High-level quantum chemistry: From theory to applications

2025

Post-CCSD(T) Thermochemistry of Chlorine Fluorides as a Challenging Test Case for Evaluating Density Functional Theory and Composite Ab Initio Methods

Karton, A., Haasler, M. & Kaupp, M., 1 Feb 2025, In: ChemPhysChem. 26, 3, 12 p., e202400750.

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

2024

Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane

Weh, M., Kroeger, A. A., Anhalt, O., Karton, A. & Würthner, F., 14 Jan 2024, In: Chemical Science. 15, 2, p. 609-617 9 p.

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

Open Access

3 Citations (Scopus)

2023

π-π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π-System of a Perylene Bisimide Cyclophane

Weh, M., Kroeger, A. A., Shoyama, K., Grüne, M., Karton, A. & Würthner, F., 2 May 2023, In: Angewandte Chemie - International Edition. 62, 19, 10 p., e202301301.

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

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12 Citations (Scopus)

2022

Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method

Chan, B. & Karton, A., 5 Aug 2022, In: Journal of Computational Chemistry. 43, 21, p. 1394 - 1402 9 p.

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

24 Citations (Scopus)

Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C₆₀ isomers

Aghajamali, A. & Karton, A., 14 Aug 2022, In: Journal of Applied Physics. 132, 6, 064302.

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

1 Citation (Scopus)

Correlation between the energetic and thermal properties of C₄₀ fullerene isomers: An accurate machine-learning force field study

Aghajamali, A. & Karton, A., Apr 2022, In: Micro and Nano Engineering. 14, 100105.

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

Open Access

6 Citations (Scopus)

From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C₅H₂Carbene

Karton, A. & Thimmakondu, V. S., 28 Apr 2022, In: Journal of Physical Chemistry A. 126, 16, p. 2561-2568 8 p.

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

Open Access

13 Citations (Scopus)

Fullerenes Pose a Strain on Hybrid Density Functional Theory

Karton, A., 19 Jul 2022, In: Journal of Physical Chemistry A. 126, 29, p. 4709-4720 12 p.

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

9 Citations (Scopus)

Graphene-induced planarization of cyclooctatetraene derivatives

Kroeger, A. A. & Karton, A., 15 Jan 2022, In: Journal of Computational Chemistry. 43, 2, p. 96-105 10 p.

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

Open Access

9 Citations (Scopus)

Perylene Bisimide Cyclophanes as Biaryl Enantiomerization Catalysts-Explorations into π-πCatalysis and Host-Guest Chirality Transfer

Kroeger, A. A. & Karton, A., 6 May 2022, In: Journal of Organic Chemistry. 87, 9, p. 5485-5496 12 p.

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

6 Citations (Scopus)

S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods

Santra, G., Semidalas, E., Mehta, N., Karton, A. & Martin, J. M. L., 11 Oct 2022, In: Physical Chemistry Chemical Physics. 24, 41, p. 25555-25570 16 p.

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

Open Access

25 Citations (Scopus)

Shapeshifting radicals

Karton, A., 1 Jan 2022, In: Chemical Physics. 552, 111373.

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

2 Citations (Scopus)

Superior performance of the machine-learning GAP force field for fullerene structures

Aghajamali, A. & Karton, A., Apr 2022, In: Structural Chemistry. 33, 2, p. 505-510 6 p.

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

8 Citations (Scopus)

The duhka of DFT: A noble path to better functionals via a point electron approximation for the exchange-correlation hole

Jayatilaka, D. & Karton, A., 28 Mar 2022, (E-pub ahead of print) In: Australian Journal of Chemistry. 5 p.

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

Open Access

2 Citations (Scopus)

Tightening the Screws: The Importance of Tight d Functions in Coupled-Cluster Calculations up to the CCSDT(Q) Level

Karton, A., 7 Nov 2022, In: Journal of Physical Chemistry A. 126, 45, p. 8544-8555 12 p.

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

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6 Citations (Scopus)

28 Downloads (Pure)

π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations

Karton, A., 1 Sept 2022, In: Chemical Physics. 561, 111606.

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

10 Citations (Scopus)

2021

Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective

Karton, A. & Chan, B., 18 Aug 2021, In: Journal of Chemical and Engineering Data. 66, 9, p. 3453-3462 10 p.

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

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15 Citations (Scopus)

77 Downloads (Pure)

Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules?

Karton, A., 1 Jan 2021, In: Chemical Physics. 540, 111013.

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

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17 Citations (Scopus)

53 Downloads (Pure)

Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?

Aghajamali, A. & Karton, A., 16 Sept 2021, In: Chemical Physics Letters. 779, 138853.

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

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13 Citations (Scopus)

51 Downloads (Pure)

Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions

Aghajamali, A. & Karton, A., Nov 2021, In: Australian Journal of Chemistry. 74, 10, p. 709-714 6 p.

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

Open Access

8 Citations (Scopus)

Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization

Liu, Z., Hussain, T., Karton, A. & Er, S., 1 Aug 2021, In: Applied Surface Science. 556, 149709.

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

Open Access

26 Citations (Scopus)

2 Downloads (Pure)

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures

Karton, A. & Spackman, P. R., 15 Aug 2021, In: Journal of Computational Chemistry. 42, 22, p. 1590-1601 12 p.

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

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61 Citations (Scopus)

110 Downloads (Pure)

Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: A Combined Spectroscopic and Computational Study

Thenarukandiyil, R., Paenurk, E., Wong, A., Fridman, N., Karton, A., Carmieli, R., Ménard, G., Gershoni-Poranne, R. & De Ruiter, G., 6 Dec 2021, In: Inorganic Chemistry. 60, 23, p. 18296-18306 11 p.

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

Open Access

6 Citations (Scopus)

Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration

Garhwal, S., Kroeger, A. A., Thenarukandiyil, R., Fridman, N., Karton, A. & De Ruiter, G., 4 Jan 2021, In: Inorganic Chemistry. 60, 1, p. 494-504 11 p.

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

Open Access

17 Citations (Scopus)

Mechanistic insights into the autocatalyzed rearrangement of 2-bromooxazolines to 2-bromoisocyanates by means of high-level quantum chemical methods

Baroudi, A. & Karton, A., Sept 2021, In: Journal of Physical Organic Chemistry. 34, 9, e4214.

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

Novel green phosphorene as a superior chemical gas sensing material

Kaewmaraya, T., Ngamwongwan, L., Moontragoon, P., Jarernboon, W., Singh, D., Ahuja, R., Karton, A. & Hussain, T., 5 Jan 2021, In: Journal of Hazardous Materials. 401, 123340.

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

90 Citations (Scopus)

Perylene bisimide cyclophanes as receptors for planar transition structures-catalysis of stereoinversions by shape-complementarity and noncovalent π-π Interactions

Kroeger, A. A. & Karton, A., 21 Aug 2021, In: Organic Chemistry Frontiers. 8, 16, p. 4408-4418 11 p.

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

Open Access

8 Citations (Scopus)

Polycyclic aromatic hydrocarbons: From small molecules through nano-sized species towards bulk graphene

Chan, B. & Karton, A., 28 Aug 2021, In: Physical Chemistry Chemical Physics. 23, 32, p. 17713-17723 11 p.

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

20 Citations (Scopus)

Quantum mechanical tunnelling: The missing term to achieve sub-kJ mol^-1barrier heights

Kozuch, S., Schleif, T. & Karton, A., 14 May 2021, In: Physical Chemistry Chemical Physics. 23, 18, p. 10888-10898 11 p.

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

17 Citations (Scopus)

Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases

Ngoipala, A., Kaewmaraya, T., Hussain, T. & Karton, A., 30 Jan 2021, In: Applied Surface Science. 537, 147711.

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

12 Citations (Scopus)

π–π Catalysis in Carbon Flatland—Flipping [8]Annulene on Graphene

Kroeger, A. A. & Karton, A., 15 Feb 2021, In: Chemistry - A European Journal. 27, 10, p. 3420-3426 7 p.

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

Open Access

11 Citations (Web of Science)

2020

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 journal › Article › peer-review

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12 Citations (Scopus)

48 Downloads (Pure)

Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions

Karton, A., 3 Sept 2020, In: The journal of physical chemistry. A. 124, 35, p. 6977-6985 9 p.

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18 Citations (Scopus)

66 Downloads (Pure)

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 journal › Article › peer-review

Open Access

117 Citations (Scopus)

Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab initio methods

Karton, A., 16 Nov 2020, In: Chemical Physics Letters. 759, 138018.

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

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7 Citations (Scopus)

43 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 journal › Article › peer-review

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54 Downloads (Pure)

Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies

Karton, A., 14 Jul 2020, In: The Journal of Chemical Physics. 153, 2, 1 p., 024102.

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

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16 Citations (Scopus)

116 Downloads (Pure)

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 journal › Article › peer-review

Open Access

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33 Citations (Scopus)

136 Downloads (Pure)

Improved Adsorption and Migration of Divalent Ions Over C₄N Nanosheets: Potential Anode for Divalent Batteries

Panigrahi, P., Alhameedi, K., Karton, A., Ahuja, R. & Hussain, T., Dec 2020, In: Surfaces and Interfaces. 21, 100758.

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

12 Citations (Scopus)

Kalium-Polyheptazinimid: Ein übergangsmetallfreier Festkörper-Triplett-Sensibilisator in Kaskadenenergietransfer und [3+2]-Cycloadditionen

Savateev, A., Tarakina, N. V., Strauss, V., Hussain, T., ten Brummelhuis, K., Sánchez Vadillo, J. M., Markushyna, Y., Mazzanti, S., Tyutyunnik, A. P., Walczak, R., Oschatz, M., Guldi, D. M., Karton, A. & Antonietti, M., Aug 2020, In: Angewandte Chemie. 132, 35, p. 15172-15180 9 p.

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

Open Access

Potassium Poly(Heptazine Imide): Transition Metal-Free Solid-State Triplet Sensitizer in Cascade Energy Transfer and [3+2]-cycloadditions

Savateev, A., Tarakina, N. V., Strauss, V., Hussain, T., ten Brummelhuis, K., Sánchez Vadillo, J. M., Markushyna, Y., Mazzanti, S., Tyutyunnik, A. P., Walczak, R., Oschatz, M., Guldi, D. M., Karton, A. & Antonietti, M., 24 Aug 2020, In: Angewandte Chemie - International Edition. 59, 35, p. 15061-15068 8 p.

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

Open Access