Publications

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Publication DateTitleAuthor(s)Date Added
115-Jan-2025Nondynamical correlation effects in multidimensional potential energy curves of prototypical hydrocarbonsKarton, Amir 2-Nov-2024
2Jun-2024Adsorption of corannulene on grapheneSripaturad, Panyada; Thamwattana, Ngamta; Karton, Amir ; Stevens, Kyle; Baowan, Duangkamon9-May-2024
325-Apr-2024Membrane based In-situ reduction of graphene oxide for electrochemical supercapacitor applicationLin, Tongxi; Ren, Xiaojun; Wen, Xinyue; Karton, Amir ; Quintano, Vanesa; Joshi, Rakesh9-May-2024
47-Mar-2024W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry ApproachesSemidalas, Emmanouil; Karton, Amir ; Martin, Jan M L9-May-2024
514-Jan-2024Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophaneWeh, Manuel; Kroeger, Asja A; Anhalt, Olga; Karton, Amir ; Würthner, Frank19-Apr-2024
62024Tribute to Krishnan RaghavachariHratchian, Hrant P; Karton, Amir ; Mayhall, Nicholas J20-Apr-2024
72024Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methodsKarton, Amir 19-Apr-2024
82024Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?Karton, Amir 1-Jun-2024
97-Sep-2023Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potentialSripaturad, Panyada; Karton, Amir ; Stevens, Kyle; Thamwattana, Ngamta; Baowan, Duangkamon; Cox, Barry J19-Apr-2024
102-Sep-2023CCSD(T) Rotational Constants for Highly Challenging C5H2 Isomers—A Comparison between Theory and ExperimentThimmakondu, Venkatesan S; Karton, Amir 19-Apr-2024
111-Sep-20236-Endo-dig versus 5-exo-dig: Exploring Radical Cyclization Preference with First-, Second-, and Third-row Linkers using High-level Quantum Chemical MethodsBaroudi, Abdulkader; Jaradat, Khaled; Karton, Amir 19-Apr-2024
1218-Aug-2023Desymmetrization and Kinetic Resolution of Endoperoxides Using a Bifunctional OrganocatalystLegendre, Sarah V A M ; Sumby, Christopher J; Karton, Amir ; Greatrex, Ben W 19-Apr-2024
13Aug-2023PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbonsKarton, Amir ; Chan, Bun12-Sep-2023
1431-Jul-2023Observation of defect density dependent elastic modulus of grapheneLi, Hu; Gürbüz, Emel; Haldar, Soumyajyoti; Hussain, Tanveer ; Zheng, Xiaoxiao; Ye, Xiaoling; Makumi, Sylvester Wambua; Duan, Tianbo; Jafri, Syed Hassan Mujtaba; Daukiya, Lakshya; Simon, Laurent; Karton, Amir ; Sanyal, Biplab; Leifer, Klaus19-Apr-2024
1528-Jul-2023A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS LevelO'Reilly, Robert J ; Karton, Amir 21-Mar-2024
1614-Jul-2023Computational insights into the binding of pimodivir to the mutated PB2 subunit of the influenza A virusArba, Muhammad; Ningsih, Aprilia Surya; Bande, La Ode Santiaji; Wahyudi, Setyanto Tri; Bui-Linh, Candice; Wu, Chun; Karton, Amir 11-Sep-2023
1713-Jul-2023Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation BarriersKarton, Amir ; Greatrex, Ben W ; O'Reilly, Robert J 6-Sep-2023
18Jun-2023A high-level quantum chemical study of the thermodynamics associated with chlorine transfer between N-chlorinated nucleobasesO'Reilly, Robert J ; Karton, Amir 12-Sep-2023
19Jun-2023Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical PerspectiveKarton, Amir 12-Sep-2023
202-May-2023π-π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π-System of a Perylene Bisimide CyclophaneWeh, Manuel; Kroeger, Asja A; Shoyama, Kazutaka; Grüne, Matthias; Karton, Amir ; Würthner, Frank12-Sep-2023
211-May-2023Planarization of negatively curved [7]circulene on a graphene monolayerKarton, Amir 7-Sep-2023
2221-Apr-2023Computational insights into the singlet–triplet energy gaps, ionization energies, and electron affinities for a diverse set of 812 small fullerenes (C20–C50)Chan, Bun; Karton, Amir 11-Sep-2023
2314-Jan-2023Formation of distinct iron hydrides via mechanistic divergence in directed C–H Bond activation of aryl ketones, esters and amidesGarhwal, Subhash; Panda, Jatin; Fridman, Natalia; Karton, Amir ; de Ruiter, Graham6-Oct-2023
242023A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS LevelO'Reilly, Robert J ; Karton, Amir 5-Apr-2024
252023Highly accurate CCSD(T) homolytic Al–H bond dissociation enthalpies – chemical insights and performance of density functional theoryO'Reilly, Robert J ; Karton, Amir 11-Sep-2023
262023The life of BrianGill, Peter M W; Karton, Amir 19-Apr-2024
2717-Nov-2022Tightening the Screws: The Importance of Tight d Functions in Coupled-Cluster Calculations up to the CCSDT(Q) LevelKarton, Amir 5-Oct-2023
287-Nov-2022S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methodsSantra, Golokesh; Semidalas, Emmanouil; Mehta, Nisha; Karton, Amir ; Martin, Jan M L12-Sep-2023
29Nov-2022Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energiesKarton, Amir ; Chan, Bun6-Oct-2023
301-Sep-2022π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculationsKarton, Amir 5-Oct-2023
3114-Aug-2022Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomersAghajamali, Alireza; Karton, Amir 28-Sep-2023
325-Aug-2022Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite methodChan, Bun; Karton, Amir 27-Sep-2023
3328-Jul-2022Fullerenes Pose a Strain on Hybrid Density Functional TheoryKarton, Amir 27-Sep-2023
346-May-2022Perylene Bisimide Cyclophanes as Biaryl Enantiomerization Catalysts─Explorations into π–π Catalysis and Host–Guest Chirality TransferKroeger, Asja A; Karton, Amir 12-Sep-2023
3528-Apr-2022From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 CarbeneKarton, Amir ; Thimmakondu, Venkatesan S12-Sep-2023
36Apr-2022Superior performance of the machine-learning GAP force field for fullerene structuresAghajamali, Alireza; Karton, Amir 12-Sep-2023
37Apr-2022Correlation between the energetic and thermal properties of C40 fullerene isomers: An accurate machine-learning force field studyAghajamali, Alireza; Karton, Amir 12-Sep-2023
3815-Jan-2022Graphene‐induced planarization of cyclooctatetraene derivativesKroeger, Asja A; Karton, Amir 12-Sep-2023
391-Jan-2022Shapeshifting radicalsKarton, Amir 7-Mar-2022
402022Quantum mechanical thermochemical predictions 100 years after the Schrödinger equationKarton, Amir 1-May-2024
416-Dec-2021Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: a Combined Spectroscopic and Computational StudyThenarukandiyil, Ranjeesh; Paenurk, Eno; Wong, Anthony; Fridman, Natalia; Karton, Amir ; Carmieli, Raanan; Ménard, Gabriel; Gershoni-Poranne, Renana; de Ruiter, Graham7-Mar-2022
42Dec-2021High-level thermochemistry for the octasulfur ring: A converged coupled cluster perspective for a challenging second-row systemKarton, Amir 7-Mar-2022
4321-Oct-2021Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisitedKozuch, Sebastian; Karton, Amir ; Jalife, Said; Merino, Gabriel7-Mar-2022
4416-Sep-2021Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?Aghajamali, Alireza; Karton, Amir 8-Mar-2022
459-Sep-2021Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio PerspectiveKarton, Amir ; Chan, Bun8-Mar-2022
46Sep-2021Mechanistic insights into the autocatalyzed rearrangement of 2‐bromooxazolines to 2‐bromoisocyanates by means of high‐level quantum chemical methodsBaroudi, Abdulkader; Karton, Amir 7-Mar-2022
4728-Aug-2021Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk grapheneChan, Bun; Karton, Amir 8-Mar-2022
4821-Aug-2021Perylene bisimide cyclophanes as receptors for planar transition structures - catalysis of stereoinversions by shape-complementarity and noncovalent π-π interactionsKroeger, Asja A; Karton, Amir 7-Mar-2022
4915-Aug-2021Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structuresKarton, Amir ; Spackman, Peter R7-Mar-2022
501-Aug-2021Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalizationLiu, Zhiyang; Hussain, Tanveer ; Karton, Amir ; Er, Süleyman2-Mar-2022

Credit Name
Amir Karton
Full Name
Karton, Amir
Variants
Karton, A
 
UNE Researcher ID
une-id:akarton
 
Position Title
Professor in Physical/Materials Chemistry
 
 
 
Twitter
Other emails
 
Google Scholar profile key
ogleADAAAAAJ
Scopus Author ID
Clarivate Researcher ID
 
Biography
Professor Amir Karton leads the quantum chemistry group at the School of Science and Technology at the University of New England (Web: www.chemtheorist.com; Twitter: @CompQuantumChem). The research in Prof. Karton’s group is highly interdisciplinary and lies at the interface of materials, biology, physics, and chemistry. His group develops quantum chemical theories to calculate highly accurate chemical properties and then applies these theories to problems of chemical structure, mechanism, and design. Prof. Karton’s applied studies range from nanochemistry to biochemistry. Including the computational design of super-thin, 2D functional materials for energy storage, molecular separation, and green catalysis applications, the computational design of small bioactive molecules, and highly accurate simulations of atmospheric and astrochemical reactions. His research group employs a range of computational techniques including machine-learning force fields, density functional theory, and ab initio quantum chemical methods. At UNE, Prof. Karton's research is focused on developing nanotechnology solutions for energy conversion and storage. This research is well-aligned with the United Nations Sustainable Development Goal of affordable and clean energy, ensuring access to energy for all. Prof. Karton’s research has been recognized by the Royal Australian Chemical Institute (RACI) Citation Award (2021), American Chemical Society (ACS) PHYS Division Lectureship Award (2020), RACI Physical Chemistry Lectureship (2019), and Le Fèvre Medal from the Australian Academy of Science (2018).
 
Discipline
School of S&T - Chemistry
 
Faculty
Faculty of Science, Ag, Business and Law
Surname
Karton
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Given Name
Amir
 
School/Department
School of Science and Technology
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