Amir Karton

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University of Western Australia

Australia

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Recent Grants

Grant: Close

Quantum chemical methods: From wavefunction to density functional theory

Open Date: 2017-01-01

Close Date: 2020-12-31

Grant: Close

An STM/AFM Facility for Electroactive Materials Characterisation

Open Date: 2015-01-01

Close Date: 2015-12-31

Grant: Close

Computational design of better antioxidants

Open Date: 2014-01-01

Close Date: 2016-12-31

Grant: Close

The role of hypohalous acids and related oxidants in the oxidative damage of biological systems: a computational investigation

Open Date: 2011-01-01

Close Date: 2013-12-31

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Collaborators (8)

Robert O'Reilly

Lecturer

University of New England

AUSTRALIA

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Marcelo Tavares de Oliveira

Deakin University

AUSTRALIA

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Frank Würthner

Professor

University of Würzburg

GERMANY

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Kasimir Gregory

Lecturer

University of New England

AUSTRALIA

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Venkatesan S. Thimmakondu

San Diego State University

UNITED STATES

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Ben Greatrex

Senior Lecturer

University of New England

AUSTRALIA

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Christopher Sumby

University of Adelaide

AUSTRALIA

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Rakesh Joshi

Associate Professor

UNSW Sydney

AUSTRALIA

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Amir Karton

Research Interests

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Contact this professor

Recent Grants

Articles (20)

Big‐Data Analysis of Geometric Descriptors as Efficient Predictors of Energetic Stability in Nonplanar Polycyclic Aromatic Hydrocarbons

Organic solvent transport through reduced graphene oxide membranes with controlled oxygen content

Basis Set Convergence and Empirical Approaches for Obtaining Accurate Diagonal Born–Oppenheimer Corrections from an Extensive Database of 200 Structurally Diverse Hydrocarbons

Post‐CCSD(T) Thermochemistry of Chlorine Fluorides as a Challenging Test Case for Evaluating Density Functional Theory and Composite Ab Initio Methods

Experimental and Computational Studies of Steric Factors in the Isomerization of Internal Alkynes within the Coordination Environment of Half‐Sandwich Metal Complexes

Good Practices in Database Generation for Benchmarking Density Functional Theory

Nondynamical correlation effects in multidimensional potential energy curves of prototypical hydrocarbons

Influence of Ni on carbon nanotube production with Fe-based catalysts

Three decades of quantum science: how quantum chemistry transformed thermochemical database generation for benchmarking DFT and machine learning

The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules

π‐π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π‐System of a Perylene Bisimide Cyclophane

π‐π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π‐System of a Perylene Bisimide Cyclophane

Desymmetrization and Kinetic Resolution of Endoperoxides Using a Bifunctional Organocatalyst

Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers

CCSD(T) Rotational Constants for Highly Challenging C5H2 Isomers—A Comparison between Theory and Experiment

6‐Endo‐dig versus 5‐exo‐dig: Exploring Radical Cyclization Preference with First‐, Second‐, and Third‐row Linkers using High‐level Quantum Chemical Methods

Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods

PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbons

A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level

A high-level quantum chemical study of the thermodynamics associated with chlorine transfer between N-chlorinated nucleobases

Collaborators (8)

Robert O'Reilly

Marcelo Tavares de Oliveira

Frank Würthner

Kasimir Gregory

Venkatesan S. Thimmakondu

Ben Greatrex

Christopher Sumby

Rakesh Joshi

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