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Amir Karton

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Fields of Research (FoR 2020):  340701 Computational chemistry

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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
313-Jul-2023Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation BarriersKarton, Amir ; Greatrex, Ben W ; O'Reilly, Robert J 6-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
5Jun-2023Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical PerspectiveKarton, Amir 12-Sep-2023
62-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
71-May-2023Planarization of negatively curved [7]circulene on a graphene monolayerKarton, Amir 7-Sep-2023
821-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
914-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
102023Highly 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
1117-Nov-2022Tightening the Screws: The Importance of Tight d Functions in Coupled-Cluster Calculations up to the CCSDT(Q) LevelKarton, Amir 5-Oct-2023
127-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
13Nov-2022Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energiesKarton, Amir ; Chan, Bun6-Oct-2023
141-Sep-2022π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculationsKarton, Amir 5-Oct-2023
1514-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
165-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
1728-Jul-2022Fullerenes Pose a Strain on Hybrid Density Functional TheoryKarton, Amir 27-Sep-2023
186-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
1928-Apr-2022From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 CarbeneKarton, Amir ; Thimmakondu, Venkatesan S12-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
21Apr-2022Superior performance of the machine-learning GAP force field for fullerene structuresAghajamali, Alireza; Karton, Amir 12-Sep-2023
2215-Jan-2022Graphene‐induced planarization of cyclooctatetraene derivativesKroeger, Asja A; Karton, Amir 12-Sep-2023
231-Jan-2022Shapeshifting radicalsKarton, Amir 7-Mar-2022
242022Quantum mechanical thermochemical predictions 100years after the Schrödinger equationKarton, Amir 1-May-2024
256-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
26Dec-2021High-level thermochemistry for the octasulfur ring: A converged coupled cluster perspective for a challenging second-row systemKarton, Amir 7-Mar-2022
2721-Oct-2021Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisitedKozuch, Sebastian; Karton, Amir ; Jalife, Said; Merino, Gabriel7-Mar-2022
2816-Sep-2021Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?Aghajamali, Alireza; Karton, Amir 8-Mar-2022
299-Sep-2021Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio PerspectiveKarton, Amir ; Chan, Bun8-Mar-2022
30Sep-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
3128-Aug-2021Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk grapheneChan, Bun; Karton, Amir 8-Mar-2022
3221-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
3315-Aug-2021Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structuresKarton, Amir ; Spackman, Peter R7-Mar-2022
341-Aug-2021Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalizationLiu, Zhiyang; Hussain, Tanveer ; Karton, Amir ; Er, Süleyman2-Mar-2022
3514-May-2021Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol−1 barrier heightsKozuch, Sebastian; Schleif, Tim; Karton, Amir 7-Mar-2022
3628-Mar-2021Prototypical pi-pi dimers re-examined by means of high-level CCSDT(Q) composite ab initio methodsKarton, Amir ; Martin, Jan M L23-Mar-2022
3715-Feb-2021π-π Catalysis in Carbon Flatland-Flipping [8]Annulene on GrapheneKroeger, Asja A; Karton, Amir 7-Mar-2022
385-Feb-2021Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactionsWaite, Simone L; Karton, Amir ; Chan, Bun; Page, Alister J7-Mar-2022
3930-Jan-2021Scavenging properties of yttrium nitride monolayer towards toxic sulfur gasesNgoipala, Apinya; Kaewmaraya, Thanayut; Hussain, Tanveer ; Karton, Amir 4-Mar-2022
405-Jan-2021Novel green phosphorene as a superior chemical gas sensing materialKaewmaraya, T; Ngamwongwan, L; Moontragoon, P; Jarernboon, W; Singh, D; Ahuja, R; Karton, Amir ; Hussain, T 3-Mar-2022
414-Jan-2021Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-HydroborationGarhwal, Subhash; Kroeger, Asja A; Thenarukandiyil, Ranjeesh; Fridman, Natalia; Karton, Amir ; de Ruiter, Graham7-Mar-2022
421-Jan-2021Can density functional theory 'Cope' with highly fluxional shapeshifting molecules?Karton, Amir 7-Mar-2022
432021Comparative Study of Carbon Force Fields for the Simulation of Carbon OnionsAghajamali, Alireza; Karton, Amir 7-Mar-2022
44Dec-2020Improved Adsorption and Migration of Divalent Ions Over C4N Nanosheets: Potential Anode for Divalent BatteriesPanigrahi, Puspamitra; Alhameedi, Khidhir; Karton, Amir ; Ahuja, Rajeev; Hussain, Tanveer 9-Mar-2022
4516-Nov-2020Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab initio methodsKarton, Amir 10-Mar-2022
467-Oct-2020Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixturesThomas, Michael; Suarez-Martinez, Irene; Yu, Li-Juan; Karton, Amir ; Chandler, Graham S; Robinson, Marc; Cherchneff, Isabelle; Talbi, Dahbia; Spagnoli, Dino10-Mar-2022
473-Sep-2020Catalysis on Pristine 2D Materials via Dispersion and Electrostatic InteractionsKarton, Amir 10-Mar-2022
4815-Aug-2020The adsorption and migration behavior of divalent metals (Mg, Ca, and Zn) on pristine and defective grapheneOlsson, Emilia; Hussain, Tanveer ; Karton, Amir ; Cai, Qiong7-Mar-2022
4915-Aug-2020Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructureHussain, Tanveer ; Sajjad, Muhammad; Singh, Deobrat; Bae, Hyeonhu; Lee, Hoonkyung; Larsson, J. Andreas; Ahuja, Rajeev; Karton, Amir 11-Mar-2022
506-Aug-2020Reactive Compression Molding Post-Inverse Vulcanization: A Method to Assemble, Recycle, and Repurpose Sulfur Polymers and CompositesLundquist, Nicholas A; Tikoalu, Alfrets D; Worthington, Max J H; Shapter, Ryan; Tonkin, Samuel J; Stojcevski, Filip; Mann, Maximilian; Gibson, Christopher T; Gascooke, Jason R; Karton, Amir ; Henderson, Luke C; Esdaile, Louisa J; Chalker, Justin M13-Mar-2022

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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