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Amir Karton

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Fields of Research (FoR 2020):  340799 Theoretical and computational chemistry not elsewhere classified
Publication Date:  2018

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Publication DateTitleAuthor(s)Date Added
121-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
214-Nov-2018The quest for the carbene bent-pentadiynylidene isomer of C5H2Thimmakondu, Venkatesan S; Karton, Amir 18-Mar-2022
312-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
416-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
5Sep-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
616-Aug-2018CCSDT(Q)/CBS thermochemistry for the D-5h -> D-10h isomerization in the C-10 carbon cluster: Getting the right answer for the right reasonKarton, Amir ; Thimmakondu, Venkatesan S18-Mar-2022
75-Aug-2018Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indicesAlhameedi, Khidhir; Bohman, Björn; Karton, Amir ; Jayatilaka, Dylan17-Mar-2022
821-Jul-2018Post-CCSD(T) contributions to total atomization energies in multireference systemsKarton, Amir 23-Mar-2022
915-Jul-2018A computational investigation of the sulphuric acid‐catalysed 1,4‐hydrogen transfer in higher Criegee intermediatesSarrami, Farzaneh; Mackenzie‐Rae, Felix A; Karton, Amir 17-Mar-2022
1015-Jul-2018Study of dual encapsulation possibility of hydrophobic and hydrophilic drugs into a nanocarrier based on bio-polymer coated graphene oxide using density functional theory, molecular dynamics simulation and experimental methodsMoradi, Sajad; Taran, Mojtaba; Mohajeri, Parviz; Sadrjavadi, Komail; Sarrami, Farzaneh; Karton, Amir ; Shahlaei, Mohsen30-Mar-2022
1110-Jul-2018MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence SystemsKlawohn, Sascha; Kaupp, Martin; Karton, Amir 18-Mar-2022
1224-May-2018Accurate Thermochemical and Kinetic Stabilities of C84 IsomersWaite, Simone L; Chan, Bun; Karton, Amir ; Page, Alister J18-Mar-2022
135-May-2018Dy3Al2(AlO4)3 ceramic nanogarnets: Sol-gel auto-combustion synthesis, characterization and joint experimental and computational structural analysis for electrochemical hydrogen storage performancesSalehabadi, A; Sarrami, F; Salavati-Niasari, M; Gholami, T; Spagnoli, D; Karton, A 18-Mar-2022
14May-2018Structure-Activity Studies of Semiochemicals from the Spider Orchid Caladenia plicata for Sexual DeceptionBohman, Bjorn; Karton, Amir ; Flematti, Gavin R; Scaffidi, Adrian; Peakall, Rod18-Mar-2022
155-Mar-2018The High Performance of Choline Arginate for Biomass Pretreatment Is Due to Remarkably Strong Hydrogen Bonding by the AnionKarton, Amir ; Brunner, Manuel; Howard, Mark J; Warr, Gregory G; Atkin, Rob17-Mar-2022
1615-Jan-2018Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modelingSpackman, Peter R; Bohman, Björn; Karton, Amir ; Jayatilaka, Dylan17-Mar-2022
172018Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?Karton, Amir ; McKemmish, Laura K20-Mar-2022
182018A Computational Investigation of the Uncatalysed and Water-Catalysed Acyl Rearrangements in Ingenol EstersKroeger, Asja A; Karton, Amir 17-Mar-2022
192018The S66 non-covalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limitKesharwani, Manoj K; Karton, Amir ; Sylvetsky, Nitai; Martin, Jan M L17-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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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
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Given Name
Amir
 
School/Department
School of Science and Technology
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