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  • 2020
  • 2019
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  • Amir Karton
2020

The adsorption and migration behavior of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene

Olsson, E., Hussain, T., Karton, A. & Cai, Q., 15 Aug 2020, In : Carbon. 163, p. 276-287 12 p.

Research output: Contribution to journalArticle

2019

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

2 Citations (Scopus)
2016

Can DFT and ab initiomethods describe all aspects of the potential energy surface of cycloreversion reactions?

Yu, L., Sarrami Foroushani, F., O'Reilly, R. J. & Karton, A., Jan 2016, In : Molecular Physics. 114, 1, p. 21-33

Research output: Contribution to journalArticle

Open Access
File
16 Citations (Scopus)
291 Downloads (Pure)
2017

Computational design of bio-inspired carnosine-based HOBr antioxidants

Sarrami, F., Yu, L-J. & Karton, A., 1 Oct 2017, In : Journal of Computer-Aided Molecular Design. 31, 10, p. 905-913 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Sulphuric acid-catalysed formation of hemiacetal from glyoxal and ethanol

Sarrami, F., Yu, L. J., Wan, W. & Karton, A., 1 May 2017, In : Chemical Physics Letters. 675, p. 27-34 8 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2019

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

2016

Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties

Yu, L., Wan, W. & Karton, A., 30 Nov 2016, In : Chemical Physics. 480, p. 23-35 13 p.

Research output: Contribution to journalArticle

Open Access
File
5 Citations (Scopus)
120 Downloads (Pure)

-, a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods

Kaupp, M., Karton, A. & Bischoff, F. A., 2016, In : Journal of Chemical Theory and Computation. 12, 8, p. 3796-3806

Research output: Contribution to journalArticle

11 Citations (Scopus)

Heats of Formation of Platonic Hydrocarbon Cages by Means of High-Level Thermochemical Procedures

Karton, A., Schreiner, P. R. & Martin, J. M. L., 5 Jan 2016, In : Journal of Computational Chemistry. 37, 1, p. 49-58

Research output: Contribution to journalArticle

Open Access
File
31 Citations (Scopus)
349 Downloads (Pure)
2019

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

18 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

9 Citations (Scopus)
2016

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

Spackman, P. R., Jayatilaka, D. & Karton, A., 12 Sep 2016, In : Journal of Chemical Physics. 145, 10, p. 104101-1 - 104101-10

Research output: Contribution to journalArticle

Open Access
File
17 Citations (Scopus)
293 Downloads (Pure)
2018
Open Access
File
2 Citations (Scopus)
14 Downloads (Pure)

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

9 Citations (Scopus)
2019

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

8 Citations (Scopus)
2018

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

1 Citation (Scopus)
2019

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

2 Citations (Scopus)

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

2016

Parapheromones for Thynnine Wasps

Bohman, B., Karton, A., Dixon, R. C. M., Barrow, R. A. & Peakall, R., Jan 2016, In : Journal of Chemical Ecology. 42, 1, p. 17-23

Research output: Contribution to journalArticle

8 Citations (Scopus)
2017
12 Citations (Scopus)
2016

Restricted-Open-Shell G4(MP2)-Type Procedures

Chan, B., Karton, A., Raghavachari, K. & Radom, L., 24 Nov 2016, In : The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 46, p. 9299-9304 6 p.

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
211 Downloads (Pure)
2018

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

15 Citations (Scopus)
2019

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

4 Citations (Scopus)
2020

Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping

Panigrahi, P., Kumar, A., Karton, A., Ahuja, R. & Hussain, T., 24 Jan 2020, In : International Journal of Hydrogen Energy. 45, 4, p. 3035-3045 11 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
2019

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

5 Citations (Scopus)
2018

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

3 Citations (Scopus)
2016
51 Citations (Scopus)
2018
10 Citations (Scopus)
2019

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

15 Citations (Scopus)
2018

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

2016
Open Access
File
8 Citations (Scopus)
189 Downloads (Pure)
2018

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

27 Citations (Scopus)
2017

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

Karton, A., Sylvetsky, N. & Martin, J. M. L., 15 Sep 2017, In : Journal of Computational Chemistry. 38, 24, p. 2063-2075 13 p.

Research output: Contribution to journalArticle

42 Citations (Scopus)
2020

Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure

Hussain, T., Sajjad, M., Singh, D., Bae, H., Lee, H., Larsson, J. A., Ahuja, R. & Karton, A., 15 Aug 2020, In : Carbon. 163, p. 213-223 11 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
2019

Elemental substitution of two-dimensional transition metal dichalcogenides (MoSe2 and MoTe2): Implications for enhanced gas sensing

Panigrahi, P., Hussain, T., Karton, A. & Ahuja, R., 30 Sep 2019, In : ACS Sensors.

Research output: Contribution to journalArticle

7 Citations (Scopus)
2017

Sol-Gel auto-combustion synthesis and physicochemical properties of BaAl2O4 nanoparticles; electrochemical hydrogen storage performance and density functional theory

Salehabadi, A., Salavati-Niasari, M., Sarrami, F. & Karton, A., 1 Dec 2017, In : Renewable Energy. 114, p. 1419-1426 8 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)
2018
6 Citations (Scopus)
2 Citations (Scopus)
2016

To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement

Lin, C. R., Yu, L. J., Li, S. & Karton, A., 16 Aug 2016, In : Chemical Physics Letters. 659, p. 100-104

Research output: Contribution to journalArticle

Open Access
File
5 Citations (Scopus)
156 Downloads (Pure)
2017

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
7 Citations (Scopus)

Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase

Yu, L., Golden, E. A., Chen, N., Zhao, Y., Vrielink, A. & Karton, A., 8 Dec 2017, In : Scientific Reports. 7, 13 p., 17265.

Research output: Contribution to journalArticle

Open Access
6 Citations (Scopus)