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  • 2020
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Author

  • Amir Karton

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)

Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries

Hussain, T., Olsson, E., Alhameedi, K., Cai, Q. & Karton, A., 7 May 2020, In : Journal of Physical Chemistry C. 124, 18, p. 9734-9745 12 p.

Research output: Contribution to journalArticle

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
10 Citations (Scopus)
75 Downloads (Pure)

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)

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)

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)

Energetic and spectroscopic properties of the low-lying C7H2 isomers: A high-level Ab initio perspective

Thimmakondu, V. S. & Karton, A., 21 Jul 2017, In : Physical Chemistry Chemical Physics. 19, 27, p. 17685-17697 13 p.

Research output: Contribution to journalArticle

Open Access
9 Citations (Scopus)

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)

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

11 Citations (Scopus)
Open Access

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)

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
16 Citations (Scopus)
109 Downloads (Pure)

Criegee intermediate decomposition pathways for the formation of o-toluic acid and 2-methylphenylformate

Lakmuang, C., Kroeger, A. A. & Karton, A., Jun 2020, In : Chemical Physics Letters. 748, 137399.

Research output: Contribution to journalArticle

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)

Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene a-phellandrene

Mackenzie-Rae, F. A., Karton, A. & Saunders, S. M., 26 Sep 2016, In : Physical Chemistry Chemical Physics. 18, 40, p. 27991-28002 12 p.

Research output: Contribution to journalArticle

Open Access
File
9 Citations (Scopus)
316 Downloads (Pure)

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)

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)

Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization

Tonkin, S. J., Gibson, C. T., Campbell, J. A., Lewis, D. A., Karton, A., Hasell, T. & Chalker, J. M., 7 Jun 2020, In : Chemical Science. 11, 21, p. 5537-5546 10 p.

Research output: Contribution to journalArticle

Open Access

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

Open Access
File
2 Citations (Scopus)
14 Downloads (Pure)

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

2 Citations (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

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

3 Citations (Scopus)

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)

Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2Xn π–π complexes?

Vamhindi, B. S. D. R. & Karton, A., 17 Aug 2017, In : Chemical Physics. 493, p. 12-19 8 p.

Research output: Contribution to journalArticle

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
8 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

25 Citations (Scopus)

Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation

Liu, J., Wang, N., Yu, L. J., Karton, A., Li, W., Zhang, W., Guo, F., Hou, L., Cheng, Q., Jiang, L., Weitz, D. A. & Zhao, Y., 1 Dec 2017, In : Nature Communications. 8, 1, 2011.

Research output: Contribution to journalArticle

Open Access
62 Citations (Scopus)

Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds

Yu, L. J., Dale, S. G., Chan, B. & Karton, A., 1 Mar 2020, In : Chemical Physics. 531, 110676.

Research output: Contribution to journalArticle

1 Citation (Scopus)
51 Citations (Scopus)
3 Citations (Scopus)

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)
294 Downloads (Pure)

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)
22 Citations (Scopus)

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
3 Citations (Scopus)
101 Downloads (Pure)
6 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

2 Citations (Scopus)
94 Citations (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

1 Citation (Scopus)

-, 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)