iChem Therefore iAm. Founding Director, Institute for Strategic AI (ISA) | Visiting Researcher @MSFTResearch | Professor of Computational & Materials Chemistry
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Articles by Amir Karton
Data centres in Australia: your questions answered
Community opposition to large-scale data centres is growing. Critics are calling for a pause on data centre development, in line with other jurisdictions such as New York, but Prime Minister Anthony Albanese has ruled this out. We put a call-out to our audience: what questions do you have about data centres? We were quickly overwhelmed with responses and had to close the survey. This avid response cemented our decision to take a deeper dive into data centres.
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Abstract Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol−1 of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy remain limited in size or scope. This hinders the development of data-driven methods with predictive accuracy across the broad chemical space of closed-shell, neutral molecules.
Modeling Graphene Deformations Induced by Bucky‐Ball and Bucky‐Bowl Interactions
Conflict of Interest The authors declare no conflict of interest. Data Availability Statement The data that support the findings of this study are available from the corresponding author upon reasonable request. Supporting Information Filename Description cphc70256-sup-0001-SuppData-S1.pdf224.9 KB Supplementary Material References 1, , Chem. Commun. 2018, 54, 6503. 2, , , , , , Nanoscale Adv. 2023, 5, 4571. 3, J. Phys. Chem. A 2020, 124, 6977. 4, Chem. Phys. Lett. 2014, 614, 156. 5, , , J. Am. Chem. Soc.
Benchmarking Isomerization Energies for C5$$ {\mathrm{C}}_5 $$–C7$$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 Database
Data Availability Statement The data that supports the findings of this study are available in the of this article.
Reply to the “Comment on ‘Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers’”
We thank Martinelli and Richter for their interest in our work and for their insightful analysis of the nature of Generalized Atomic Polar Tensor (GAPT) charges. We agree with their central point that GAPT is a dynamic property derived from dipole derivatives, which is distinct from the various static charge models derived directly from the electronic wave function. (1) As Martinelli and Richter correctly state, this discussion does not affect the primary findings of the original paper.
Big‐Data Analysis of Geometric Descriptors as Efficient Predictors of Energetic Stability in Nonplanar Polycyclic Aromatic Hydrocarbons
1 Introduction Large chemical databases are transforming the landscape of chemical discovery, enabling researchers to explore vast libraries of chemical structures and properties with unprecedented efficiency. Over the past decade, large DFT databases have emerged, such as the Quantum Machine 9 (QM9) dataset, which includes 134 k equilibrium molecules with up to nine non-hydrogen atoms [1].
Post‐CCSD(T) Thermochemistry of Chlorine Fluorides as a Challenging Test Case for Evaluating Density Functional Theory and Composite Ab Initio Methods
Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Triple-chain Boron Clusters: Lengthening via Phosphorus Doping and Enhancing Stability through {P} by {CH} Substitution
Triple-chain Boron Clusters: Lengthening via Phosphorus Doping and Enhancing Stability through {P} by {CH} Substitution This theoretical study presents novel insights into the doping of boron clusters with an increasing number of dopant atoms, ranging from 1 to 4, that preserve the integrity of the original boron framework. The triple-chain forms of clusters B10 and B16 remain unchanged upon sequential addition of P atoms, showcasing a perfect isolobal substitution of {P} by {CH}.
The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules
Conflict of Interests The authors declare no conflict of interest. Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Catalyzing epoxy oxygen migration on the basal surface of graphene oxide using strong hydrogen-bond donors
Catalyzing epoxy oxygen migration on the basal surface of graphene oxide using strong hydrogen-bond donors† High-level double-hybrid DFT simulations reveal that strong hydrogen-bond-donor catalysts (e.g., ethylene glycol, guanidine, and thiourea) significantly accelerate the migration of epoxy oxygen on the surface of graphene oxide, enhancing the reaction rate by 6–12 orders of magnitude. These results shed light on previously puzzling experimental observations.
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2024, XXXX, XXX RETURN TO ARTICLES ASAPA: New Tools and Met...A: New Tools and Methods in Experiment and TheoryNEXT Emmanouil Semidalas Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, 7610001 Reḥovot, Israel , Amir Karton School of Science and Technology, University of New England, Armidale, New South Wales 2351, Australia , and * Cite this: J. Phys. Chem. A 2024, XXXX, XXX .
Mutual Induced Fit Transition Structure Stabilization of Corannulene’s Bowl-to-Bowl Inversion in a Perylene Bisimide Cyclophane
Mutual Induced Fit Transition Structure Stabilization of Corannulene’s Bowl-to-Bowl Inversion in a Perylene Bisimide Cyclophane Corannulene is known to undergo a fast bowl-to-bowl inversion at r.t. via a planar transition structure (TS). Herein we present the catalysis of this process within a perylene bisimide (PBI) cyclophane composed of chirally twisted, non-planar chromophores, linked by para-xylylene spacers.
CCSD(T) Rotational Constants for Highly Challenging C5H2 Isomers-A Comparison between Theory and Experiment
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A Systematic Exploration of B-F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level
1. Introduction The chemistry of the boron trifluoride (BF3) and the so-called fluoroborane (R1R2BF) and difluoroborane (RBF2) derivatives are of relevance to both industrial and synthetic organic chemistry [1]. Beginning with BF3, which is perhaps the most widely studied of these compounds, a diverse range of reactions involving this molecule have been reported.
6‐Endo‐dig versus 5‐exo‐dig: Exploring Radical Cyclization Preference with First‐, Second‐, and Third‐row Linkers using High‐level Quantum Chemical Methods
As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers
We report that bifunctional molecules containing hydroxyl and carbonyl functional groups can undergo an effective transfer hydrogenation via an intramolecular proton-coupled hydride transfer (PCHT) mechanism. In this reaction mechanism, a hydride transfer between two carbon atoms is coupled with a proton transfer between two oxygen atoms via a cyclic bond rearrangement transition structure. The coupled transfer of the two hydrogens as Hδ+ and Hδ− is supported by atomic polar tensor charges.
Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical Perspective
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Desymmetrization and Kinetic Resolution of Endoperoxides Using a Bifunctional Organocatalyst
Bifunctional thiourea/amine organocatalysts have been used for the desymmetrization of meso-endoperoxides using the Kornblum–DeLaMare reaction, giving 4-hydroxyketones in 78–98% yields with ≤98:2 enantioselectivity. The influence of the catalyst structure, solvent, and temperature was examined. The most promising catalyst was applied to the kinetic resolution of racemic endoperoxides to give enantioenriched materials (≤99:1 er).
Formation of Distinct Iron Hydrides via Mechanistic Divergence in Directed C-H Bond Activation of Aryl Ketones, Esters and Amides
Formation of Distinct Iron Hydrides via Mechanistic Divergence in Directed C–H Bond Activation of Aryl Ketones, Esters and Amides Subhash Garhwal, Jatin Panda, Natalia Fridman, Amir Karton and Graham de Ruiter Abstract Directing groups play an important role in controlling the selectivity of C–H bond activation. Here we demonstrate that for iron, the nature of the directing group (e.g., ketone, ester, or amide) has large consequences for the C–H activation process.
The duhka of DFT: a noble path to better functionals via a point electron approximation for the exchange–correlation hole†,‡
RESEARCH ARTICLE (Open Access) Previous Next Contents Vol 75(11) Dylan Jayatilaka A * and Amir Karton A * + Author Affiliations - Author Affiliations A School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia.
Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisited
Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisited† You have access to this article Please wait while we load your content... Something went wrong. Try again?
Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective
Polycyclic aromatic hydrocarbons (PAHs) are key reference materials for the validation and parameterization of computationally cost-effective procedures such as density functional theory (DFT), semiempirical molecular orbital theory, and molecular mechanics. We obtain accurate heats of formation (ΔHf,298) for 20 PAHs with up to 18 carbon atoms by means of the explicitly correlated W1-F12 thermochemical procedure.
Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions
RESEARCH ARTICLE (Open Access) Previous Next Online Early Alireza Aghajamali A B and Amir Karton A B + Author Affiliations - Author Affiliations A School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia. B Corresponding authors.
Quantum Mechanical Tunnelling: the Missing Term to Achieve sub-kJ mol-1 Barrier Heights
Quantum Mechanical Tunnelling: the Missing Term to Achieve sub-kJ mol-1 Barrier Heights To predict barrier heights at low temperatures, it is not enough to employ highly accurate electronic structure methods. We discuss the influence of quantum tunnelling on the comparison of experimental and theoretical activation parameters (Ea, ΔH‡, ΔG‡, or ΔS‡), since the slope-based experimental techniques to obtain them completely neglect the tunnelling component.
Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions
Shape complementarity between catalyst and transition state structure is one of the cornerstones of chemical catalysis. Likewise, noncovalent interactions play a major role in catalysis. It has been predicted computationally and recently confirmed experimentally [Kroeger, A. A.; Hooper, J. F.; Karton, A. ChemPhysChem, 2020, 21, 1675–1681] that pristine graphene can efficiently catalyze chemical processes via π-interactions and shape complementarity.
Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures
Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures† Michael Thomas,a Irene Suarez-Martinez, b Li-Juan Yu, cd Amir Karton, c Graham S.
Tribute to Leo Radom
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2019, 123, 48 RETURN TO ISSUESpecial Issue Prefac...Special Issue PrefaceNEXT Amir Karton Jan M. L. Martin Peter M. W. Gill LEARN ABOUT THESE METRICS Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Macromolecular approach for targeted radioimmunotherapy in Non-Hodgkin’s Lymphoma
Macromolecular approach for targeted radioimmunotherapy in Non-Hodgkin’s Lymphoma Polymers are an attractive anchoring platform for the synthesis of radioimmunoconjugates. They enable independent control over the amount of radioisotope loading and antibody attachment, which is pivotal in developing tailorable formulations for personalised medicine. Herein, we report the synthesis of p(HEMA-ran-GMA) for the conjugation of lutetium ions and rituximab as a functional platform for radioimmunotherapy.
Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism
Communication Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism Mark Arthur Spackman Corresponding Author E-mail address: mark.spackman@uwa.edu.au University of Western Australia, School of Chemistry and Biochemistry - M310, School of Chemistry & Biochemistry, The University of Western Australia, 6009, Australia, 6009 Perth, AUSTRALIA Search for more papers by this author PDF PDF Share Abstract...
A computational investigation of the sulphuric acid‐catalysed 1,4‐hydrogen transfer in higher Criegee intermediates
Criegee intermediates (CIs) are formed during the ozonolysis of unsaturated hydrocarbons in the troposphere. The fate of CIs is of critical importance to tropospheric oxidation chemistry, particularly in the context of radical and secondary organic aerosol formation. Using the high‐level ab initio G4(MP2) method, we investigate the 1,4 hydrogen shift reaction in CIs formed from ozonolysis of two common biogenic hydrocarbons: isoprene and α‐pinene.
Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures
We examine the basis set convergence of the CCSD(T) method for obtaining the structures of the 108 neutral first- and second-row species in the W4-11 database (with up to five non-hydrogen atoms). This set includes a total of 181 unique bonds: 75 H—X, 49 X—Y, 43 X=Y, and 14 X≡Y bonds (where X and Y are first- and second-row atoms). As reference values, geometries optimized at the CCSD(T)/aug′-cc-pV(6+d)Z level of theory are used.
Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective
We obtained accurate thermochemical properties for the ortho-, meta-, and para-dicarborane isomers (C B H ) by means of explicitly correlated high-level thermochemical procedures. The thermochemical properties include heats of formation, isomerization energies, C–H and B–H bond dissociation energies (BDEs), and ionization potentials. Of these only the ionization potentials are known experimentally.
Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component.
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