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Amir Karton

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Socio-Economic Objective (SEO 2020):  280120 Expanding knowledge in the physical sciences

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Publication DateTitleAuthor(s)Date Added
1Aug-2023PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbonsKarton, Amir ; Chan, Bun12-Sep-2023
214-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
3Jun-2023Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical PerspectiveKarton, Amir 12-Sep-2023
4Jun-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
52-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
61-May-2023Planarization of negatively curved [7]circulene on a graphene monolayerKarton, Amir 7-Sep-2023
721-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
814-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
92023Highly 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
1017-Nov-2022Tightening the Screws: The Importance of Tight d Functions in Coupled-Cluster Calculations up to the CCSDT(Q) LevelKarton, Amir 5-Oct-2023
117-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
12Nov-2022Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energiesKarton, Amir ; Chan, Bun6-Oct-2023
131-Sep-2022π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculationsKarton, Amir 5-Oct-2023
1414-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
155-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
1628-Jul-2022Fullerenes Pose a Strain on Hybrid Density Functional TheoryKarton, Amir 27-Sep-2023
176-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
1828-Apr-2022From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 CarbeneKarton, Amir ; Thimmakondu, Venkatesan S12-Sep-2023
19Apr-2022Superior performance of the machine-learning GAP force field for fullerene structuresAghajamali, Alireza; Karton, Amir 12-Sep-2023
20Apr-2022Correlation between the energetic and thermal properties of C40 fullerene isomers: An accurate machine-learning force field studyAghajamali, Alireza; Karton, Amir 12-Sep-2023
2115-Jan-2022Graphene‐induced planarization of cyclooctatetraene derivativesKroeger, Asja A; Karton, Amir 12-Sep-2023
222022Quantum mechanical thermochemical predictions 100years after the Schrödinger equationKarton, Amir 1-May-2024
235-Dec-2019Tribute to Leo RadomKarton, Amir ; Martin, Jan M L; Gill, Peter M W5-Oct-2023
248-May-2018Celebrating Professor Graham Chandler's 80th BirthdayKarton, Amir ; Koutsantonis, George; Spackman, Mark13-Sep-2023
258-Sep-2015Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio proceduresYu, Li-Juan; Sarrami, Farzaneh; O'Reilly, Robert J ; Karton, Amir 12-Sep-2023
26May-2015Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemesSpackman, Peter R; Karton, Amir 12-Sep-2023
27Apr-2015Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studiesKarton, Amir ; Goerigk, Lars12-Sep-2023

Profile

Credit Name
Amir Karton
Full Name
Karton, Amir
Variants
Karton, A
 
UNE Researcher ID
une-id:akarton
 
Position Title
Professor in Physical/Materials Chemistry
 
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Google Scholar profile key
ogleADAAAAAJ
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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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