, A., Aug 2019, In : Solid State Ionics. 336, p. 75-79 5 p.

Research output: Contribution to journalArticle

electric batteries
Cathodes
cathodes
Doping (additives)
Ions
1 Downloads (Pure)

Stability of Coinage Metals Interacting with C60

Kuganathan, N., Srikaran, R. & Chroneos, A., 18 Oct 2019, In : Nanomaterials. 9, 10, p. 1-13 13 p., 1484.

Research output: Contribution to journalArticle

Open Access
File
Coinage
Encapsulation
Metals
Fullerenes
Adsorption
1 Citation (Scopus)
6 Downloads (Pure)

Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

Kuganathan, N. & Chroneos, A., 30 May 2019, In : Nanomaterials. 9, 6, 12 p., 816.

Research output: Contribution to journalArticle

Open Access
File
technetium
encapsulation
nuclear weapons testing
oxide
nuclear accident
1 Citation (Scopus)

The encapsulation selectivity for anionic fission products imparted by an electride

Kuganathan, N., Chroneos, A. & Grimes, R. W., 20 Sep 2019, In : Scientific Reports. 9, 1, 11 p., 13612.

Research output: Contribution to journalArticle

Open Access
File
Fission products
Encapsulation
Dimers
Anions
Atoms
6 Downloads (Pure)

Theoretical Modeling of Defects, Dopants, and Diffusion in the Mineral Ilmenite

Kuganathan, N., Srikaran, R., Fossati, P. C. M. & Chroneos, A., 4 Oct 2019, In : minerals. 9, 10, 13 p., 610.

Research output: Contribution to journalArticle

Open Access
File
ilmenite
minerals
defects
ions
cations
1 Citation (Scopus)

Thermal and diffusional properties of (Th,Np)O2 and (U,Np)O2 mixed oxides

Ghosh, P. S., Arya, A., Kuganathan, N. & Grimes, R. W., 1 Aug 2019, In : Journal of Nuclear Materials. 521, p. 89-98 10 p.

Research output: Contribution to journalArticle

mixed oxides
Oxides
Thermal conductivity
thermodynamic properties
thermal conductivity
2018
18 Citations (Scopus)

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 journalArticle

Lithium
Vacancies
lithium
Defects
defects
18 Citations (Scopus)
12 Downloads (Pure)

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 journalArticle

Open Access
File
lithium
defects
activation energy
lithium batteries
cathodes
17 Citations (Scopus)
7 Downloads (Pure)

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 journalArticle

Open Access
File
Sodium
Manganese
Cations
Electrodes
Ions
8 Citations (Scopus)
4 Downloads (Pure)

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 journalArticle

Open Access
File
Encapsulation
Discrete Fourier transforms
Nanocrystals
Nanotubes
Glucans
6 Downloads (Pure)

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 journalArticle

Open Access
File
Helium
Vacancies
helium
trapping
Atoms
14 Citations (Scopus)
28 Downloads (Pure)

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 journalArticle

Open Access
File
electric batteries
lithium
cathodes
defects
ions
18 Citations (Scopus)
8 Downloads (Pure)

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 journalArticle

Open Access
File
Lithium
Ions
Ion Exchange
Cations
Electrodes
5 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 journalArticle

Open Access
File
Rhenium
Sulfonamides
rhenium
Synchrotrons
Discrete Fourier transforms
2 Citations (Scopus)

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 journalArticle

Phase stability
mixed oxides
Oxides
Electronic structure
elastic properties
8 Citations (Scopus)
6 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 journalArticle

Open Access
File
Fission products
Encapsulation
Atoms
Molecules
Fullerenes
2017
3 Citations (Scopus)
5 Downloads (Pure)

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 journalArticle

Open Access
File
Thoria
Thorium Dioxide
Halogens
thorium
dioxides
7 Citations (Scopus)
5 Downloads (Pure)

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 journalArticle

Open Access
File
Thoria
Vacancies
fission
Gases
gases
5 Citations (Scopus)
9 Downloads (Pure)

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 journalArticle

Open Access
File
Carbon Nanotubes
Porphyrins
Single-walled carbon nanotubes (SWCN)
Self assembly
Optical microscopy

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 journalComment/debate

Carbon Nanotubes
Porphyrins
Single-walled carbon nanotubes (SWCN)
Self assembly
Optical microscopy
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 journalArticle

Open Access
Lattice constants
Molecular dynamics
Density functional theory
Anions
lattice parameters
16 Citations (Scopus)

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 journalArticle

Open Access
Density functional theory
Molecular dynamics
Actinoid Series Elements
molecular dynamics
density functional theory
15 Citations (Scopus)
17 Downloads (Pure)

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 journalArticle

Open Access
File
mixed oxides
Oxides
Melting
melting
Molecular dynamics