1. Research UNE

Amir Karton

View Statistics Email Alert RSS Feed
 Claim profile

Publications

Refined By:
Fields of Research (FoR 2020):  340799 Theoretical and computational chemistry not elsewhere classified

Results 1-50 of 95 (Search time: 0.012 seconds).

Select some or all of the publications and click the Endnote Export button to be provided with a RIS export file of these publications.

Publication DateTitleAuthor(s)Date Added
11-Jan-2022Shapeshifting radicalsKarton, Amir 7-Mar-2022
26-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
3Dec-2021High-level thermochemistry for the octasulfur ring: A converged coupled cluster perspective for a challenging second-row systemKarton, Amir 7-Mar-2022
421-Oct-2021Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisitedKozuch, Sebastian; Karton, Amir ; Jalife, Said; Merino, Gabriel7-Mar-2022
516-Sep-2021Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?Aghajamali, Alireza; Karton, Amir 8-Mar-2022
69-Sep-2021Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio PerspectiveKarton, Amir ; Chan, Bun8-Mar-2022
7Sep-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
828-Aug-2021Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk grapheneChan, Bun; Karton, Amir 8-Mar-2022
921-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
1015-Aug-2021Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structuresKarton, Amir ; Spackman, Peter R7-Mar-2022
1114-May-2021Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol−1 barrier heightsKozuch, Sebastian; Schleif, Tim; Karton, Amir 7-Mar-2022
1228-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
1315-Feb-2021π-π Catalysis in Carbon Flatland-Flipping [8]Annulene on GrapheneKroeger, Asja A; Karton, Amir 7-Mar-2022
145-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
154-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
161-Jan-2021Can density functional theory 'Cope' with highly fluxional shapeshifting molecules?Karton, Amir 7-Mar-2022
172021Comparative Study of Carbon Force Fields for the Simulation of Carbon OnionsAghajamali, Alireza; Karton, Amir 7-Mar-2022
1816-Nov-2020Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab initio methodsKarton, Amir 10-Mar-2022
197-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
203-Sep-2020Catalysis on Pristine 2D Materials via Dispersion and Electrostatic InteractionsKarton, Amir 10-Mar-2022
216-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
224-Aug-2020Pristine Graphene as a Racemization Catalyst for Axially Chiral BINOLKroeger, Asja A; Hooper, Joel F; Karton, Amir 8-Mar-2022
2314-Jul-2020Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energiesKarton, Amir 23-Mar-2022
247-Jun-2020Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanizationTonkin, Samuel J; Gibson, Christopher T; Campbell, Jonathan A; Lewis, David A; Karton, Amir ; Hasell, Tom; Chalker, Justin M10-Mar-2022
25Jun-2020Criegee intermediate decomposition pathways for the formation of o-toluic acid and 2-methylphenylformateLakmuang, Chaiyaporn; Kroeger, Asja A; Karton, Amir 9-Mar-2022
261-Mar-2020Benchmark study of DFT and composite methods for bond dissociation energies in argon compoundsYu, Li-Juan; Dale, Stephen G; Chan, Bun; Karton, Amir 16-Mar-2022
276-Feb-2020Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the LaboratoryJob, Nisha; Karton, Amir ; Thirumoorthy, Krishnan; Cooksy, Andrew L; Thimmakondu, Venkatesan S14-Mar-2022
285-Feb-2020Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS DataSmith, Cameron D; Karton, Amir 16-Mar-2022
2916-Dec-2019Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference moleculeKarton, Amir 24-Mar-2022
3014-Dec-2019Macromolecular approach for targeted radioimmunotherapy in non-Hodgkin's lymphomaHee, Charmaine; Ho, Diwei; Karton, Amir ; Nealon, Gareth; Kretzmann, Jessica A; Norret, Marck; Iyer, K Swaminathan24-Mar-2022
31Oct-2019Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methodsKroeger, Asja A; Karton, Amir 24-Mar-2022
326-Sep-2019Catalysis by Pure Graphene-From Supporting Actor to Protagonist through Shape ComplementarityKroeger, Asja A; Karton, Amir 24-Mar-2022
3313-Aug-2019G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to RadonChan, Bun; Karton, Amir ; Raghavachari, Krishnan24-Mar-2022
348-Aug-2019Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) ContributionsKarton, Amir 24-Mar-2022
351-Aug-2019Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the LaboratoryThimmakondu, Venkatesan S; Ulusoy, Inga; Wilson, Angela K; Karton, Amir 24-Mar-2022
3622-Jul-2019Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation MechanismThomas, Sajesh P; Grosjean, Arnaud; Flematti, Gavin R; Karton, Amir ; Sobolev, Alexandre N; Edwards, Alison J; Piltz, Ross O; Iversen, Bo B; Koutsantonis, George A; Spackman, Mark A24-Mar-2022
3718-Jul-2019Experimental and Theoretical Study of the Chemical Network of the Hydrogenation of NO on Interstellar Dust GrainsNguyen, Thanh; Talbi, Dahbia; Congiu, Emanuele; Baouche, Saoud; Karton, Amir ; Loison, Jean Christophe; Dulieu, Francois24-Mar-2022
3821-Mar-2019Deciphering the exceptional selectivity of semipinacol rearrangements in cis-fused β-lactam diols using high-level quantum chemical methodsBaroudi, Abdulkader; Karton, Amir 21-Mar-2022
3921-Mar-2019Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid ControlLiu, Jingchong; Yu, Li‐Juan; Yue, Guichu; Wang, Nu; Cui, Zhimin; Hou, Lanlan; Li, Jihao; Li, Qingzhong; Karton, Amir ; Cheng, Qunfeng; Jiang, Lei; Zhao, Yong24-Mar-2022
4018-Mar-2019Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and DichloraminesCarroll, Luke; Karton, Amir ; Radom, Leo; Davies, Michael J; Pattison, David I24-Mar-2022
414-Mar-2019Toward Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical PerspectiveWylie, Luke; Oyaizu, Kenichi; Karton, Amir ; Yoshizawa-Fujita, Masahiro; Izgorodina, Ekaterina I24-Mar-2022
427-Feb-2019Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone systemHu, Jinyu; Sarrami, Farzaneh; Li, Hang; Zhang, Guozhi; Stubbs, Keith A; Lacey, Ernest; Stewart, Scott G; Karton, Amir ; Piggott, Andrew M; Chooi, Yit-Heng20-Mar-2022
435-Feb-2019A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehydeKroeger, Asja A; Karton, Amir 17-Mar-2022
4410-Jan-2019Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's LadderKarton, Amir ; Waite, Simone L; Page, Alister J24-Mar-2022
452019Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio MethodsKarton, Amir 24-Mar-2022
4621-Nov-2018From High-Energy C7H2 Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known CarbeneThirumoorthy, Krishnan; Karton, Amir ; Thimmakondu, Venkatesan S20-Mar-2022
4714-Nov-2018The quest for the carbene bent-pentadiynylidene isomer of C5H2Thimmakondu, Venkatesan S; Karton, Amir 18-Mar-2022
4812-Oct-2018Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of SiloxanesFugel, Malte; Hesse, Maxie F; Pal, Rumpa; Beckmann, Jens; Jayatilaka, Dylan; Turner, Michael J; Karton, Amir ; Bultinck, Patrick; Chandler, Graham S; Grabowsky, Simon24-Mar-2022
4916-Sep-2018Mechanistic insights into the water-catalysed ring-opening reaction of vitamin E by means of double-hybrid density functional theorySarrami, Farzaneh; Kroeger, Asja A; Karton, Amir 24-Mar-2022
50Sep-2018Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bondsAlhameedi, Khidhir; Karton, Amir ; Jayatilaka, Dylan; Thomas, Sajesh P24-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
 
Personal Site
 
Email
 
Twitter
Other emails
 
ORCID
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
loader Loading... 2 0 5 0 false
Given Name
Amir
 
School/Department
School of Science and Technology
loader Loading... 3 0 5 0 false