• The University of Western Australia (M310), 35 Stirling Highway,

    6009 Perth

    Australia

  • 4415 Citations
  • 36 h-Index
20042021
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Research Output 2004 2019

  • 4415 Citations
  • 36 h-Index
  • 135 Article
  • 1 Editorial
  • 1 Doctoral Thesis
2019
2 Citations (Scopus)

A Computational Foray into the Mechanism and Catalysis of the Adduct Formation Reaction of Guanine with Crotonaldehyde

Kroeger, A. A. & Karton, A., 5 Feb 2019, In : Journal of Computational Chemistry. 40, 4, p. 630-637 8 p.

Research output: Contribution to journalArticle

Orbits
Molecules
molecules
dissociation
scalars
11 Citations (Scopus)

Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects

Sun, S., Hussain, T., Zhang, W. & Karton, A., 30 Aug 2019, In : Applied Surface Science. 486, p. 52-57 6 p.

Research output: Contribution to journalArticle

Volatile Organic Compounds
Point defects
Volatile organic compounds
Monolayers
Sensors
1 Citation (Scopus)

Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines

Carroll, L., Karton, A., Radom, L., Davies, M. J. & Pattison, D. I., Mar 2019, In : Chemical Research in Toxicology. 32, 3, p. 513-525 13 p.

Research output: Contribution to journalArticle

Catalysis by Pure Graphene-From Supporting Actor to Protagonist through Shape Complementarity

Kroeger, A. A. & Karton, A., 6 Sep 2019, In : The Journal of Organic Chemistry. 84, 17, p. 11343-11347 5 p.

Research output: Contribution to journalArticle

Graphite
Catalysis
Catalyst supports
Discrete Fourier transforms
Catalysts
Lactams
Density functional theory
semipinacol
4 Citations (Scopus)

Efficient and selective sensing of nitrogen-containing gases by Si 2 BN nanosheets under pristine and pre-oxidized conditions

Hussain, T., Singh, D., Gupta, S. K., Karton, A., Sonvane, Y. & Ahuja, R., 1 Mar 2019, In : Applied Surface Science. 469, p. 775-780 6 p.

Research output: Contribution to journalArticle

Nanosheets
Nitrogen
Gases
Monolayers
Adsorption
1 Citation (Scopus)
Transition metals
Substitution reactions
Gases
transition metals
substitutes
7 Citations (Scopus)

Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets

Hussain, T., Mortazavi, B., Bae, H., Rabczuk, T., Lee, H. & Karton, A., 1 Jun 2019, In : Carbon. 147, p. 199-205 7 p.

Research output: Contribution to journalArticle

Light Metals
Light metals
Boron
Nanosheets
Hydrogen storage
1 Citation (Scopus)

Experimental and Theoretical Study of the Chemical Network of the Hydrogenation of NO on Interstellar Dust Grains

Thanh Nguyen, N., Talbi, D., Congiu, E., Baouche, S., Karton, A., Loison, J. C. & Dulieu, F., Jul 2019, In : ACS Earth and Space Chemistry. 3, 7, p. 1196-1207 23 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

Chan, B., Karton, A. & Raghavachari, K., 13 Aug 2019, In : Journal of Chemical Theory and Computation. 15, 8, p. 4478-4484 7 p.

Research output: Contribution to journalArticle

Radon
radon
Chemical elements
Peptides
composite materials
10 Citations (Scopus)

Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system

Hu, J., Sarrami, F., Li, H., Zhang, G., Stubbs, K. A., Lacey, E., Stewart, S. G., Karton, A., Piggott, A. M. & Chooi, Y-H., 7 Feb 2019, In : Chemical Science. 10, 5, p. 1457-1465 9 p.

Research output: Contribution to journalArticle

Open Access

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

Thomas, S. P., Grosjean, A., Flematti, G. R., Karton, A., Sobolev, A. N., Edwards, A. J., Piltz, R. O., Iversen, B. B., Koutsantonis, G. A. & Spackman, M. A., 22 Jul 2019, In : Angewandte Chemie - International Edition. 58, 30, p. 10255-10259 5 p.

Research output: Contribution to journalArticle

Hydrochlorothiazide
Habits
Nucleation
Crystals
Observation
Density Functional
Density functional theory
Thermodynamics
Kinetics
Root mean square deviation

Macromolecular approach for targeted radioimmunotherapy in non-Hodgkin's lymphoma

Hee, C., Ho, D., Karton, A., Nealon, G., Kretzmann, J. A., Norret, M. & Iyer, K. S., 1 Jan 2019, In : Chemical Communications. 55, 96, p. 14506-14509 4 p.

Research output: Contribution to journalArticle

Lutetium
Immunoconjugates
Radioisotopes
Antibodies
Medicine
6 Citations (Scopus)

Metal functionalized inorganic nano-sheets as promising materials for clean energy storage

Alhameedi, K., Karton, A., Jayatilaka, D. & Hussain, T., 31 Mar 2019, In : Applied Surface Science. 471, p. 887-892 6 p.

Research output: Contribution to journalArticle

Binding energy
Energy storage
Metals
Doping (additives)
Alkali Metals
1 Citation (Scopus)

Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder

Karton, A., Waite, S. L. & Page, A. J., 1 Oct 2019, In : Journal of Physical Chemistry A. 123, 1, p. 257-266 10 p.

Research output: Contribution to journalArticle

Fullerenes
Ladders
Isomerization
Discrete Fourier transforms
ladders
2 Citations (Scopus)

Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions

Alhameedi, K., Hussain, T., Bae, H., Jayatilaka, D., Lee, H. & Karton, A., 1 Nov 2019, In : Carbon. 152, p. 344-353 10 p.

Research output: Contribution to journalArticle

Nanosheets
Hydrogen storage
Metals
Defects
Doping (additives)
1 Citation (Scopus)

Sensitivity enhancement of stanene towards toxic SO2 and H2S

Vovusha, H., Hussain, T., Sajjad, M., Lee, H., Karton, A., Ahuja, R. & Schwingenschlögl, U., 30 Nov 2019, In : Applied Surface Science. 495, 143622.

Research output: Contribution to journalArticle

Poisons
Gases
augmentation
sensitivity
Vacancies
3 Citations (Scopus)

Spontaneous shape and phase control of colloidal ZnSe nanocrystals by tailoring Se precursor reactivity

Chen, W., Karton, A., Hussian, T., Javaid, S., Wang, F., Pang, Y. & Jia, G., 14 May 2019, In : CrystEngComm. 21, 18, p. 2955-2961 7 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Tailoring the capability of carbon nitride (C3N) nanosheets toward hydrogen storage upon light transition metal decoration

Faye, O., Hussain, T., Karton, A. & Szpunar, J., 15 Feb 2019, In : Nanotechnology. 30, 7, 12 p., 075404.

Research output: Contribution to journalArticle

Light metals
Carbon nitride
Nanosheets
Hydrogen storage
Transition metals
1 Citation (Scopus)

Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory

Thimmakondu, V. S., Ulusoy, I., Wilson, A. K. & Karton, A., 1 Aug 2019, In : The journal of physical chemistry. A. 123, 30, p. 6618-6627 10 p.

Research output: Contribution to journalArticle

carbenes
Isomers
isomers
interstellar chemistry
Microwave spectroscopy
Thermochemistry
Guanine
Enthalpy
Composite materials
Gases

Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods

Kroeger, A. A. & Karton, A., 27 May 2019, In : Structural Chemistry.

Research output: Contribution to journalArticle

Thermochemistry
thermochemistry
Sulfides
Phosphorus
phosphorus
6 Citations (Scopus)

Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control

Liu, J., Yu, L., Yue, G., Wang, N., Cui, Z., Hou, L., Li, J., Li, Q., Karton, A., Cheng, Q., Jiang, L. & Zhao, Y., 21 Mar 2019, In : Advanced Functional Materials. 29, 12, 1808501.

Research output: Contribution to journalArticle

Graphite
regularity
Graphene
graphene
membranes
1 Citation (Scopus)

Toward Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective

Wylie, L., Oyaizu, K., Karton, A., Yoshizawa-Fujita, M. & Izgorodina, E. I., 4 Mar 2019, In : ACS Sustainable Chemistry and Engineering. 7, 5, p. 5367-5375 17 p.

Research output: Contribution to journalArticle

2018
1 Citation (Scopus)

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers

Waite, S. L., Chan, B., Karton, A. & Page, A. J., 24 May 2018, In : Journal of Physical Chemistry A. 122, 20, p. 4768-4777 10 p.

Research output: Contribution to journalArticle

Isomers
isomers
Kinetics
kinetics
Fullerenes
4 Citations (Scopus)
Hydrogen
Troposphere
Hydrocarbons
acids
Acids
3 Citations (Scopus)
68 Downloads (Pure)

A Computational Investigation of the Uncatalysed and Water-Catalysed Acyl Rearrangements in Ingenol Esters

Kroeger, A. A. & Karton, A., 1 Jan 2018, In : Australian Journal of Chemistry. 71, 4, p. 212-221 10 p.

Research output: Contribution to journalArticle

Open Access
File
Esters
Proton transfer
Cyclization
Water
Density functional theory
6 Citations (Scopus)

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

Alhameedi, K., Karton, A., Jayatilaka, D. & Thomas, S., Sep 2018, In : IUCrJ. 5, 5, p. 635-646

Research output: Contribution to journalArticle

Open Access
Chalcogens
Halogens
Charge transfer
charge transfer
Atoms
3 Citations (Scopus)

Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?

Karton, A. & McKemmish, L. K., 1 Jan 2018, In : Australian Journal of Chemistry. 71, 10, p. 804-810 7 p.

Research output: Contribution to journalArticle

Beryllium
Potential energy surfaces
Dimers
Density functional theory
Binding energy
1 Citation (Scopus)
Carbon clusters
Thermochemistry
thermochemistry
Isomerization
isomerization

Celebrating Professor Graham Chandler's 80th Birthday

Karton, A., Koutsantonis, G. & Spackman, M., 2018, In : Australian Journal of Chemistry. 71, 4, p. 201-202 2 p.

Research output: Contribution to journalEditorial

7 Citations (Scopus)

Covalency and Ionicity Do Not Oppose Each Other—Relationship Between Si−O Bond Character and Basicity of Siloxanes

Fugel, M., Hesse, M. F., Pal, R., Beckmann, J., Jayatilaka, D., Turner, M. J., Karton, A., Bultinck, P., Chandler, G. S. & Grabowsky, S., 12 Oct 2018, In : Chemistry - A European Journal. 24, 57, p. 15275-15286 12 p.

Research output: Contribution to journalArticle

Siloxanes
Alkalinity
Hydrogen bonds
Molecules
Minerals
8 Citations (Scopus)
41 Downloads (Pure)

Drastic Improvement in Gas-Sensing Characteristics of Phosphorene Nanosheets under Vacancy Defects and Elemental Functionalization

Kaewmaraya, T., Ngamwongwan, L., Moontragoon, P., Karton, A. & Hussain, T., 6 Sep 2018, In : Journal of Physical Chemistry C. 122, 35, p. 20186-20193 8 p.

Research output: Contribution to journalArticle

Open Access
File
Nanosheets
Vacancies
Gases
Defects
defects
17 Citations (Scopus)

Dy3Al2(AlO4)3 ceramic nanogarnets: Sol-gel auto-combustion synthesis, characterization and joint experimental and computational structural analysis for electrochemical hydrogen storage performances

Salehabadi, A., Sarrami Foroushani, F., Salavati-Niasari, M., Gholami, T., Spagnoli, D. & Karton, A., 5 May 2018, In : Journal of Alloys & Compounds. 744, p. 574-582 8 p.

Research output: Contribution to journalArticle

Combustion synthesis
Hydrogen storage
Structural analysis
Sol-gels
Metals
6 Citations (Scopus)
22 Downloads (Pure)

From High-Energy C7H2 Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known Carbene

Thirumoorthy, K., Karton, A. & Thimmakondu, V. S., 21 Nov 2018, In : Journal of Physical Chemistry A. 122, 46, p. 9054-9064 11 p.

Research output: Contribution to journalArticle

Open Access
File
carbenes
Isomers
Carbon
isomers
Atoms
4 Citations (Scopus)

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: An efficient way to store CO2

Hussain, T., Vovusha, H., Kaewmaraya, T., Karton, A., Amornkitbamrung, V. & Ahuja, R., 6 Aug 2018, In : Nanotechnology. 29, 41, 415502.

Research output: Contribution to journalArticle

Carbon nitride
Transition metals
Doping (additives)
Adsorption
Sorbents
1 Citation (Scopus)

Mechanistic insights into the water-catalysed ring-opening reaction of vitamin E by means of double-hybrid density functional theory

Sarrami, F., Kroeger, A. A. & Karton, A., 16 Sep 2018, In : Chemical Physics Letters. 708, p. 123-129 7 p.

Research output: Contribution to journalArticle

tocopherol
antioxidants
Vitamin E
Density functional theory
Tocopherols
3 Citations (Scopus)

MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems

Klawohn, S., Kaupp, M. & Karton, A., 10 Jul 2018, In : Journal of Chemical Theory and Computation. 14, 7, p. 3512-3523 12 p.

Research output: Contribution to journalArticle

functionals
Oxides
Screening
screening
Gases
5 Citations (Scopus)
59 Downloads (Pure)

Post-CCSD(T) contributions to total atomization energies in multireference systems

Karton, A., 21 Jul 2018, In : Journal of Chemical Physics. 149, 3, 034102.

Research output: Contribution to journalArticle

Open Access
File
atomizing
Atomization
Extrapolation
extrapolation
Molecules
5 Citations (Scopus)
Mass spectrometry
mass spectroscopy
fragments
Molecules
Pheromones
2 Citations (Scopus)
mass spectra
electron impact
fragmentation
Electrons
predictions
2 Citations (Scopus)
216 Downloads (Pure)
Open Access
File
Caladenia
semiochemical
semiochemicals
Spiders
Pheromones
8 Citations (Scopus)
Graphite
Encapsulation
Oxides
Graphene
Density functional theory
6 Citations (Scopus)

The High Performance of Choline Arginate for Biomass Pretreatment Is Due to Remarkably Strong Hydrogen Bonding by the Anion

Karton, A., Brunner, M., Howard, M. J., Warr, G. G. & Atkin, R., 5 Mar 2018, In : ACS Sustainable Chemistry and Engineering. 6, 3, p. 4115-4121 7 p.

Research output: Contribution to journalArticle

Choline
Anions
anion
Hydrogen bonds
Biomass
3 Citations (Scopus)

The quest for the carbene bent-pentadiynylidene isomer of C5H2

Thimmakondu, V. S. & Karton, A., 14 Nov 2018, In : Chemical Physics. 515, p. 411-417 7 p.

Research output: Contribution to journalArticle

carbenes
Isomers
isomers
Dipole moment
Vibrational spectra
12 Citations (Scopus)

The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

Kesharwani, M. K., Karton, A., Sylvetsky, N. & Martin, J. M. L., 1 Jan 2018, In : Australian Journal of Chemistry. 71, 4, p. 238-248 11 p.

Research output: Contribution to journalArticle

Costs
2017
4 Citations (Scopus)

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

Golden, E., Yu, L. J., Meilleur, F., Blakeley, M. P., Duff, A. P., Karton, A. & Vrielink, A., 18 Jan 2017, In : Scientific Reports. 7, p. 12 12 p., 40517.

Research output: Contribution to journalArticle

Open Access
Cholesterol Oxidase
Hydrogen
Oxidation-Reduction
Oxidoreductases
Nitrogen