Publications in Peer-Reviewed Journals
[215] A. Karton, T. Foller, R. Joshi. Catalyzing Epoxy Oxygen Migration on the Basal Surface of Graphene Oxide using Strong Hydrogen-Bond Donors. Chemical Communications, 60, 7049–7052 (2024). https://doi.org/10.1039/D4CC01911C [2024 Pioneering Investigators]
[214] B. Chan, A. Karton. The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules. ChemPhysChem, in press (2024). https://doi.org/10.1002/cphc.202400234
[213] A. Karton. Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies? Physical Chemistry Chemical Physics, 26, 14594–14606 (2024). https://doi.org/10.1039/D4CP00387J [PCCP 25th Anniversary Issue and 2024 PCCP HOT Articles]
[212] T. Lin, X. Ren, X. Wen, A. Karton, V. Quintano, R. Joshi. In-situ reduction of graphene oxide for electrochemical supercapacitor application. Carbon, 224, 119053, (2024). https://doi.org/10.1016/j.carbon.2024.119053
[211] P. Sripaturad, N. Thamwattana, A. Karton, K. Stevens, D. Baowan. Adsorption of corannulene on graphene. Carbon Trends, 15, 100334 (2024). https://doi.org/10.1016/j.cartre.2024.100334
[210] E. Semidalas, A. Karton, J. M. L. Martin. W4Λ: leveraging Λ coupled-cluster for accurate computational thermochemistry approaches. Journal of Physical Chemistry A, 128, 1715−1724 (2024). https://doi.org/10.1021/acs.jpca.3c08158 [Selected as ACS Editors' Choice]
[209] M. Arba, S. Wahyuli, S. T. Wahyudi, A. Karton, C. Wu. Computational study of binding of oseltamivir to neuraminidase mutants of influenza A virus. Journal of Applied Pharmaceutical Science, 14, 239–254 (2024). http://doi.org/10.7324/JAPS.2024.147448
[208] M. Weh, A. A. Kroeger, O. Anhalt, A. Karton, F. Würthner. Mutual Induced Fit Transition Structure Stabilization of Corannulene’s Bowl-to-Bowl Inversion in a Perylene Bisimide Cyclophane. Chemical Science, 15, 609–617 (2024). https://doi.org/10.1039/D3SC05341E
[207] N. Thamwattana, A. Karton, P. Sripaturad, K. Stevens, D. Baowan. Orientation of corannulenes inside carbon nanotubes. Advanced Theory and Simulations, 7, 2300554 (2023). https://doi.org/10.1002/adts.202300554
[206] R. J. O’Reilly, A. Karton. The influence of substituents in governing the strength of the P–X bonds of substituted halophosphines R1R2P–X (X = F and Cl). Frontiers in Chemistry, 11, 1283418 (2023). https://doi.org/10.3389/fchem.2023.1283418
[205] V. S. Thimmakondu, A. Karton. CCSD(T) Rotational Constants for Highly Challenging C5H2 Isomers—A Comparison between Theory and Experiment. Molecules, 28, 6537 (2023). https://doi.org/10.3390/molecules28186537
[204] P. H. Li, E. Gurbuz, S. Haldar, T. Hussain, S. Wambua Makumi, T. Duan, S. H. M. Jafri, L. Daukiya, L. Simon, A. Karton, B. Sanyal, K. Leifer. Observation of defect density dependent elastic modulus of graphene. Applied Physics Letters, 123, 053102 (2023). https://doi.org/10.1063/5.0157104
[203] P. Sripaturad, A. Karton, K. Stevens, N. Thamwattana, D. Baowan, B. J. Cox. Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential. Nanoscale Advances, 5, 4571–4578 (2023). https://doi.org/10.1039/D3NA00349C
[202] S. V. A. M. Legendre, C. J. Sumby, A. Karton, B. W. Greatrex. The desymmetrization and kinetic resolution of endoperoxides using a bifunctional organocatalyst. Journal of Organic Chemistry, 88, 11444–11449 (2023). https://doi.org/10.1021/acs.joc.3c00278
[201] A. Karton. Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods. Molecular Physics, e2241927 (2023). https://doi.org/10.1080/00268976.2023.2241927
[200] R. J. O’Reilly, A. Karton. A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level. Molecules, 2023, 28, 5707 (2023). https://doi.org/10.3390/molecules28155707
[199] A. Baroudi, K. Jaradat, A. Karton. 6-Endo-dig vs 5-exo-dig: Exploring radical cyclization preference with first-, second-, and third-row linkers using high-level quantum chemical methods. ChemPhysChem, 24, e202300426 (2023). https://doi.org/10.1002/cphc.202300426
[198] A. Karton, B. W. Greatrex, R. J. O’Reilly. Intramolecular Transfer Hydrogenation Reactions With Relatively Low Activation Barriers: The Role of Proton-Coupled Hydride Transfers. Journal of Physical Chemistry A, 127, 5713–5722 (2023). https://doi.org/10.1021/acs.jpca.3c03166
[197] R. J. O’Reilly, A. Karton. A High-Level Quantum Chemical Study of the Thermodynamics Associated with Chlorine Transfer between N-Chlorinated Nucleobases. Electronic Structure, 5, 024005 (2023). https://doi.org/10.1088/2516-1075/acd234
[196] M. Arba, A. S. Ningsih, L. O. S. Bande, S. T. Wahyudi, A. Karton. Binding of Pimodivir to Polymerase Basic Protein 2 (PB2) mutants of Influenza A Virus Probed by Molecular Dynamics Simulations. Molecular Simulation, 49, 1031–1043 (2023). https://doi.org/10.1080/08927022.2023.2210690
[195] A. Karton, B. Chan. PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbons. Chemical Physics Letters, 824, 140544 (2023). https://doi.org/10.1016/j.cplett.2023.140544
[194] A. Karton. Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions. Comprehensive Computational Chemistry, 1st Edition, Eds: R. J. Boyd and M. Yanez, vol. 1, pg. 47–68, Elsevier (2023), ISBN 9780128232569. https://doi.org/10.1016/B978-0-12-821978-2.00129-X
[193] R. J. O’Reilly, A. Karton. Highly Accurate CCSD(T) Homolytic Al–H Bond Dissociation Enthalpies – Chemical Insights and Performance of Density Functional Theory. Australian Journal of Chemistry, 76, 837–846 (2023). https://doi.org/10.1071/CH23042
[192] A. Karton. Thermochemistry of the smallest hyperbolic paraboloid hydrocarbon: A high-level quantum chemical perspective. C — Journal of Carbon Research, 9, 41 (2023). https://doi.org/10.3390/c9020041
[191] B. Chan, A. Karton. Computational Insights into the Singlet–Triplet Energy Gaps, Ionization Energies, and Electron Affinities for a Diverse Set of 812 Small Fullerenes (C20–C50). Physical Chemistry Chemical Physics, 25, 10899–10906 (2023). https://doi.org/doi.org/10.1039/d3cp01357j
[190] M. Weh, A. A. Kroeger, K. Shoyama, M. Grüne, A. Karton, F. Würthner. π−π Catalysis Made Asymmetric - Enantiomerization Catalysis Mediated by the Chiral π−System of a Perylene Bisimide Cyclophane. Angewandte Chemie International Edition, 62, e202301301 (2023). https://doi.org/10.1002/anie.202301301
[189] A. Karton. Graphene catalysis made easy. Comprehensive Computational Chemistry, 1st Edition, Eds: R. J. Boyd and M. Yanez, vol. 2, pg. 580–593, Elsevier (2023), ISBN 9780128232569. https://doi.org/10.1016/B978-0-12-821978-2.00083-0
[188] A. Karton. Planarization of negatively curved [7]circulene on a graphene monolayer. Chemical Physics, 569, 111853 (2023). https://doi.org/10.1016/j.chemphys.2023.111853
[187] S. Garhwal, J. Panda, N. Fridman, A. Karton, G. de Ruiter. Formation of Distinct Iron Hydrides via Mechanistic Divergence in Directed C–H Bond Activation of Aryl Ketones, Esters and Amides. Chemical Communications, 59, 426–429 (2023). https://doi.org/10.1039/D2CC04394G
[186] A. Karton. Tightening the screws: The importance of tight d functions in coupled-cluster calculations up to the CCSDT(Q) level. Journal of Physical Chemistry A, 126, 8544–8555 (2022). https://doi.org/10.1021/acs.jpca.2c06522
[185] A. Karton. Quantum Mechanical Thermochemical Predictions 100 years after the Schrödinger Equation. Annual Reports in Computational Chemistry, Vol 18, pg. 123–166 (2022). https://doi.org/10.1016/bs.arcc.2022.09.003
[184] G. Santra, E. Semidalas, N. Mehta, A. Karton, J. M. L. Martin. S66x8 Noncovalent Interactions Revisited: Composite Localized Coupled-Cluster Methods. Physical Chemistry Chemical Physics, 24, 25555–25570 (2022). https://doi.org/10.1039/D2CP03938A
[183] A. Karton, B. Chan. Performance of Local G4(MP2) Composite Ab Initio Procedures for Fullerene Isomerization Energies. Computational and Theoretical Chemistry, 1217, 113874 (2022). https://doi.org/10.1016/j.comptc.2022.113874
[182] A. Aghajamali, A. Karton. Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers. Journal of Applied Physics, 132, 064302 (2022). https://doi.org/10.1063/5.0100612
[181] A. Karton. Fullerenes Pose a Strain on Hybrid Density Functional Theory. Journal of Physical Chemistry A, 126, 4709–4720 (2022). https://doi.org/10.1021/acs.jpca.2c02246
[180] A. Karton. π–π Interactions between benzene and graphene by means of large-scale DFT-D4 calculations. Chemical Physics, 561, 111606 (2022). https://doi.org/10.1016/j.chemphys.2022.111606
[179] B. Chan, A. Karton. Assessment of DLPNO-CCSD(T)-F12 and Its Use for the Formulation of the Low-Cost and Reliable L-W1X Composite Method. Journal of Computational Chemistry, 43, 1394–1402 (2022). http://doi.org/10.1002/jcc.26892 [an ORCA script for running L-W1X can be found here]
[178] A. Karton, V. S. Thimmakondu. From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 Carbene. Journal of Physical Chemistry A, 126, 2561–2568 (2022). https://doi.org/10.1021/acs.jpca.2c01261
[177] D. Jayatilaka, A. Karton. The duhka of DFT: A noble path to better functionals via a point electron approximation for the exchange-correlation hole. Australian Journal of Chemistry, 75, 888–892 (2022). https://doi.org/10.1071/CH21332
[176] A. Aghajamali, A. Karton. Correlation between the energetic and thermal properties of C40 fullerene isomers: An accurate machine-learning force field study. Micro and Nano Engineering, 14, 100105 (2022). https://doi.org/10.1016/j.mne.2022.100105
[175] A. A. Kroeger, A. Karton. Perylene bisimide cyclophanes as biaryl enantiomerization catalysts – Explorations into π–π catalysis and host–guest chirality transfer. Journal of Organic Chemistry, 87, 5485–5496 (2022). https://doi.org/10.1021/acs.joc.1c02719 [Selected for Journal Front Cover]
[174] A. Aghajamali, A. Karton. Superior performance of the machine-learning GAP force field for fullerene structures. Structural Chemistry, 33, 505–510 (2022). https://doi.org/10.1007/s11224-021-01864-1
[173] A. A. Kroeger, A. Karton. Graphene-induced planarization of cyclooctatetraene derivatives. Journal of Computational Chemistry, 43, 96–105 (2022). https://doi.org/10.1002/jcc.26774 [Selected for Journal Front Cover]
[172] A. Karton. Shapeshifting radicals. Chemical Physics, 552, 111373 (2022). https://doi.org/10.1016/j.chemphys.2021.111373
[171] R. Thenarukandiyil, E. Paenurk, A. Wong, N. Fridman, A. Karton, R. Carmieli, G. Ménard, R. Gershoni-Poranne, Graham de Ruiter. Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: a Combined Spectroscopic and Computational Study. Inorganic Chemistry, 60, 18296 (2021). https://doi.org/10.1021/acs.inorgchem.1c02925
[170] A. Karton. High-level thermochemistry for the octasulfur ring: A converged coupled cluster perspective for a challenging second-row system. Chemical Physics Impact, 3, 100047 (2021). https://doi.org/10.1016/j.chphi.2021.100047
[169] S. Kozuch, A. Karton, S. Jalife, G. Merino. Nonclassical 21-homododecahedryl cation rearrangement Re-Revisited: Fluxionality by Quantum Mechanical Tunnelling. Chemical Communications, 57, 10735–10738 (2021). https://doi.org/10.1039/d1cc04036g
[168] A. Aghajamali, A. Karton. Comparative study of carbon force fields for the simulation of carbon onions. Australian Journal of Chemistry, 74, 709–714 (2021). https://doi.org/10.1071/CH21172
[167] A. Karton, B. Chan. Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective. Journal of Chemical & Engineering Data, 9, 3453–3462 (2021). https://doi.org/10.1021/acs.jced.1c00256
[166] B. Chan, A. Karton. Polycyclic Aromatic Hydrocarbons: From Small Molecules Through Nano-Sized Species Towards Bulk Graphene. Physical Chemistry Chemical Physics, 23, 17713–17723 (2021). https://doi.org/10.1039/D1CP01659H
[165] A. Aghajamali, A. Karton. Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes? Chemical Physics Letters, 779, 138853 (2021). https://doi.org/10.1016/j.cplett.2021.138853 [Selected as Editor's Choice] [Selected for Journal Front Cover]
[164] A. A. Kroeger, A. Karton. Perylene bisimide cyclophanes as receptors for planar transition structures – Catalysis of stereoinversions by shape-complementarity and noncovalent π–π interactions. Organic Chemistry Frontiers, 8, 4408–4418 (2021). https://doi.org/10.1039/D1QO00755F [Selected for the themed collection: Macrocycle-based Supramolecular Elements]
[163] A. Karton, P. R. Spackman. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures. Journal of Computational Chemistry, 42, 1590–1601 (2021). https://doi.org/10.1002/jcc.26698
[162] S. Kozuch, T. Schleif, A. Karton. Quantum Mechanical Tunnelling: the Missing Term to Achieve sub-kJ/mol Barrier Heights. Physical Chemistry Chemical Physics, 23, 10888–10898 (2021). https://doi.org/10.1039/D1CP01275D
[161] A. Baroudi, A. Karton. Mechanistic insights into the autocatalyzed rearrangement of 2-bromooxazolines to 2-bromoisocyanates by means of high-level quantum chemical methods. Journal of Physical Organic Chemistry, e4214 (2021). https://doi.org/10.1002/poc.4214
[160] Z. Liu, T. Hussain, A. Karton, S. Er. Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization. Applied Surface Science, 556, 149709 (2021). https://doi.org/10.1016/j.apsusc.2021.149709
[159] A. Karton, J. M. L. Martin. Prototypical π-π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods. Journal of Chemical Physics, 154, 124117 (2021). https://doi.org/10.1063/5.0043046
[158] A. A. Kroeger, A. Karton. π-π Catalysis in carbon flatland – Flipping [8]Annulene on graphene. Chemistry - A European Journal, 27, 3420–3426 (2021). https://doi.org/10.1002/chem.202004045
[157] S. Garhwal, A. A. Kroeger, R. Thenarukandiyil, N. Fridman, A. Karton, G. de Ruiter. Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration. Inorganic Chemistry, 60, 494–504 (2021). https://doi.org/10.1021/acs.inorgchem.0c03451
[156] S. L. Waite, A. Karton, B. Chan, A. J. Page. Thermochemical Stabilities of Giant Fullerenes using Density Functional Tight Binding Theory with Isodesmic-Type Reactions. Journal of Computational Chemistry, 42, 222–230 (2021). https://doi.org/10.1002/jcc.26449
[155] A. Karton. Can density functional theory 'Cope' with highly fluxional shapeshifting molecules? Chemical Physics, 540, 111013 (2021). https://doi.org/10.1016/j.chemphys.2020.111013
[154] P. Panigrahi, K. Alhameedi, A. Karton, R. Ahuja, T. Hussain. Improved Metal Storage Properties of Functionalized Carbon Nitride (C4N) Monolayers: Efficient Anodes Material for Divalent Batteries. Surfaces and Interfaces, 21, 100758 (2021). https://doi.org/10.1016/j.surfin.2020.100758
[153] A. Ngoipala, T. Kaewmaraya, T. Hussain, A. Karton. Scavenging Properties of Yttrium Nitride Monolayer Towards Toxic Sulfur Gases. Applied Surface Science, 537, 147711 (2021). https://doi.org/10.1016/j.apsusc.2020.147711
[152] T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, W. Jarernboon, D. Singh, R. Ahuja, A. Karton, T. Hussain. Novel Green Phosphorene as a Superior Chemical Gas Sensing Material. Journal of Hazardous Materials, 401, 123340 (2021). https://doi.org/10.1016/j.jhazmat.2020.123340
[151] A. Karton. Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab inito methods. Chemical Physics Letters, 759, 138018 (2020). https://doi.org/10.1016/j.cplett.2020.138018
[150] A. Karton. Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions. Journal of Physical Chemistry A, 124, 6977–6985 (2020). https://doi.org/10.1021/acs.jpca.0c05386 [Selected for Journal Front Cover]
[149] M. Thomas, I. Suarez-Martinez, L.-J. Yu, A. Karton, G. Chandler, M. Robinson, I. Cherchneff, D. Talbi, D. Spagnoli. Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures. Physical Chemistry Chemical Physics, 22, 21005–21014 (2020). https://doi.org/10.1039/D0CP02622K [Selected for Journal inside Front Cover]
[148] A. Karton. Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies. Journal of Chemical Physics, 153, 024102 (2020). https://doi.org/10.1063/5.0011674
[147] A. A. Kroeger, J. F. Hooper, A. Karton. Pristine graphene as a racemization catalyst for axially chiral BINOL. ChemPhysChem, 21, 1675–1681 (2020). https://doi.org/10.1002/cphc.202000426 [Selected for the Hot Topic: Carbon, Graphite, and Graphene Collection]
[146] S. J. Tonkin, C. T. Gibson, J. A. Campbell, D. A. Lewis, A. Karton, T. Hasell, J. M. Chalker. Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization. Chemical Science, 11, 5537–5546 (2020). https://doi.org/10.1039/D0SC00855A [Highlighted on the National Computational Infrastructure Website]
[145] A. Savateev, N. V. Tarakina, V. Strauss, T. Hussain, K. ten Brummelhuis, J. M. S. Vadillo, Y. Markushyna, S. Mazzanti, A. P. Tyutyunnik, R. Walczak, M. Oschatz, D. Guldi, A. Karton, M. Antonietti. Potassium Poly(Heptazine Imide) – Metal-free Solid State Triplet Sensitizer in Cascade Energy Transfer and [3+2]-cycloadditions. Angewandte Chemie International Edition, 59, 15061–15068 (2020). https://doi.org/10.1002/anie.202004747 [Selected for the Hot Topic: Carbon, Graphite, and Graphene Collection] [Highlighted on the Nature blog Nature Research Chemistry Community]
[144] N. A. Lundquist, A. D. Tikoalu, M. J. H. Worthington, R. Shapter, S. J. Tonkin, F. Stojcevski, M. Mann, C. T. Gibson, J. R. Gascooke, A. Karton, L. C. Henderson, L. J. Esdaile, J. M. Chalker. Reactive compression molding post-inverse vulcanization: A method to assemble, recycle, and repurpose sulfur polymers and composites. Chemistry - A European Journal, 26, 10035–10044 (2020). https://doi.org/10.1002/chem.202001841
[143] T. Hussain, E. Olsson, K. Alhameedi, Q. Cai, A. Karton. Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries. Journal of Physical Chemistry C, 124, 9734–9745 (2020). https://dx.doi.org/10.1021/acs.jpcc.0c01216
[142] C. Lakmuang, A. A. Kroeger, A. Karton. Criegee intermediate decomposition pathways for the formation of o-toluic acid and 2-methylphenylformate. Chemical Physics Letters, 748, 137399 (2020). https://doi.org/10.1016/j.cplett.2020.137399
[141] E. Olsson, T. Hussain, A. Karton, Q. Cai. The adsorption and migration behaviour of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene. Carbon, 163, 276–287 (2020). https://doi.org/10.1016/j.carbon.2020.03.028
[140] H. Li, R. Papadakis, T. Hussain, A. Karton, J. Liu. Moiré patterns arising from bilayer graphone/graphene superlattice. Nano Research, 13, 1060–1064 (2020). https://doi.org/10.1007/s12274-020-2744-6
[139] T. Hussain, M. Sajjad, D. Singh, H. Bae, H. Lee, J. A. Larsson, R. Ahuja, A. Karton. Sensing of Volatile Organic Compounds on Two-Dimensional Nitrogenated Holey Graphene, Graphdiyne, and Their Heterostructure. Carbon, 163, 213–223 (2020). https://doi.org/10.1016/j.carbon.2020.02.078
[138] P. Panigrahia, A. Kumar, A. Karton, R. Ahuja, T. Hussain. Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping. International Journal of Hydrogen Energy, 45, 3035–3045 (2020). https://doi.org/10.1016/j.ijhydene.2019.11.184
[137] N. Job, A. Karton, K. Thirumoorthy, A. Cooksy, V. Thimmakondu. Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory. Journal of Physical Chemistry A, 124, 987–1002 (2020). https://doi.org/10.1021/acs.jpca.9b11742
[136] L.-J. Yu, S. G. Dale, B. Chan, A. Karton. Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds. Chemical Physics, 531, 110676 (2020). https://doi.org/10.1016/j.chemphys.2019.110676 [the structures in the NGC14 database can be downloaded here]
[135] C. D. Smith, A. Karton. Kinetics and thermodynamics of reactions involving Criegee intermediates: An assessment of DFT and ab initio methods through comparison with CCSDT(Q)/CBS data. Journal of Computational Chemistry, 41, 328–339 (2020). https://doi.org/10.1002/jcc.26106
[134] C. Hee, D. Ho, A. Karton, G. Nealon, J. Kretzmann, M. Norret, S. Iyer. Macromolecular approach for targeted radioimmunotherapy in Non-Hodgkin’s Lymphoma. Chemical Communications, 55, 14506–14509 (2019). https://doi.org/10.1039/c9cc06603a
[133] A. Karton. Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference molecule. Chemical Physics Letters, 737, 136810 (2019). https://doi.org/10.1016/j.cplett.2019.136810 [Selected as Editor's Choice] [Selected for Journal Front Cover]
[132] P. Panigrahi, T. Hussain, A. Karton, R. Ahuja. Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. ACS Sensors, 4, 2646–2653 (2019). https://doi.org/10.1021/acssensors.9b01044
[131] A. A. Kroeger, A. Karton. Catalysis by pure graphene – From supporting actor to protagonist through shape complementarity. Journal of Organic Chemistry, 84, 11343–11347 (2019). https://doi.org/10.1021/acs.joc.9b01909
[130] H. Vovusha, T. Hussain, M. Sajjad, H. Lee, A. Karton, R. Ahuja, U. Schwingenschlögl. Sensitivity Enhancement of Stanene Towards Toxic SO2 and H2S. Applied Surface Science, 495, 143622 (2019). https://doi.org/10.1016/j.apsusc.2019.143622
[129] A. Karton. Highly 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) contributions. Journal of Physical Chemistry A, 123, 6720–6732 (2019). https://doi.org/10.1021/acs.jpca.9b04611 [Download Cartesian coordinates for BH28 database]
[128] V. Thimmakondu, I. Ulusoy, A. K. Wilson, A. Karton. Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory. Journal of Physical Chemistry A, 123, 6618–6627 (2019). https://doi.org/10.1021/acs.jpca.9b06036
[127] B. Chan, A. Karton, K. Raghavachari. G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main Group Elements up to Radon. Journal of Chemical Theory and Computation, 15, 4478–4484 (2019). https://doi.org/10.1021/acs.jctc.9b00449
[126] A. Karton. Thermochemistry of guanine tautomers re-examined by means of high-level CCSD(T) composite ab inito methods. Australian Journal of Chemistry, 72, 607–613 (2019). https://doi.org/10.1071/CH19276
[125] T. Nguyen, D. Talbi, E. Congiu, S. Baouche, A. Karton, J.-C. Loison, F. Dulieu. Experimental and theoretical study of the chemical network of the hydrogenation of NO on interstellar dust grains. ACS Earth and Space Chemistry, 3, 1196–1207 (2019). https://doi.org/10.1021/acsearthspacechem.9b00063
[124] K. Alhameedi, T. Hussain, D. Jayatilaka, A. Karton. Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions. Carbon, 152, 344–353 (2019). https://doi.org/10.1016/j.carbon.2019.05.080
[123] S. P. Thomas, A. Grosjean, G. R. Flematti, A. Karton, A. N. Sobolev, A. J. Edwards, R. O. Piltz, B. B. Iversen, G. A. Koutsantonis, M. A. Spackman. Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism. Angewandte Chemie International Edition, 58, 10255–10259 (2019). https://doi.org/10.1002/ange.201905085
[122] A. A. Kroeger, A. Karton. Thermochemistry of phosphorus sulfide cages: An extreme challenge for high-level ab initio methods. Structural Chemistry, 30, 1665–1675 (2019). https://doi.org/10.1007/s11224-019-01352-7
[121] S. Sun, T. Hussain, W. Zhang, A. Karton. Blue Phosphorene Monolayers as Potential Nano Sensors for Volatile Organic Compounds Under Point Defects. Applied Surface Science, 486, 52–57 (2019). https://doi.org/10.1016/j.apsusc.2019.04.223
[120] W. Chen, A. Karton, T. Hussain, S. Javaid, F. Wang, Y. Pang, G. Jia. Shape and Phase Control of Colloidal ZnSe Nanocrystals by Tailoring Se Precursor Activity. CrystEngComm, 21, 2955–2961 (2019). https://doi.org/10.1039/C9CE00078J
[119] T. Hussain, B. Mortazavi, H. Bae, T. Rabczuk, H. Lee, A. Karton. Enhancement in Hydrogen Storage Capacities of Light Metal Functionalized Boron–Graphdiyne Nanosheets. Carbon, 147, 199–205 (2019). https://doi.org/10.1016/j.carbon.2019.02.085
[118] L. Carroll, A. Karton, L. Radom, M. J. Davies, D. I. Pattison. Carnosine and carcinine derivatives rapidly react with hypochlorous acid to form chloramines and dichloramines. Chemical Research in Toxicology, 32, 513–525 (2019). https://doi.org/10.1021/acs.chemrestox.8b00363
[117] J. Liu, L.-J. Yu, G. Yue, N. Wang, Z. Cui, L. Hou, J. Li, Q. Li, A. Karton, Q. Cheng, L. Jiang, Y. Zhao. Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control. Advanced Functional Materials, 29, 1808501 (2019). https://doi.org/10.1002/adfm.201808501
[116] L. Wylie, K. Oyaizu, A. Karton, M. Yoshizawa-Fujita, E. Izgorodina. Towards Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective. ACS Sustainable Chemistry & Engineering, 7, 5367–5375 (2019). https://doi.org/10.1021/acssuschemeng.8b06393 [Selected for Journal Front Cover] [Selected for Acs. Sustain. Chem. Eng. Virtual Special Issue on Advanced Reaction Media]
[115] K. Alhameedi, A. Karton, D. Jayatilaka, T. Hussain. Metal functionalized inorganic nano-sheets as promising materials for clean energy storage. Applied Surface Science, 471, 887–892 (2019). https://doi.org/10.1016/j.apsusc.2018.12.036
[114] A. Karton, S. L. Waite, A. J. Page. Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob’s Ladder. Journal of Physical Chemistry A, 123, 257–266 (2019). [Selected for Journal inside Front Cover] https://doi.org/10.1021/acs.jpca.8b10240
[113] J. Hu, F. Sarrami, H. Li, G. Zhang, K. A. Stubbs, E. Lacey, S. G. Stewart, A. Karton, A. M. Piggott, Y.-H. Chooi. Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system. Chemical Science, 10, 1457–1465 (2019). https://doi.org/10.1039/c8sc02870b
[112] O. Faye, T. Hussain, A. Karton, J. Szpunar. Tailoring the capability of carbon nitride (C3N) nanosheets towards hydrogen storage upon light transition metal decoration. Nanotechnology, 30, 075404 (2019). https://doi.org/10.1088/1361-6528/aaf3ed
[111] A. Baroudi, A. Karton. Deciphering the exceptional selectivity of semipinacol rearrangements in cis-fused β-lactam diols using high-level quantum chemical methods. Organic Chemistry Frontiers, 6, 725–731 (2019). [Selected for Journal inside Front Cover] https://doi.org/10.1039/C8QO01092G
[110] T. Hussain, D. Singh, S. K. Gupta, A. Karton, R. Ahuja. Efficient and selective sensing of nitrogen containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions. Applied Surface Science, 469, 775–780 (2019). https://doi.org/10.1016/j.apsusc.2018.11.020
[109] A. A. Kroeger, A. Karton. A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. Journal of Computational Chemistry, 40, 630–637 (2019). [Selected for Journal inside Front Cover] https://doi.org/10.1002/jcc.25595 (available for free here: https://rdcu.be/bagMm).
[108] K. Thirumoorthy, A. Karton, V. S. Thimmakondu. From high-energy C7H2 isomers with a planar tetracoordinate carbon atom to an experimentally known carbene. Journal of Physical Chemistry A, 122, 9054–9064 (2018). https://dx.doi.org/10.1021/acs.jpca.8b08809
[107] T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, A. Karton, T. Hussain. Drastic Improvement in Gas Sensing Characteristics of Phosphorene Nanosheets Under Vacancy Defects and Elemental Functionalization. Journal of Physical Chemistry C, 122, 20186–20193 (2018). https://doi.org/10.1021/acs.jpcc.8b06803
[106] F. Sarrami, A. A. Kroeger, A. Karton. Mechanistic insights into the water-catalysed ring-opening reaction of vitamin E by means of double-hybrid density functional theory. Chemical Physics Letters, 708, 123–129 (2018). https://doi.org/10.1016/j.cplett.2018.07.036
[105] M. Fugel, M. F. Hesse, R. Pal, J. Beckmann, D. Jayatilaka, P. Luger, W. Morgenroth, A. Karton, G. S. Chandler, P. Bultinck, M. J. Turner, S. Grabowsky. Tuning the basicity of siloxane systems – An investigation based on real space and natural bond orbital indicators. Chemistry - A European Journal, 24, 15275–15286 (2018). http://dx.doi.org/10.1002/chem.201802197
[104] K. Alhameedi, A. Karton, D. Jayatilaka, S. P. Thomas. Bond orders for intermolecular interactions in crystals: Charge transfer, ionicity and the conservation of bond order. IUCrJ, 5, 635–646 (2018). https://doi.org/10.1107/S2052252518010758
[103] T. Hussain, H. Vovusha, T. Kaewmaraya, A. Karton, V. Amornkitbamrung, R. Ahuja. Graphitic carbon nitride nanosheets functionalized with selected transition metal dopants: An efficient way to store CO2. Nanotechnology, 29, 415502 (2018). https://doi.org/10.1088/1361-6528/aad2ed
[102] A. Karton, L. K. McKemmish. Can popular DFT approximations and truncated coupled cluster theory describe the potential energy surface of the beryllium dimer? Australian Journal of Chemistry, 71, 804–810 (2018). https://doi.org/10.1071/CH18269
[101] A. Karton. Post-CCSD(T) contributions to total atomization energies in multireference systems. Journal of Chemical Physics, 149, 034102 (2018). https://doi.org/10.1063/1.5036795
[100] S. Klawohn, M. Kaupp, A. Karton. MVO-10. A gas-phase oxide benchmark for localization/delocalization in mixed-valence systems. Journal of Chemical Theory and Computation, 14, 3512–3523 (2018). http://dx.doi.org/10.1021/acs.jctc.8b00289
[99] A. Karton, V. S. Thimmakondu. CCSDT(Q)/CBS thermochemistry for the D5h –> D10h isomerization in the C10 carbon cluster: Getting the right answer for the right reason. Chemical Physics Letters, 706, 19–23 (2018). https://doi.org/10.1016/j.cplett.2018.05.062
[98] S. Moradi, M. Taran, P. Mohajeri, K. Sadrjavadi, F. Sarrami, A. Karton, M. Shahlaei. Study 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 methods. Journal of Molecular Liquids, 262, 204–217 (2018). https://doi.org/10.1016/j.molliq.2018.04.089
[97] V. S. Thimmakondu, A. Karton. The quest for the carbene bent-pentadiynylidene isomer of C5H2. Chemical Physics, 515, 411–417 (2018). https://doi.org/10.1016/j.chemphys.2018.04.023
[96] S. L. Waite, B. Chan, A. Karton, A. J. Page. Accurate thermochemical and kinetic stabilities of C84 isomers. Journal of Physical Chemistry A, 122, 4768–4777 (2018). https://dx.doi.org/10.1021/acs.jpca.8b02404
[95] A. Salehabadi, F. Sarrami, M. Salavati-Niasari, T. Gholami, D. Spagnoli, A. Karton. Dy3Al2(AlO4)3 Ceramic nanogarnets: Sol-gel auto-combustion synthesis, characterization and joint experimental and computational structural analysis for electrochemical hydrogen storage performances. Journal of Alloys and Compounds, 744, 574–582 (2018). https://doi.org/10.1016/j.jallcom.2018.02.117
[94] B. Bohman, A. Karton, G. R Flematti, A. Scaffidi, R. Peakall. Structure-activity studies of semiochemicals from Caladenia plicata for sexual deception. Journal of Chemical Ecology, 44, 436–443 (2018). https://doi.org/10.1007/s10886-018-0946-0
[93] F. Sarrami, F. Mackenzie-Rae, A. Karton. A computational investigation of the sulphuric acid-catalysed 1,4-hydrogen transfer in higher Criegee intermediates. International Journal of Quantum Chemistry, 118, e25599 (2018). https://dx.doi.org/10.1002/qua.25599
[92] K. Alhameedi, B. Bohman, A. Karton, D. Jayatilaka. A Roby-Gould bond index method in structure elucidation by mass spectrometry. International Journal of Quantum Chemistry, 118, e25603 (2018). https://dx.doi.org/10.1002/qua.25603
[91] A. Karton, M. Brunner, M. J. Howard, G. G. Warr, R. Atkin. The high performance of choline arginate for biomass pretreatment is due to remarkably strong hydrogen bonding by the anion. ACS Sustainable Chemistry & Engineering, 6, 4115–4121 (2018). https://dx.doi.org/10.1021/acssuschemeng.7b04489
[90] M. K. Kesharwani, A. Karton, N. Sylvetsky, J. M. L. Martin. The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit. Australian Journal of Chemistry, 71, 238–248 (2018). https://doi.org/10.1071/CH17588
[89] P. R. Spackman, B. Bohman, A. Karton, D. Jayatilaka. Assessment of the Quantum Chemical Electron Impact Mass Spectrum (QCEIMS) prediction method against experimental data. International Journal of Quantum Chemistry, 118, e25460 (2018). http://dx.doi.org/10.1002/qua.25460
[88] A. A. Kroeger, A. Karton. A computational investigation of the uncatalysed and water-catalysed acyl rearrangements in ingenol esters. Australian Journal of Chemistry, 71, 212–221 (2018). https://doi.org/10.1071/CH17501
[87] J. Liu, N. Wang, L.-J. Yu, A. Karton, W. Li, W. Zhang, F. Guo, L. Hou, Q. Cheng, L. Jiang, D. A. Weitz, Y. Zhao. Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation. Nature Communications, 8, 2011 (2017). https://doi.org/10.1038/s41467-017-02198-5
[86] L.-J. Yu, E. Golden, N. Chen, Y. Zhao, A. Vrielink, A. Karton. Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase. Scientific Reports, 7, 17265 (2017). https://doi.org/10.1038/10.1038/s41598-017-17503-x7
[85] F. Sarrami, L.-J. Yu, A. Karton. Computational design of carnosine-based HOBr antioxidants. Journal of Computer-Aided Molecular Design, 31, 905–913 (2017). http://dx.doi.org/10.1007/s10822-017-0060-3
[84] A. Salehabadi, M. Salavati-Niasari, F. Sarrami, A. Karton. Sol-gel auto-combustion synthesis and physicochemical properties of BaAl2O4 nanoparticles; Electrochemical hydrogen storage performance and density functional theory. Renewable Energy, 114B, 1419–1426 (2017) https://doi.org/10.1016/j.renene.2017.07.119
[83] V. S. Thimmakondu, A. Karton. Energetic and spectroscopic properties of the low-lying C7H2 isomers: A high-level ab initio perspective. Physical Chemistry Chemical Physics, 19, 17685–17697 (2017). [Selected for the 2017 HOT PCCP Articles Collection] http://dx.doi.org/10.1039/C7CP02848B
[82] B. S. D. R. Vamhindi, A. Karton. Can dispersion-corrected DFT adequately describe binding energies in strongly interacting C6X6•••C2Xn π–π complexes? Chemical Physics, 493, 12–19 (2017). http://dx.doi.org/10.1016/j.chemphys.2017.05.020
[81] A. Karton, N. Sylvetsky, J. M. L. Martin. W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. Journal of Computational Chemistry, 38, 2063–2075 (2017). http://dx.doi.org/10.1002/jcc.24854 [Supporting Information] [Download the structures and reference values in the W4-17 database]
[80] F. Sarrami, L.-J. Yu, W. Wan, A. Karton. Sulphuric acid-catalysed formation of hemiacetal from glyoxal and ethanol. Chemical Physics Letters, 675, 27–34 (2017). [Selected as Editor's Choice] http://dx.doi.org/10.1016/j.cplett.2017.02.084
[79] E. Golden, L.-J. Yu, F. Meilleur, M. P. Blakeley, A. P. Duff, A. Karton, A. Vrielink. An extended N–H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase. Scientific Reports, 7, 40517 (2017). http://dx.doi.org/10.1038/srep40517
[78] Y. G. Zhu, Q. Liu, Y. Rong, H. Chen, J. Yang, C. Jia, L.-J. Yu, A. Karton, Y. Ren, X. Xu, S. Adams, Q. Wang. Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries. Nature Communications, 8, 14308 (2017). http://dx.doi.org/10.1038/ncomms14308
[77] A. Karton. How reliable is DFT in predicting the relative energies of polycyclic aromatic hydrocarbon isomers? Comparison of functionals from different rungs of Jacob's Ladder. Journal of Computational Chemistry, 38, 370–382 (2017). [Selected for Journal Front Cover] http://dx.doi.org/10.1002/jcc.24669
[76] L. Kaliyeva, Shingis Zhumagali, N. Akhmetova, A. Karton, R. J. O’Reilly. Stability of the Chlorinated Derivatives of the DNA/RNA Nucleobases, Purine and Pyrimidine toward Radical Formation via Homolytic C–Cl Bond Dissociation. International Journal of Quantum Chemistry, 117, e25319 (2017). https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25319
[75] M. W. Shi, L.-J. Yu, S. P. Thomas, A. Karton, M. A. Spackman. Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules. CrystEngComm, 18, 8653–8663 (2016). http://dx.doi.org/10.1039/C6CE02039A
[74] B. Chan, A. Karton, K. Raghavachari, L. Radom. Restricted Open-Shell G4(MP2)-Type Procedures. Journal of Physical Chemistry A, 120, 9299–9304 (2016). http://dx.doi.org/10.1021/acs.jpca.6b09361
[73] L.-J. Yu, W. Wan, A. Karton. Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties. Chemical Physics, 480, 23–35 (2016). http://dx.doi.org/10.1016/j.chemphys.2016.10.009 [Download the suite of databases used in this manuscript]
[72] F. Mackenzie-Rae, A. Karton, S. Saunders. Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene. Physical Chemistry Chemical Physics, 18, 27991–28002 (2016). http://dx.doi.org/10.1039/C6CP04695A
[71] P. R. Spackman, D. Jayatilaka, A. Karton. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures. Journal of Chemical Physics, 145, 104101 (2016). http://dx.doi.org/10.1063/1.4962168 [Download the 122 reference geometries in the W4-11-GEOM database]
[70] M. Kaupp, A. Karton, F. A. Bischoff. [Al2O4]–, a benchmark gas-phase class II mixed-valence radical anion for the evaluation of quantum-chemical methods. Journal of Chemical Theory and Computation, 12, 3796–3806 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00594
[69] F. Sarrami, L.-J. Yu, A. Karton. Thermochemistry of icosahedral closo-dicarboranes: A composite ab initio quantum-chemical perspective. Canadian Journal of Chemistry, 69, 1082–1089 (2016). http://dx.doi.org/10.1139/cjc-2016-0272
[68] C. R. Lin, L.-J. Yu, S. Li, A. Karton. To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement. Chemical Physics Letters, 659, 100–104 (2016). http://dx.doi.org/10.1016/j.cplett.2016.07.018
[67] N. Sylvetsky, K. A. Peterson, A. Karton, J. M. L. Martin. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? Journal of Chemical Physics, 144, 214101 (2016). http://dx.doi.org/10.1063/1.4952410
[66] W. Wan, L.-J. Yu, A. Karton. Mechanistic insights into water-catalysed formation of levoglucosenone from anhydrosugar intermediates by means of high-level theoretical procedures. Australian Journal of Chemistry, 69, 943–949 (2016). http://dx.doi.org/10.1071/CH16206
[65] B. Chan, A. Karton, C. J. Easton, L. Radom. α-Hydrogen abstraction by •OH and •SH radicals from amino acids and their peptide derivatives. Journal of Chemical Theory and Computation, 12, 1606–1613 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00007
[64] A. Karton. A computational chemist’s guide to accurate thermochemistry for organic molecules. Wiley Interdisciplinary Reviews: Computational Molecular Science, 6, 292–310 (2016). [Selected for Journal Front Cover] [Highly Cited, ISI Web of Science] http://dx.doi.org/10.1002/wcms.1249
[63] A. Karton. How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes? Chemical Physics Letters, 645, 118–122 (2016). http://dx.doi.org/10.1016/j.cplett.2015.12.048
[62] M. K. Kesharwani, A. Karton, J. M. L. Martin. Benchmark ab initio conformational energies for the proteinogenic amino acids through explicitly correlated methods. Assessment of density functional methods. Journal of Chemical Theory and Computation, 12, 444–454 (2016). http://dx.doi.org/10.1021/acs.jctc.5b01066
[61] B. Bohman, A. Karton, R. C. M. Dixon, R. A. Barrow, R. Peakall. Parapheromones for thynnine wasps. Journal of Chemical Ecology, 42, 17–23 (2016). http://dx.doi.org/10.1007/s10886-015-0660-0
[60] W. Wan, A. Karton. Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene. Chemical Physics Letters, 643, 34–38 (2016). http://dx.doi.org/10.1016/j.cplett.2015.11.009
[59] R. J. O’Reilly, A. Karton. A dataset of highly accurate homolytic N–Br bond dissociation energies obtained by means of W2 theory. International Journal of Quantum Chemistry, 116, 52–60 (2016). [Selected for Journal Front Cover] http://dx.doi.org/10.1002/qua.25024
[58] A. Karton, P. R. Schreiner, J. M. L. Martin. Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry, 37, 49–58 (2016). http://dx.doi.org/10.1002/jcc.23963
[57] L.-J. Yu, F. Sarrami, R. J. O’Reilly, A. Karton. Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions? Molecular Physics, 114, 21–33 (2016). http://dx.doi.org/10.1080/00268976.2015.1081418 [Download Cartesian coordinates for CR20 database]
[56] L.-J. Yu, F. Sarrami, R. J. O’Reilly, A. Karton. Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles' heel for DFT and standard ab initio procedures. Chemical Physics, 458, 1–8 (2015). http://dx.doi.org/10.1016/j.chemphys.2015.07.005 [Download Cartesian coordinates for CRBH20 database]
[55] P. R. Spackman, A. Karton. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes. AIP Advances, 5, 057148 (2015). http://dx.doi.org/10.1063/1.4921697
[54] A. Karton, L. Goerigk. Accurate reaction barrier heights of pericyclic reactions: surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies. Journal of Computational Chemistry, 36, 622–632 (2015). [Selected for Journal Front Cover] http://dx.doi.org/10.1002/jcc.23837
[53] L.-J. Yu, F. Sarrami, A. Karton, R. J. O’Reilly. An assessment of theoretical procedures for π-conjugation stabilization energies in enones. Molecular Physics, 113, 1284–1296 (2015). http://dx.doi.org/10.1080/00268976.2014.986238 [Download Cartesian coordinates for EIE22 database]
[52] M. Kettner, A. Karton, A. J. McKinley, D. A. Wild. The CH3CHOO ‘Criegee intermediate’ and its anion: isomers, infrared spectra, and W3-F12 energetics. Chemical Physics Letters, 621, 193–198 (2015). https://dx.doi.org/10.1016/j.cplett.2014.12.037
[51] E. Golden, A. Karton, A. Vrielink. High Resolution Structures of Cholesterol Oxidase in the Reduced State Provide Insights into Redox Stabilization. Acta Crystallographica Section D, D70, 3155–3166 (2014). http://dx.doi.org/10.1107/s139900471402286x
[50] A. Karton. Inversion and rotation processes involving non-planar aromatic compounds catalyzed by extended polycyclic aromatic hydrocarbons. Chemical Physics Letters, 614, 156–161 (2014). [This work was highlighted on a number of science websites, including: UWA News, NCI Supercomputer News, Australian Academy of Technological Sciences and Engineering (ATSE Focus), Phys Org, Asian Scientist, R&D Magazine, and Nanowerk] http://dx.doi.org/10.1016/j.cplett.2014.09.032
[49] L.-J. Yu, A. Karton. Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes. Chemical Physics, 441, 166–177 (2014). [Selected for Journal Front Cover] [Highlight in CCH] http://dx.doi.org/10.1016/j.chemphys.2014.07.015 [Download database: http://dx.doi.org/10.6084/m9.figshare.23008151]
[48] A. Karton, D. Talbi. Pinning the most stable HxCyOz isomers in space by means of high-level theoretical procedures. Chemical Physics, 436–7, 22–28 (2014). http://dx.doi.org/10.1016/j.chemphys.2014.03.010 [Download database: http://dx.doi.org/10.6084/m9.figshare.22977878]
[47] A. Karton, L.-J. Yu, M. K. Kesharwani, J. M. L. Martin. Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories. Theoretical Chemistry Accounts, 133, 1483 (2014). http://dx.doi.org/10.1007/s00214-014-1483-8
[46] P. Ghesquière, D. Talbi, A. Karton. The reaction of the benzene cation with acetylenes for the growth of PAHs in the interstellar medium. Chemical Physics Letters, 595–6, 13–19 (2014). http://dx.doi.org/10.1016/j.cplett.2014.01.040
[45] A. Karton. Inorganic acid-catalyzed tautomerization of vinyl alcohol to acetaldehyde. Chemical Physics Letters, 592, 330–333 (2014). [Selected as Editor's Choice] http://dx.doi.org/10.1016/j.cplett.2013.12.062 [Download database: http://dx.doi.org/10.6084/m9.figshare.22984118]
[44] A. Karton, M. Kettner, D. A. Wild. Sneaking up on the Criegee intermediate from below: predicted photoelectron spectrum of the CH2OO– anion and W3-F12 electron affinity of CH2OO. Chemical Physics Letters, 585, 15–20 (2013). http://dx.doi.org/10.1016/j.cplett.2013.08.075
[43] L. Goerigk, A. Karton, J. M. L. Martin, L. Radom. Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics (Communication), 15, 7028–7031 (2013). [LG and AK are equal contributors] [Selected for Journal Cover] http://dx.doi.org/10.1039/c3cp00057e [Download database: http://dx.doi.org/10.6084/m9.figshare.22985237]
[42] U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin. The melatonin conformer space: benchmark and assessment of wavefunction and DFT methods for a paradigmatic biological and pharmacological molecule. Journal of Physical Chemistry A, 117, 2269–2277 (2013). [Highlight in CCH] http://dx.doi.org/10.1021/jp312644t
[41] A. Karton, B. Chan, K. Raghavachari, L. Radom. Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. Journal of Physical Chemistry A, 117, 1834–1842 (2013). [Selected for Journal Front Cover] http://dx.doi.org/10.1021/jp312585r
[40] R. J. O’Reilly, A. Karton, L. Radom. Effect of substituents on the preferred modes of one-electron reductive cleavage of N–Cl and N–Br bonds. Journal of Physical Chemistry A, 117, 460–472 (2013). http://dx.doi.org/10.1021/jp310048f
[39] U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin. A simple DFT-based diagnostic for nondynamical correlation. Theoretical Chemistry Accounts, 132, 1291 (2013). http://link.springer.com/article/10.1007/s00214-012-1291-y
[38] A. Karton, R. J. O’Reilly, D. I. Pattison, M. J. Davies, L. Radom. Computational design of effective, bioinspired HOCl antioxidants: The role of intramolecular Cl+ and H+ shifts. Journal of the American Chemical Society, 134, 19240–19245 (2012). http://dx.doi.org/10.1021/ja309273n
[This work was highlighted in the January 2013 edition of Nature Chemistry, in the French Tribune and Hindustan Times newspapers, and in leading websites: Phys Org, myScience, HPCwire and TopNews]
[37] B. Chan, A. Karton, K. Raghavachari, L. Radom. Heats of formation for CrO, CrO2 and CrO3: An extreme challenge for black-box composite procedures. Journal of Chemical Theory and Computation, 8, 3159–3166 (2012). http://dx.doi.org/10.1021/ct300495m
[36] A. Karton, R. J. O’Reilly, B. Chan, L. Radom. Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures–a caveat. Journal of Chemical Theory and Computation, 8, 3128–3136 (2012). http://dx.doi.org/10.1021/ct3004723
[35] A. Karton, J. M. L. Martin. Comment on: “Revised electron affinity of SF6 from kinetic data” [J. Chem. Phys. 136, 121102 (2012)]. Journal of Chemical Physics, 136, 197101 (2012). http://dx.doi.org/10.1063/1.4719180
[34] A. Karton, J. M. L. Martin. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: How accurate are DFT, double-hybrid and composite ab initio procedures? Molecular Physics, 110, 2477–2491 (2012). http://dx.doi.org/10.1080/00268976.2012.698316 [Download database: http://dx.doi.org/10.6084/m9.figshare.22976018]
[33] A. Karton, R. J. O’Reilly, L. Radom. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. Journal of Physical Chemistry A, 116, 4211–4221 (2012). http://dx.doi.org/10.1021/jp301499y [Download database: http://dx.doi.org/10.6084/m9.figshare.22985945]
[32] A. Karton, J. M. L. Martin. Explicitly correlated Wn theory: W1-F12 and W2-F12, Journal of Chemical Physics, 136, 124114 (2012). http://dx.doi.org/10.1063/1.3697678
[31] R. J. O’Reilly, A. Karton, L. Radom. N−H and N−Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data. International Journal of Quantum Chemistry, 112, 1862–1878 (2012). http://dx.doi.org/10.1002/qua.23210
[30] L. Y. Yeung, M. Okumura, J. Zhang, T. K. Minton, J. T. Paci, A. Karton, J. M. L. Martin, J. P. Camden, G. C. Schatz. O(3P) + CO2 collisions at hyperthermal energies: Dynamics of inelastic scattering, oxygen isotope exchange and oxygen-atom abstraction. Journal of Physical Chemistry A, 116, 64–84 (2012). http://dx.doi.org/10.1021/jp2080379
[29] A. Karton, J. M. L. Martin. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations. Journal of Chemical Physics, 135, 144119 (2011). http://dx.doi.org/10.1063/1.3647980
[28] A. Karton, S. Daon, J. M. L. Martin. W4-11: A high-confidence dataset for computational thermochemistry derived from W4 ab initio data. Chemical Physics Letters, 510, 165–178 (2011). [Selected for Journal Front Cover] http://dx.doi.org/10.1016/j.cplett.2011.05.007
[27] R. J. O’Reilly, A. Karton, L. Radom. Effect of substituents on the strength of N−X (X = H, F and Cl) bond dissociation energies: A high-level quantum chemical study. Journal of Physical Chemistry A, 115, 5496–5504 (2011). http://dx.doi.org/10.1021/jp203108e
[26] P. Nagy, A. Karton, A. Betz, A. V. Peskin, P. Pace, R. J. O’Reilly, M. B. Hampton, L. Radom, C. C. Winterbourn. Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide; a kinetic and computational study. Journal of Biological Chemistry, 286, 18048–18055 (2011). http://dx.doi.org/10.1074/jbc.M111.232355
[25] A. Karton, J. M. L. Martin. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules. Journal of Chemical Physics, 133, 144102 (2010). http://dx.doi.org/10.1063/1.3489113
[24] J. Hioe, A. Karton, J. M. L. Martin, H. Zipse. Borane-lewis base complexes as homolytic hydrogen atom donors. Chemistry - A European Journal, 16, 6861–6865 (2010). http://dx.doi.org/10.1002/chem.200903395
[23] D. Gruzman, A. Karton, J. M. L. Martin. Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n = 2–8). Journal of Physical Chemistry A, 113, 11974–11983 (2009). http://dx.doi.org/10.1021/jp903640h
[22] O. V. Zenkina, A. Karton, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. A coordination controlled aryl-halide oxidative addition to platinum. Chemistry - A European Journal, 15, 10025–10028 (2009). http://dx.doi.org/10.1002/chem.200901781
[21] A. Karton, D. Gruzman, J. M. L. Martin. Benchmark thermochemistry of the CnH2n+2 alkane isomers (n = 2–8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. Journal of Physical Chemistry A, 113, 8434–8447 (2009). http://dx.doi.org/10.1021/jp904369h [Download database: http://dx.doi.org/10.6084/m9.figshare.22976990]
[20] A. Karton, I. Kaminker, J. M. L. Martin. An economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds. Journal of Physical Chemistry A, 113, 7610–7620 (2009). http://dx.doi.org/10.1021/jp900056w
[19] A. Karton, A. Tarnopolsky, J. M. L. Martin. Atomization energies of the carbon clusters Cn (n = 2–10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods. Molecular Physics, 107, 977–990 (2009). http://dx.doi.org/10.1080/00268970802708959
[18] A. Karton, S. Parthiban, J. M. L. Martin. Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn and HXOn (X = F, Cl) and evaluation of DFT methods for these systems, Journal of Physical Chemistry A, 113, 4802–4816 (2009). http://dx.doi.org/10.1021/jp8087435
[17] A. Karton, A. Tarnopolsky, J. -F. Lamère, G. C. Schatz, J. M. L. Martin. Highly accurate first-principles benchmark datasets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics. Journal of Physical Chemistry A, 112, 12868–12886 (2008). [Highly Cited, ISI Web of Science] http://dx.doi.org/10.1021/jp801805p
[16] O. Zenkina, A. Karton, D. Freeman, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Directing aryl I vs. aryl Br bond activation by nickel via a ring walking process. Inorganic Chemistry, 47, 5114–5121 (2008). http://dx.doi.org/10.1021/ic702289n
[15] A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, J. M. L. Martin, Double-hybrid functionals for thermochemical kinetics. Journal of Physical Chemistry A, 112, 3–8 (2008). http://dx.doi.org/10.1021/jp710179r
[14] A. Karton, J. M. L. Martin. W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of phosphorus atom correct? Molecular Physics, 105, 2499–2505 (2007). http://dx.doi.org/10.1080/00268970701543572
[13] A. Karton, P. R. Taylor, J. M. L. Martin. Basis set convergence of post-CCSD contributions to molecular binding energies. Journal of Chemical Physics, 127, 064104 (2007). http://dx.doi.org/10.1063/1.2755751
[12] A. Karton, J. M. L. Martin. Heats of formation of beryllium, boron, aluminum and silicon re-examined by means of W4 theory. Journal of Physical Chemistry A, 111, 5936–5944 (2007). http://dx.doi.org/10.1021/jp071690x
[11] A. Karton, B. Ruscic, J. M. L. Martin. Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule. Journal of Molecular Structure (THEOCHEM), 811, 345–353 (2007). http://dx.doi.org/10.1016/j.theochem.2007.01.013
[10] A. Lucassen, A. Karton, G. Leitus, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Cocrystallization of sym-triiodo-trifluorobenzene with bipyridyl donors: Consistent formation of two instead of anticipated three N•••I halogen bonds, Crystal Growth and Design, 7, 386–392 (2007). http://dx.doi.org/10.1021/cg0607250
[9] A. Karton, E. Rabinovich, J. M. L. Martin, B. Ruscic. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions. Journal of Chemical Physics, 125, 144108 (2006). [Highly Cited, ISI Web of Science] http://dx.doi.org/10.1063/1.2348881
[8] A. Karton, J. M. L. Martin. The lowest singlet–triplet excitation energy of BN: A converged coupled cluster perspective. Journal of Chemical Physics, 125, 144313 (2006). http://dx.doi.org/10.1063/1.2352752
[7] M. Feller, A. Karton, G. Leitus, J. M. L. Martin, D. Milstein. Selective sp3 C–H activation of ketones at the (less acidic) beta position by Ir(I). Origin of Regioselectivity and water effect. Journal of the American Chemical Society, 128, 12400–12401 (2006). http://dx.doi.org/10.1021/ja0641352
[6] M. M. Quintal, A. Karton, M. A. Iron, A. D. Boese, J. M. L. Martin. Benchmark study of DFT functionals for late transition metal reactions. Journal of Physical Chemistry A, 110, 709–716 (2006). http://dx.doi.org/10.1021/jp054449w
[5] A. Karton, J. M. L. Martin. Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]. Theoretical Chemistry Accounts, 115, 330–333 (2006). http://dx.doi.org/10.1007/s00214-005-0028-6
[4] D. Strawser, A. Karton, O. V. Zenkina, M. A. Iron, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Platinum stilbazoles: Ring-walking coupled with aryl-halide bond activation. Journal of the American Chemical Society, 127, 9322–9323 (2005). http://dx.doi.org/10.1021/ja050613h
[3] A. Karton, M. A. Iron, M. E. van der Boom, J. M. L. Martin. NLO properties of metallabenzene-based chromophores. Journal of Physical Chemistry A, 109, 5454–5462 (2005). http://dx.doi.org/10.1021/jp0443456
[2] A. Salomon, R. Arad-Yellin, A. Shanzer, A. Karton, D. Cahen. Stable room- temperature molecular negative differential resistance based on molecule–electrode interface chemistry. Journal of the American Chemical Society, 126, 11648–11657 (2004). http://dx.doi.org/10.1021/ja049584l
[1] Shapira, A. Karton, D. Aronzon, L. Frydman. Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation. Journal of the American Chemical Society, 126, 1262–1265 (2004). http://dx.doi.org/10.1021/ja0389422
[215] A. Karton, T. Foller, R. Joshi. Catalyzing Epoxy Oxygen Migration on the Basal Surface of Graphene Oxide using Strong Hydrogen-Bond Donors. Chemical Communications, 60, 7049–7052 (2024). https://doi.org/10.1039/D4CC01911C [2024 Pioneering Investigators]
[214] B. Chan, A. Karton. The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules. ChemPhysChem, in press (2024). https://doi.org/10.1002/cphc.202400234
[213] A. Karton. Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies? Physical Chemistry Chemical Physics, 26, 14594–14606 (2024). https://doi.org/10.1039/D4CP00387J [PCCP 25th Anniversary Issue and 2024 PCCP HOT Articles]
[212] T. Lin, X. Ren, X. Wen, A. Karton, V. Quintano, R. Joshi. In-situ reduction of graphene oxide for electrochemical supercapacitor application. Carbon, 224, 119053, (2024). https://doi.org/10.1016/j.carbon.2024.119053
[211] P. Sripaturad, N. Thamwattana, A. Karton, K. Stevens, D. Baowan. Adsorption of corannulene on graphene. Carbon Trends, 15, 100334 (2024). https://doi.org/10.1016/j.cartre.2024.100334
[210] E. Semidalas, A. Karton, J. M. L. Martin. W4Λ: leveraging Λ coupled-cluster for accurate computational thermochemistry approaches. Journal of Physical Chemistry A, 128, 1715−1724 (2024). https://doi.org/10.1021/acs.jpca.3c08158 [Selected as ACS Editors' Choice]
[209] M. Arba, S. Wahyuli, S. T. Wahyudi, A. Karton, C. Wu. Computational study of binding of oseltamivir to neuraminidase mutants of influenza A virus. Journal of Applied Pharmaceutical Science, 14, 239–254 (2024). http://doi.org/10.7324/JAPS.2024.147448
[208] M. Weh, A. A. Kroeger, O. Anhalt, A. Karton, F. Würthner. Mutual Induced Fit Transition Structure Stabilization of Corannulene’s Bowl-to-Bowl Inversion in a Perylene Bisimide Cyclophane. Chemical Science, 15, 609–617 (2024). https://doi.org/10.1039/D3SC05341E
[207] N. Thamwattana, A. Karton, P. Sripaturad, K. Stevens, D. Baowan. Orientation of corannulenes inside carbon nanotubes. Advanced Theory and Simulations, 7, 2300554 (2023). https://doi.org/10.1002/adts.202300554
[206] R. J. O’Reilly, A. Karton. The influence of substituents in governing the strength of the P–X bonds of substituted halophosphines R1R2P–X (X = F and Cl). Frontiers in Chemistry, 11, 1283418 (2023). https://doi.org/10.3389/fchem.2023.1283418
[205] V. S. Thimmakondu, A. Karton. CCSD(T) Rotational Constants for Highly Challenging C5H2 Isomers—A Comparison between Theory and Experiment. Molecules, 28, 6537 (2023). https://doi.org/10.3390/molecules28186537
[204] P. H. Li, E. Gurbuz, S. Haldar, T. Hussain, S. Wambua Makumi, T. Duan, S. H. M. Jafri, L. Daukiya, L. Simon, A. Karton, B. Sanyal, K. Leifer. Observation of defect density dependent elastic modulus of graphene. Applied Physics Letters, 123, 053102 (2023). https://doi.org/10.1063/5.0157104
[203] P. Sripaturad, A. Karton, K. Stevens, N. Thamwattana, D. Baowan, B. J. Cox. Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential. Nanoscale Advances, 5, 4571–4578 (2023). https://doi.org/10.1039/D3NA00349C
[202] S. V. A. M. Legendre, C. J. Sumby, A. Karton, B. W. Greatrex. The desymmetrization and kinetic resolution of endoperoxides using a bifunctional organocatalyst. Journal of Organic Chemistry, 88, 11444–11449 (2023). https://doi.org/10.1021/acs.joc.3c00278
[201] A. Karton. Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods. Molecular Physics, e2241927 (2023). https://doi.org/10.1080/00268976.2023.2241927
[200] R. J. O’Reilly, A. Karton. A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level. Molecules, 2023, 28, 5707 (2023). https://doi.org/10.3390/molecules28155707
[199] A. Baroudi, K. Jaradat, A. Karton. 6-Endo-dig vs 5-exo-dig: Exploring radical cyclization preference with first-, second-, and third-row linkers using high-level quantum chemical methods. ChemPhysChem, 24, e202300426 (2023). https://doi.org/10.1002/cphc.202300426
[198] A. Karton, B. W. Greatrex, R. J. O’Reilly. Intramolecular Transfer Hydrogenation Reactions With Relatively Low Activation Barriers: The Role of Proton-Coupled Hydride Transfers. Journal of Physical Chemistry A, 127, 5713–5722 (2023). https://doi.org/10.1021/acs.jpca.3c03166
[197] R. J. O’Reilly, A. Karton. A High-Level Quantum Chemical Study of the Thermodynamics Associated with Chlorine Transfer between N-Chlorinated Nucleobases. Electronic Structure, 5, 024005 (2023). https://doi.org/10.1088/2516-1075/acd234
[196] M. Arba, A. S. Ningsih, L. O. S. Bande, S. T. Wahyudi, A. Karton. Binding of Pimodivir to Polymerase Basic Protein 2 (PB2) mutants of Influenza A Virus Probed by Molecular Dynamics Simulations. Molecular Simulation, 49, 1031–1043 (2023). https://doi.org/10.1080/08927022.2023.2210690
[195] A. Karton, B. Chan. PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbons. Chemical Physics Letters, 824, 140544 (2023). https://doi.org/10.1016/j.cplett.2023.140544
[194] A. Karton. Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions. Comprehensive Computational Chemistry, 1st Edition, Eds: R. J. Boyd and M. Yanez, vol. 1, pg. 47–68, Elsevier (2023), ISBN 9780128232569. https://doi.org/10.1016/B978-0-12-821978-2.00129-X
[193] R. J. O’Reilly, A. Karton. Highly Accurate CCSD(T) Homolytic Al–H Bond Dissociation Enthalpies – Chemical Insights and Performance of Density Functional Theory. Australian Journal of Chemistry, 76, 837–846 (2023). https://doi.org/10.1071/CH23042
[192] A. Karton. Thermochemistry of the smallest hyperbolic paraboloid hydrocarbon: A high-level quantum chemical perspective. C — Journal of Carbon Research, 9, 41 (2023). https://doi.org/10.3390/c9020041
[191] B. Chan, A. Karton. Computational Insights into the Singlet–Triplet Energy Gaps, Ionization Energies, and Electron Affinities for a Diverse Set of 812 Small Fullerenes (C20–C50). Physical Chemistry Chemical Physics, 25, 10899–10906 (2023). https://doi.org/doi.org/10.1039/d3cp01357j
[190] M. Weh, A. A. Kroeger, K. Shoyama, M. Grüne, A. Karton, F. Würthner. π−π Catalysis Made Asymmetric - Enantiomerization Catalysis Mediated by the Chiral π−System of a Perylene Bisimide Cyclophane. Angewandte Chemie International Edition, 62, e202301301 (2023). https://doi.org/10.1002/anie.202301301
[189] A. Karton. Graphene catalysis made easy. Comprehensive Computational Chemistry, 1st Edition, Eds: R. J. Boyd and M. Yanez, vol. 2, pg. 580–593, Elsevier (2023), ISBN 9780128232569. https://doi.org/10.1016/B978-0-12-821978-2.00083-0
[188] A. Karton. Planarization of negatively curved [7]circulene on a graphene monolayer. Chemical Physics, 569, 111853 (2023). https://doi.org/10.1016/j.chemphys.2023.111853
[187] S. Garhwal, J. Panda, N. Fridman, A. Karton, G. de Ruiter. Formation of Distinct Iron Hydrides via Mechanistic Divergence in Directed C–H Bond Activation of Aryl Ketones, Esters and Amides. Chemical Communications, 59, 426–429 (2023). https://doi.org/10.1039/D2CC04394G
[186] A. Karton. Tightening the screws: The importance of tight d functions in coupled-cluster calculations up to the CCSDT(Q) level. Journal of Physical Chemistry A, 126, 8544–8555 (2022). https://doi.org/10.1021/acs.jpca.2c06522
[185] A. Karton. Quantum Mechanical Thermochemical Predictions 100 years after the Schrödinger Equation. Annual Reports in Computational Chemistry, Vol 18, pg. 123–166 (2022). https://doi.org/10.1016/bs.arcc.2022.09.003
[184] G. Santra, E. Semidalas, N. Mehta, A. Karton, J. M. L. Martin. S66x8 Noncovalent Interactions Revisited: Composite Localized Coupled-Cluster Methods. Physical Chemistry Chemical Physics, 24, 25555–25570 (2022). https://doi.org/10.1039/D2CP03938A
[183] A. Karton, B. Chan. Performance of Local G4(MP2) Composite Ab Initio Procedures for Fullerene Isomerization Energies. Computational and Theoretical Chemistry, 1217, 113874 (2022). https://doi.org/10.1016/j.comptc.2022.113874
[182] A. Aghajamali, A. Karton. Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers. Journal of Applied Physics, 132, 064302 (2022). https://doi.org/10.1063/5.0100612
[181] A. Karton. Fullerenes Pose a Strain on Hybrid Density Functional Theory. Journal of Physical Chemistry A, 126, 4709–4720 (2022). https://doi.org/10.1021/acs.jpca.2c02246
[180] A. Karton. π–π Interactions between benzene and graphene by means of large-scale DFT-D4 calculations. Chemical Physics, 561, 111606 (2022). https://doi.org/10.1016/j.chemphys.2022.111606
[179] B. Chan, A. Karton. Assessment of DLPNO-CCSD(T)-F12 and Its Use for the Formulation of the Low-Cost and Reliable L-W1X Composite Method. Journal of Computational Chemistry, 43, 1394–1402 (2022). http://doi.org/10.1002/jcc.26892 [an ORCA script for running L-W1X can be found here]
[178] A. Karton, V. S. Thimmakondu. From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 Carbene. Journal of Physical Chemistry A, 126, 2561–2568 (2022). https://doi.org/10.1021/acs.jpca.2c01261
[177] D. Jayatilaka, A. Karton. The duhka of DFT: A noble path to better functionals via a point electron approximation for the exchange-correlation hole. Australian Journal of Chemistry, 75, 888–892 (2022). https://doi.org/10.1071/CH21332
[176] A. Aghajamali, A. Karton. Correlation between the energetic and thermal properties of C40 fullerene isomers: An accurate machine-learning force field study. Micro and Nano Engineering, 14, 100105 (2022). https://doi.org/10.1016/j.mne.2022.100105
[175] A. A. Kroeger, A. Karton. Perylene bisimide cyclophanes as biaryl enantiomerization catalysts – Explorations into π–π catalysis and host–guest chirality transfer. Journal of Organic Chemistry, 87, 5485–5496 (2022). https://doi.org/10.1021/acs.joc.1c02719 [Selected for Journal Front Cover]
[174] A. Aghajamali, A. Karton. Superior performance of the machine-learning GAP force field for fullerene structures. Structural Chemistry, 33, 505–510 (2022). https://doi.org/10.1007/s11224-021-01864-1
[173] A. A. Kroeger, A. Karton. Graphene-induced planarization of cyclooctatetraene derivatives. Journal of Computational Chemistry, 43, 96–105 (2022). https://doi.org/10.1002/jcc.26774 [Selected for Journal Front Cover]
[172] A. Karton. Shapeshifting radicals. Chemical Physics, 552, 111373 (2022). https://doi.org/10.1016/j.chemphys.2021.111373
[171] R. Thenarukandiyil, E. Paenurk, A. Wong, N. Fridman, A. Karton, R. Carmieli, G. Ménard, R. Gershoni-Poranne, Graham de Ruiter. Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: a Combined Spectroscopic and Computational Study. Inorganic Chemistry, 60, 18296 (2021). https://doi.org/10.1021/acs.inorgchem.1c02925
[170] A. Karton. High-level thermochemistry for the octasulfur ring: A converged coupled cluster perspective for a challenging second-row system. Chemical Physics Impact, 3, 100047 (2021). https://doi.org/10.1016/j.chphi.2021.100047
[169] S. Kozuch, A. Karton, S. Jalife, G. Merino. Nonclassical 21-homododecahedryl cation rearrangement Re-Revisited: Fluxionality by Quantum Mechanical Tunnelling. Chemical Communications, 57, 10735–10738 (2021). https://doi.org/10.1039/d1cc04036g
[168] A. Aghajamali, A. Karton. Comparative study of carbon force fields for the simulation of carbon onions. Australian Journal of Chemistry, 74, 709–714 (2021). https://doi.org/10.1071/CH21172
[167] A. Karton, B. Chan. Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective. Journal of Chemical & Engineering Data, 9, 3453–3462 (2021). https://doi.org/10.1021/acs.jced.1c00256
[166] B. Chan, A. Karton. Polycyclic Aromatic Hydrocarbons: From Small Molecules Through Nano-Sized Species Towards Bulk Graphene. Physical Chemistry Chemical Physics, 23, 17713–17723 (2021). https://doi.org/10.1039/D1CP01659H
[165] A. Aghajamali, A. Karton. Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes? Chemical Physics Letters, 779, 138853 (2021). https://doi.org/10.1016/j.cplett.2021.138853 [Selected as Editor's Choice] [Selected for Journal Front Cover]
[164] A. A. Kroeger, A. Karton. Perylene bisimide cyclophanes as receptors for planar transition structures – Catalysis of stereoinversions by shape-complementarity and noncovalent π–π interactions. Organic Chemistry Frontiers, 8, 4408–4418 (2021). https://doi.org/10.1039/D1QO00755F [Selected for the themed collection: Macrocycle-based Supramolecular Elements]
[163] A. Karton, P. R. Spackman. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures. Journal of Computational Chemistry, 42, 1590–1601 (2021). https://doi.org/10.1002/jcc.26698
[162] S. Kozuch, T. Schleif, A. Karton. Quantum Mechanical Tunnelling: the Missing Term to Achieve sub-kJ/mol Barrier Heights. Physical Chemistry Chemical Physics, 23, 10888–10898 (2021). https://doi.org/10.1039/D1CP01275D
[161] A. Baroudi, A. Karton. Mechanistic insights into the autocatalyzed rearrangement of 2-bromooxazolines to 2-bromoisocyanates by means of high-level quantum chemical methods. Journal of Physical Organic Chemistry, e4214 (2021). https://doi.org/10.1002/poc.4214
[160] Z. Liu, T. Hussain, A. Karton, S. Er. Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization. Applied Surface Science, 556, 149709 (2021). https://doi.org/10.1016/j.apsusc.2021.149709
[159] A. Karton, J. M. L. Martin. Prototypical π-π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods. Journal of Chemical Physics, 154, 124117 (2021). https://doi.org/10.1063/5.0043046
[158] A. A. Kroeger, A. Karton. π-π Catalysis in carbon flatland – Flipping [8]Annulene on graphene. Chemistry - A European Journal, 27, 3420–3426 (2021). https://doi.org/10.1002/chem.202004045
[157] S. Garhwal, A. A. Kroeger, R. Thenarukandiyil, N. Fridman, A. Karton, G. de Ruiter. Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration. Inorganic Chemistry, 60, 494–504 (2021). https://doi.org/10.1021/acs.inorgchem.0c03451
[156] S. L. Waite, A. Karton, B. Chan, A. J. Page. Thermochemical Stabilities of Giant Fullerenes using Density Functional Tight Binding Theory with Isodesmic-Type Reactions. Journal of Computational Chemistry, 42, 222–230 (2021). https://doi.org/10.1002/jcc.26449
[155] A. Karton. Can density functional theory 'Cope' with highly fluxional shapeshifting molecules? Chemical Physics, 540, 111013 (2021). https://doi.org/10.1016/j.chemphys.2020.111013
[154] P. Panigrahi, K. Alhameedi, A. Karton, R. Ahuja, T. Hussain. Improved Metal Storage Properties of Functionalized Carbon Nitride (C4N) Monolayers: Efficient Anodes Material for Divalent Batteries. Surfaces and Interfaces, 21, 100758 (2021). https://doi.org/10.1016/j.surfin.2020.100758
[153] A. Ngoipala, T. Kaewmaraya, T. Hussain, A. Karton. Scavenging Properties of Yttrium Nitride Monolayer Towards Toxic Sulfur Gases. Applied Surface Science, 537, 147711 (2021). https://doi.org/10.1016/j.apsusc.2020.147711
[152] T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, W. Jarernboon, D. Singh, R. Ahuja, A. Karton, T. Hussain. Novel Green Phosphorene as a Superior Chemical Gas Sensing Material. Journal of Hazardous Materials, 401, 123340 (2021). https://doi.org/10.1016/j.jhazmat.2020.123340
[151] A. Karton. Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab inito methods. Chemical Physics Letters, 759, 138018 (2020). https://doi.org/10.1016/j.cplett.2020.138018
[150] A. Karton. Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions. Journal of Physical Chemistry A, 124, 6977–6985 (2020). https://doi.org/10.1021/acs.jpca.0c05386 [Selected for Journal Front Cover]
[149] M. Thomas, I. Suarez-Martinez, L.-J. Yu, A. Karton, G. Chandler, M. Robinson, I. Cherchneff, D. Talbi, D. Spagnoli. Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures. Physical Chemistry Chemical Physics, 22, 21005–21014 (2020). https://doi.org/10.1039/D0CP02622K [Selected for Journal inside Front Cover]
[148] A. Karton. Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies. Journal of Chemical Physics, 153, 024102 (2020). https://doi.org/10.1063/5.0011674
[147] A. A. Kroeger, J. F. Hooper, A. Karton. Pristine graphene as a racemization catalyst for axially chiral BINOL. ChemPhysChem, 21, 1675–1681 (2020). https://doi.org/10.1002/cphc.202000426 [Selected for the Hot Topic: Carbon, Graphite, and Graphene Collection]
[146] S. J. Tonkin, C. T. Gibson, J. A. Campbell, D. A. Lewis, A. Karton, T. Hasell, J. M. Chalker. Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization. Chemical Science, 11, 5537–5546 (2020). https://doi.org/10.1039/D0SC00855A [Highlighted on the National Computational Infrastructure Website]
[145] A. Savateev, N. V. Tarakina, V. Strauss, T. Hussain, K. ten Brummelhuis, J. M. S. Vadillo, Y. Markushyna, S. Mazzanti, A. P. Tyutyunnik, R. Walczak, M. Oschatz, D. Guldi, A. Karton, M. Antonietti. Potassium Poly(Heptazine Imide) – Metal-free Solid State Triplet Sensitizer in Cascade Energy Transfer and [3+2]-cycloadditions. Angewandte Chemie International Edition, 59, 15061–15068 (2020). https://doi.org/10.1002/anie.202004747 [Selected for the Hot Topic: Carbon, Graphite, and Graphene Collection] [Highlighted on the Nature blog Nature Research Chemistry Community]
[144] N. A. Lundquist, A. D. Tikoalu, M. J. H. Worthington, R. Shapter, S. J. Tonkin, F. Stojcevski, M. Mann, C. T. Gibson, J. R. Gascooke, A. Karton, L. C. Henderson, L. J. Esdaile, J. M. Chalker. Reactive compression molding post-inverse vulcanization: A method to assemble, recycle, and repurpose sulfur polymers and composites. Chemistry - A European Journal, 26, 10035–10044 (2020). https://doi.org/10.1002/chem.202001841
[143] T. Hussain, E. Olsson, K. Alhameedi, Q. Cai, A. Karton. Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries. Journal of Physical Chemistry C, 124, 9734–9745 (2020). https://dx.doi.org/10.1021/acs.jpcc.0c01216
[142] C. Lakmuang, A. A. Kroeger, A. Karton. Criegee intermediate decomposition pathways for the formation of o-toluic acid and 2-methylphenylformate. Chemical Physics Letters, 748, 137399 (2020). https://doi.org/10.1016/j.cplett.2020.137399
[141] E. Olsson, T. Hussain, A. Karton, Q. Cai. The adsorption and migration behaviour of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene. Carbon, 163, 276–287 (2020). https://doi.org/10.1016/j.carbon.2020.03.028
[140] H. Li, R. Papadakis, T. Hussain, A. Karton, J. Liu. Moiré patterns arising from bilayer graphone/graphene superlattice. Nano Research, 13, 1060–1064 (2020). https://doi.org/10.1007/s12274-020-2744-6
[139] T. Hussain, M. Sajjad, D. Singh, H. Bae, H. Lee, J. A. Larsson, R. Ahuja, A. Karton. Sensing of Volatile Organic Compounds on Two-Dimensional Nitrogenated Holey Graphene, Graphdiyne, and Their Heterostructure. Carbon, 163, 213–223 (2020). https://doi.org/10.1016/j.carbon.2020.02.078
[138] P. Panigrahia, A. Kumar, A. Karton, R. Ahuja, T. Hussain. Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping. International Journal of Hydrogen Energy, 45, 3035–3045 (2020). https://doi.org/10.1016/j.ijhydene.2019.11.184
[137] N. Job, A. Karton, K. Thirumoorthy, A. Cooksy, V. Thimmakondu. Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory. Journal of Physical Chemistry A, 124, 987–1002 (2020). https://doi.org/10.1021/acs.jpca.9b11742
[136] L.-J. Yu, S. G. Dale, B. Chan, A. Karton. Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds. Chemical Physics, 531, 110676 (2020). https://doi.org/10.1016/j.chemphys.2019.110676 [the structures in the NGC14 database can be downloaded here]
[135] C. D. Smith, A. Karton. Kinetics and thermodynamics of reactions involving Criegee intermediates: An assessment of DFT and ab initio methods through comparison with CCSDT(Q)/CBS data. Journal of Computational Chemistry, 41, 328–339 (2020). https://doi.org/10.1002/jcc.26106
[134] C. Hee, D. Ho, A. Karton, G. Nealon, J. Kretzmann, M. Norret, S. Iyer. Macromolecular approach for targeted radioimmunotherapy in Non-Hodgkin’s Lymphoma. Chemical Communications, 55, 14506–14509 (2019). https://doi.org/10.1039/c9cc06603a
[133] A. Karton. Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference molecule. Chemical Physics Letters, 737, 136810 (2019). https://doi.org/10.1016/j.cplett.2019.136810 [Selected as Editor's Choice] [Selected for Journal Front Cover]
[132] P. Panigrahi, T. Hussain, A. Karton, R. Ahuja. Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. ACS Sensors, 4, 2646–2653 (2019). https://doi.org/10.1021/acssensors.9b01044
[131] A. A. Kroeger, A. Karton. Catalysis by pure graphene – From supporting actor to protagonist through shape complementarity. Journal of Organic Chemistry, 84, 11343–11347 (2019). https://doi.org/10.1021/acs.joc.9b01909
[130] H. Vovusha, T. Hussain, M. Sajjad, H. Lee, A. Karton, R. Ahuja, U. Schwingenschlögl. Sensitivity Enhancement of Stanene Towards Toxic SO2 and H2S. Applied Surface Science, 495, 143622 (2019). https://doi.org/10.1016/j.apsusc.2019.143622
[129] A. Karton. Highly 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) contributions. Journal of Physical Chemistry A, 123, 6720–6732 (2019). https://doi.org/10.1021/acs.jpca.9b04611 [Download Cartesian coordinates for BH28 database]
[128] V. Thimmakondu, I. Ulusoy, A. K. Wilson, A. Karton. Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory. Journal of Physical Chemistry A, 123, 6618–6627 (2019). https://doi.org/10.1021/acs.jpca.9b06036
[127] B. Chan, A. Karton, K. Raghavachari. G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main Group Elements up to Radon. Journal of Chemical Theory and Computation, 15, 4478–4484 (2019). https://doi.org/10.1021/acs.jctc.9b00449
[126] A. Karton. Thermochemistry of guanine tautomers re-examined by means of high-level CCSD(T) composite ab inito methods. Australian Journal of Chemistry, 72, 607–613 (2019). https://doi.org/10.1071/CH19276
[125] T. Nguyen, D. Talbi, E. Congiu, S. Baouche, A. Karton, J.-C. Loison, F. Dulieu. Experimental and theoretical study of the chemical network of the hydrogenation of NO on interstellar dust grains. ACS Earth and Space Chemistry, 3, 1196–1207 (2019). https://doi.org/10.1021/acsearthspacechem.9b00063
[124] K. Alhameedi, T. Hussain, D. Jayatilaka, A. Karton. Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions. Carbon, 152, 344–353 (2019). https://doi.org/10.1016/j.carbon.2019.05.080
[123] S. P. Thomas, A. Grosjean, G. R. Flematti, A. Karton, A. N. Sobolev, A. J. Edwards, R. O. Piltz, B. B. Iversen, G. A. Koutsantonis, M. A. Spackman. Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism. Angewandte Chemie International Edition, 58, 10255–10259 (2019). https://doi.org/10.1002/ange.201905085
[122] A. A. Kroeger, A. Karton. Thermochemistry of phosphorus sulfide cages: An extreme challenge for high-level ab initio methods. Structural Chemistry, 30, 1665–1675 (2019). https://doi.org/10.1007/s11224-019-01352-7
[121] S. Sun, T. Hussain, W. Zhang, A. Karton. Blue Phosphorene Monolayers as Potential Nano Sensors for Volatile Organic Compounds Under Point Defects. Applied Surface Science, 486, 52–57 (2019). https://doi.org/10.1016/j.apsusc.2019.04.223
[120] W. Chen, A. Karton, T. Hussain, S. Javaid, F. Wang, Y. Pang, G. Jia. Shape and Phase Control of Colloidal ZnSe Nanocrystals by Tailoring Se Precursor Activity. CrystEngComm, 21, 2955–2961 (2019). https://doi.org/10.1039/C9CE00078J
[119] T. Hussain, B. Mortazavi, H. Bae, T. Rabczuk, H. Lee, A. Karton. Enhancement in Hydrogen Storage Capacities of Light Metal Functionalized Boron–Graphdiyne Nanosheets. Carbon, 147, 199–205 (2019). https://doi.org/10.1016/j.carbon.2019.02.085
[118] L. Carroll, A. Karton, L. Radom, M. J. Davies, D. I. Pattison. Carnosine and carcinine derivatives rapidly react with hypochlorous acid to form chloramines and dichloramines. Chemical Research in Toxicology, 32, 513–525 (2019). https://doi.org/10.1021/acs.chemrestox.8b00363
[117] J. Liu, L.-J. Yu, G. Yue, N. Wang, Z. Cui, L. Hou, J. Li, Q. Li, A. Karton, Q. Cheng, L. Jiang, Y. Zhao. Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control. Advanced Functional Materials, 29, 1808501 (2019). https://doi.org/10.1002/adfm.201808501
[116] L. Wylie, K. Oyaizu, A. Karton, M. Yoshizawa-Fujita, E. Izgorodina. Towards Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective. ACS Sustainable Chemistry & Engineering, 7, 5367–5375 (2019). https://doi.org/10.1021/acssuschemeng.8b06393 [Selected for Journal Front Cover] [Selected for Acs. Sustain. Chem. Eng. Virtual Special Issue on Advanced Reaction Media]
[115] K. Alhameedi, A. Karton, D. Jayatilaka, T. Hussain. Metal functionalized inorganic nano-sheets as promising materials for clean energy storage. Applied Surface Science, 471, 887–892 (2019). https://doi.org/10.1016/j.apsusc.2018.12.036
[114] A. Karton, S. L. Waite, A. J. Page. Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob’s Ladder. Journal of Physical Chemistry A, 123, 257–266 (2019). [Selected for Journal inside Front Cover] https://doi.org/10.1021/acs.jpca.8b10240
[113] J. Hu, F. Sarrami, H. Li, G. Zhang, K. A. Stubbs, E. Lacey, S. G. Stewart, A. Karton, A. M. Piggott, Y.-H. Chooi. Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system. Chemical Science, 10, 1457–1465 (2019). https://doi.org/10.1039/c8sc02870b
[112] O. Faye, T. Hussain, A. Karton, J. Szpunar. Tailoring the capability of carbon nitride (C3N) nanosheets towards hydrogen storage upon light transition metal decoration. Nanotechnology, 30, 075404 (2019). https://doi.org/10.1088/1361-6528/aaf3ed
[111] A. Baroudi, A. Karton. Deciphering the exceptional selectivity of semipinacol rearrangements in cis-fused β-lactam diols using high-level quantum chemical methods. Organic Chemistry Frontiers, 6, 725–731 (2019). [Selected for Journal inside Front Cover] https://doi.org/10.1039/C8QO01092G
[110] T. Hussain, D. Singh, S. K. Gupta, A. Karton, R. Ahuja. Efficient and selective sensing of nitrogen containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions. Applied Surface Science, 469, 775–780 (2019). https://doi.org/10.1016/j.apsusc.2018.11.020
[109] A. A. Kroeger, A. Karton. A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. Journal of Computational Chemistry, 40, 630–637 (2019). [Selected for Journal inside Front Cover] https://doi.org/10.1002/jcc.25595 (available for free here: https://rdcu.be/bagMm).
[108] K. Thirumoorthy, A. Karton, V. S. Thimmakondu. From high-energy C7H2 isomers with a planar tetracoordinate carbon atom to an experimentally known carbene. Journal of Physical Chemistry A, 122, 9054–9064 (2018). https://dx.doi.org/10.1021/acs.jpca.8b08809
[107] T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, A. Karton, T. Hussain. Drastic Improvement in Gas Sensing Characteristics of Phosphorene Nanosheets Under Vacancy Defects and Elemental Functionalization. Journal of Physical Chemistry C, 122, 20186–20193 (2018). https://doi.org/10.1021/acs.jpcc.8b06803
[106] F. Sarrami, A. A. Kroeger, A. Karton. Mechanistic insights into the water-catalysed ring-opening reaction of vitamin E by means of double-hybrid density functional theory. Chemical Physics Letters, 708, 123–129 (2018). https://doi.org/10.1016/j.cplett.2018.07.036
[105] M. Fugel, M. F. Hesse, R. Pal, J. Beckmann, D. Jayatilaka, P. Luger, W. Morgenroth, A. Karton, G. S. Chandler, P. Bultinck, M. J. Turner, S. Grabowsky. Tuning the basicity of siloxane systems – An investigation based on real space and natural bond orbital indicators. Chemistry - A European Journal, 24, 15275–15286 (2018). http://dx.doi.org/10.1002/chem.201802197
[104] K. Alhameedi, A. Karton, D. Jayatilaka, S. P. Thomas. Bond orders for intermolecular interactions in crystals: Charge transfer, ionicity and the conservation of bond order. IUCrJ, 5, 635–646 (2018). https://doi.org/10.1107/S2052252518010758
[103] T. Hussain, H. Vovusha, T. Kaewmaraya, A. Karton, V. Amornkitbamrung, R. Ahuja. Graphitic carbon nitride nanosheets functionalized with selected transition metal dopants: An efficient way to store CO2. Nanotechnology, 29, 415502 (2018). https://doi.org/10.1088/1361-6528/aad2ed
[102] A. Karton, L. K. McKemmish. Can popular DFT approximations and truncated coupled cluster theory describe the potential energy surface of the beryllium dimer? Australian Journal of Chemistry, 71, 804–810 (2018). https://doi.org/10.1071/CH18269
[101] A. Karton. Post-CCSD(T) contributions to total atomization energies in multireference systems. Journal of Chemical Physics, 149, 034102 (2018). https://doi.org/10.1063/1.5036795
[100] S. Klawohn, M. Kaupp, A. Karton. MVO-10. A gas-phase oxide benchmark for localization/delocalization in mixed-valence systems. Journal of Chemical Theory and Computation, 14, 3512–3523 (2018). http://dx.doi.org/10.1021/acs.jctc.8b00289
[99] A. Karton, V. S. Thimmakondu. CCSDT(Q)/CBS thermochemistry for the D5h –> D10h isomerization in the C10 carbon cluster: Getting the right answer for the right reason. Chemical Physics Letters, 706, 19–23 (2018). https://doi.org/10.1016/j.cplett.2018.05.062
[98] S. Moradi, M. Taran, P. Mohajeri, K. Sadrjavadi, F. Sarrami, A. Karton, M. Shahlaei. Study 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 methods. Journal of Molecular Liquids, 262, 204–217 (2018). https://doi.org/10.1016/j.molliq.2018.04.089
[97] V. S. Thimmakondu, A. Karton. The quest for the carbene bent-pentadiynylidene isomer of C5H2. Chemical Physics, 515, 411–417 (2018). https://doi.org/10.1016/j.chemphys.2018.04.023
[96] S. L. Waite, B. Chan, A. Karton, A. J. Page. Accurate thermochemical and kinetic stabilities of C84 isomers. Journal of Physical Chemistry A, 122, 4768–4777 (2018). https://dx.doi.org/10.1021/acs.jpca.8b02404
[95] A. Salehabadi, F. Sarrami, M. Salavati-Niasari, T. Gholami, D. Spagnoli, A. Karton. Dy3Al2(AlO4)3 Ceramic nanogarnets: Sol-gel auto-combustion synthesis, characterization and joint experimental and computational structural analysis for electrochemical hydrogen storage performances. Journal of Alloys and Compounds, 744, 574–582 (2018). https://doi.org/10.1016/j.jallcom.2018.02.117
[94] B. Bohman, A. Karton, G. R Flematti, A. Scaffidi, R. Peakall. Structure-activity studies of semiochemicals from Caladenia plicata for sexual deception. Journal of Chemical Ecology, 44, 436–443 (2018). https://doi.org/10.1007/s10886-018-0946-0
[93] F. Sarrami, F. Mackenzie-Rae, A. Karton. A computational investigation of the sulphuric acid-catalysed 1,4-hydrogen transfer in higher Criegee intermediates. International Journal of Quantum Chemistry, 118, e25599 (2018). https://dx.doi.org/10.1002/qua.25599
[92] K. Alhameedi, B. Bohman, A. Karton, D. Jayatilaka. A Roby-Gould bond index method in structure elucidation by mass spectrometry. International Journal of Quantum Chemistry, 118, e25603 (2018). https://dx.doi.org/10.1002/qua.25603
[91] A. Karton, M. Brunner, M. J. Howard, G. G. Warr, R. Atkin. The high performance of choline arginate for biomass pretreatment is due to remarkably strong hydrogen bonding by the anion. ACS Sustainable Chemistry & Engineering, 6, 4115–4121 (2018). https://dx.doi.org/10.1021/acssuschemeng.7b04489
[90] M. K. Kesharwani, A. Karton, N. Sylvetsky, J. M. L. Martin. The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit. Australian Journal of Chemistry, 71, 238–248 (2018). https://doi.org/10.1071/CH17588
[89] P. R. Spackman, B. Bohman, A. Karton, D. Jayatilaka. Assessment of the Quantum Chemical Electron Impact Mass Spectrum (QCEIMS) prediction method against experimental data. International Journal of Quantum Chemistry, 118, e25460 (2018). http://dx.doi.org/10.1002/qua.25460
[88] A. A. Kroeger, A. Karton. A computational investigation of the uncatalysed and water-catalysed acyl rearrangements in ingenol esters. Australian Journal of Chemistry, 71, 212–221 (2018). https://doi.org/10.1071/CH17501
[87] J. Liu, N. Wang, L.-J. Yu, A. Karton, W. Li, W. Zhang, F. Guo, L. Hou, Q. Cheng, L. Jiang, D. A. Weitz, Y. Zhao. Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation. Nature Communications, 8, 2011 (2017). https://doi.org/10.1038/s41467-017-02198-5
[86] L.-J. Yu, E. Golden, N. Chen, Y. Zhao, A. Vrielink, A. Karton. Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase. Scientific Reports, 7, 17265 (2017). https://doi.org/10.1038/10.1038/s41598-017-17503-x7
[85] F. Sarrami, L.-J. Yu, A. Karton. Computational design of carnosine-based HOBr antioxidants. Journal of Computer-Aided Molecular Design, 31, 905–913 (2017). http://dx.doi.org/10.1007/s10822-017-0060-3
[84] A. Salehabadi, M. Salavati-Niasari, F. Sarrami, A. Karton. Sol-gel auto-combustion synthesis and physicochemical properties of BaAl2O4 nanoparticles; Electrochemical hydrogen storage performance and density functional theory. Renewable Energy, 114B, 1419–1426 (2017) https://doi.org/10.1016/j.renene.2017.07.119
[83] V. S. Thimmakondu, A. Karton. Energetic and spectroscopic properties of the low-lying C7H2 isomers: A high-level ab initio perspective. Physical Chemistry Chemical Physics, 19, 17685–17697 (2017). [Selected for the 2017 HOT PCCP Articles Collection] http://dx.doi.org/10.1039/C7CP02848B
[82] B. S. D. R. Vamhindi, A. Karton. Can dispersion-corrected DFT adequately describe binding energies in strongly interacting C6X6•••C2Xn π–π complexes? Chemical Physics, 493, 12–19 (2017). http://dx.doi.org/10.1016/j.chemphys.2017.05.020
[81] A. Karton, N. Sylvetsky, J. M. L. Martin. W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. Journal of Computational Chemistry, 38, 2063–2075 (2017). http://dx.doi.org/10.1002/jcc.24854 [Supporting Information] [Download the structures and reference values in the W4-17 database]
[80] F. Sarrami, L.-J. Yu, W. Wan, A. Karton. Sulphuric acid-catalysed formation of hemiacetal from glyoxal and ethanol. Chemical Physics Letters, 675, 27–34 (2017). [Selected as Editor's Choice] http://dx.doi.org/10.1016/j.cplett.2017.02.084
[79] E. Golden, L.-J. Yu, F. Meilleur, M. P. Blakeley, A. P. Duff, A. Karton, A. Vrielink. An extended N–H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase. Scientific Reports, 7, 40517 (2017). http://dx.doi.org/10.1038/srep40517
[78] Y. G. Zhu, Q. Liu, Y. Rong, H. Chen, J. Yang, C. Jia, L.-J. Yu, A. Karton, Y. Ren, X. Xu, S. Adams, Q. Wang. Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries. Nature Communications, 8, 14308 (2017). http://dx.doi.org/10.1038/ncomms14308
[77] A. Karton. How reliable is DFT in predicting the relative energies of polycyclic aromatic hydrocarbon isomers? Comparison of functionals from different rungs of Jacob's Ladder. Journal of Computational Chemistry, 38, 370–382 (2017). [Selected for Journal Front Cover] http://dx.doi.org/10.1002/jcc.24669
[76] L. Kaliyeva, Shingis Zhumagali, N. Akhmetova, A. Karton, R. J. O’Reilly. Stability of the Chlorinated Derivatives of the DNA/RNA Nucleobases, Purine and Pyrimidine toward Radical Formation via Homolytic C–Cl Bond Dissociation. International Journal of Quantum Chemistry, 117, e25319 (2017). https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25319
[75] M. W. Shi, L.-J. Yu, S. P. Thomas, A. Karton, M. A. Spackman. Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules. CrystEngComm, 18, 8653–8663 (2016). http://dx.doi.org/10.1039/C6CE02039A
[74] B. Chan, A. Karton, K. Raghavachari, L. Radom. Restricted Open-Shell G4(MP2)-Type Procedures. Journal of Physical Chemistry A, 120, 9299–9304 (2016). http://dx.doi.org/10.1021/acs.jpca.6b09361
[73] L.-J. Yu, W. Wan, A. Karton. Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties. Chemical Physics, 480, 23–35 (2016). http://dx.doi.org/10.1016/j.chemphys.2016.10.009 [Download the suite of databases used in this manuscript]
[72] F. Mackenzie-Rae, A. Karton, S. Saunders. Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene. Physical Chemistry Chemical Physics, 18, 27991–28002 (2016). http://dx.doi.org/10.1039/C6CP04695A
[71] P. R. Spackman, D. Jayatilaka, A. Karton. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures. Journal of Chemical Physics, 145, 104101 (2016). http://dx.doi.org/10.1063/1.4962168 [Download the 122 reference geometries in the W4-11-GEOM database]
[70] M. Kaupp, A. Karton, F. A. Bischoff. [Al2O4]–, a benchmark gas-phase class II mixed-valence radical anion for the evaluation of quantum-chemical methods. Journal of Chemical Theory and Computation, 12, 3796–3806 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00594
[69] F. Sarrami, L.-J. Yu, A. Karton. Thermochemistry of icosahedral closo-dicarboranes: A composite ab initio quantum-chemical perspective. Canadian Journal of Chemistry, 69, 1082–1089 (2016). http://dx.doi.org/10.1139/cjc-2016-0272
[68] C. R. Lin, L.-J. Yu, S. Li, A. Karton. To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement. Chemical Physics Letters, 659, 100–104 (2016). http://dx.doi.org/10.1016/j.cplett.2016.07.018
[67] N. Sylvetsky, K. A. Peterson, A. Karton, J. M. L. Martin. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? Journal of Chemical Physics, 144, 214101 (2016). http://dx.doi.org/10.1063/1.4952410
[66] W. Wan, L.-J. Yu, A. Karton. Mechanistic insights into water-catalysed formation of levoglucosenone from anhydrosugar intermediates by means of high-level theoretical procedures. Australian Journal of Chemistry, 69, 943–949 (2016). http://dx.doi.org/10.1071/CH16206
[65] B. Chan, A. Karton, C. J. Easton, L. Radom. α-Hydrogen abstraction by •OH and •SH radicals from amino acids and their peptide derivatives. Journal of Chemical Theory and Computation, 12, 1606–1613 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00007
[64] A. Karton. A computational chemist’s guide to accurate thermochemistry for organic molecules. Wiley Interdisciplinary Reviews: Computational Molecular Science, 6, 292–310 (2016). [Selected for Journal Front Cover] [Highly Cited, ISI Web of Science] http://dx.doi.org/10.1002/wcms.1249
[63] A. Karton. How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes? Chemical Physics Letters, 645, 118–122 (2016). http://dx.doi.org/10.1016/j.cplett.2015.12.048
[62] M. K. Kesharwani, A. Karton, J. M. L. Martin. Benchmark ab initio conformational energies for the proteinogenic amino acids through explicitly correlated methods. Assessment of density functional methods. Journal of Chemical Theory and Computation, 12, 444–454 (2016). http://dx.doi.org/10.1021/acs.jctc.5b01066
[61] B. Bohman, A. Karton, R. C. M. Dixon, R. A. Barrow, R. Peakall. Parapheromones for thynnine wasps. Journal of Chemical Ecology, 42, 17–23 (2016). http://dx.doi.org/10.1007/s10886-015-0660-0
[60] W. Wan, A. Karton. Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene. Chemical Physics Letters, 643, 34–38 (2016). http://dx.doi.org/10.1016/j.cplett.2015.11.009
[59] R. J. O’Reilly, A. Karton. A dataset of highly accurate homolytic N–Br bond dissociation energies obtained by means of W2 theory. International Journal of Quantum Chemistry, 116, 52–60 (2016). [Selected for Journal Front Cover] http://dx.doi.org/10.1002/qua.25024
[58] A. Karton, P. R. Schreiner, J. M. L. Martin. Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry, 37, 49–58 (2016). http://dx.doi.org/10.1002/jcc.23963
[57] L.-J. Yu, F. Sarrami, R. J. O’Reilly, A. Karton. Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions? Molecular Physics, 114, 21–33 (2016). http://dx.doi.org/10.1080/00268976.2015.1081418 [Download Cartesian coordinates for CR20 database]
[56] L.-J. Yu, F. Sarrami, R. J. O’Reilly, A. Karton. Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles' heel for DFT and standard ab initio procedures. Chemical Physics, 458, 1–8 (2015). http://dx.doi.org/10.1016/j.chemphys.2015.07.005 [Download Cartesian coordinates for CRBH20 database]
[55] P. R. Spackman, A. Karton. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes. AIP Advances, 5, 057148 (2015). http://dx.doi.org/10.1063/1.4921697
[54] A. Karton, L. Goerigk. Accurate reaction barrier heights of pericyclic reactions: surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies. Journal of Computational Chemistry, 36, 622–632 (2015). [Selected for Journal Front Cover] http://dx.doi.org/10.1002/jcc.23837
[53] L.-J. Yu, F. Sarrami, A. Karton, R. J. O’Reilly. An assessment of theoretical procedures for π-conjugation stabilization energies in enones. Molecular Physics, 113, 1284–1296 (2015). http://dx.doi.org/10.1080/00268976.2014.986238 [Download Cartesian coordinates for EIE22 database]
[52] M. Kettner, A. Karton, A. J. McKinley, D. A. Wild. The CH3CHOO ‘Criegee intermediate’ and its anion: isomers, infrared spectra, and W3-F12 energetics. Chemical Physics Letters, 621, 193–198 (2015). https://dx.doi.org/10.1016/j.cplett.2014.12.037
[51] E. Golden, A. Karton, A. Vrielink. High Resolution Structures of Cholesterol Oxidase in the Reduced State Provide Insights into Redox Stabilization. Acta Crystallographica Section D, D70, 3155–3166 (2014). http://dx.doi.org/10.1107/s139900471402286x
[50] A. Karton. Inversion and rotation processes involving non-planar aromatic compounds catalyzed by extended polycyclic aromatic hydrocarbons. Chemical Physics Letters, 614, 156–161 (2014). [This work was highlighted on a number of science websites, including: UWA News, NCI Supercomputer News, Australian Academy of Technological Sciences and Engineering (ATSE Focus), Phys Org, Asian Scientist, R&D Magazine, and Nanowerk] http://dx.doi.org/10.1016/j.cplett.2014.09.032
[49] L.-J. Yu, A. Karton. Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes. Chemical Physics, 441, 166–177 (2014). [Selected for Journal Front Cover] [Highlight in CCH] http://dx.doi.org/10.1016/j.chemphys.2014.07.015 [Download database: http://dx.doi.org/10.6084/m9.figshare.23008151]
[48] A. Karton, D. Talbi. Pinning the most stable HxCyOz isomers in space by means of high-level theoretical procedures. Chemical Physics, 436–7, 22–28 (2014). http://dx.doi.org/10.1016/j.chemphys.2014.03.010 [Download database: http://dx.doi.org/10.6084/m9.figshare.22977878]
[47] A. Karton, L.-J. Yu, M. K. Kesharwani, J. M. L. Martin. Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories. Theoretical Chemistry Accounts, 133, 1483 (2014). http://dx.doi.org/10.1007/s00214-014-1483-8
[46] P. Ghesquière, D. Talbi, A. Karton. The reaction of the benzene cation with acetylenes for the growth of PAHs in the interstellar medium. Chemical Physics Letters, 595–6, 13–19 (2014). http://dx.doi.org/10.1016/j.cplett.2014.01.040
[45] A. Karton. Inorganic acid-catalyzed tautomerization of vinyl alcohol to acetaldehyde. Chemical Physics Letters, 592, 330–333 (2014). [Selected as Editor's Choice] http://dx.doi.org/10.1016/j.cplett.2013.12.062 [Download database: http://dx.doi.org/10.6084/m9.figshare.22984118]
[44] A. Karton, M. Kettner, D. A. Wild. Sneaking up on the Criegee intermediate from below: predicted photoelectron spectrum of the CH2OO– anion and W3-F12 electron affinity of CH2OO. Chemical Physics Letters, 585, 15–20 (2013). http://dx.doi.org/10.1016/j.cplett.2013.08.075
[43] L. Goerigk, A. Karton, J. M. L. Martin, L. Radom. Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics (Communication), 15, 7028–7031 (2013). [LG and AK are equal contributors] [Selected for Journal Cover] http://dx.doi.org/10.1039/c3cp00057e [Download database: http://dx.doi.org/10.6084/m9.figshare.22985237]
[42] U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin. The melatonin conformer space: benchmark and assessment of wavefunction and DFT methods for a paradigmatic biological and pharmacological molecule. Journal of Physical Chemistry A, 117, 2269–2277 (2013). [Highlight in CCH] http://dx.doi.org/10.1021/jp312644t
[41] A. Karton, B. Chan, K. Raghavachari, L. Radom. Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. Journal of Physical Chemistry A, 117, 1834–1842 (2013). [Selected for Journal Front Cover] http://dx.doi.org/10.1021/jp312585r
[40] R. J. O’Reilly, A. Karton, L. Radom. Effect of substituents on the preferred modes of one-electron reductive cleavage of N–Cl and N–Br bonds. Journal of Physical Chemistry A, 117, 460–472 (2013). http://dx.doi.org/10.1021/jp310048f
[39] U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin. A simple DFT-based diagnostic for nondynamical correlation. Theoretical Chemistry Accounts, 132, 1291 (2013). http://link.springer.com/article/10.1007/s00214-012-1291-y
[38] A. Karton, R. J. O’Reilly, D. I. Pattison, M. J. Davies, L. Radom. Computational design of effective, bioinspired HOCl antioxidants: The role of intramolecular Cl+ and H+ shifts. Journal of the American Chemical Society, 134, 19240–19245 (2012). http://dx.doi.org/10.1021/ja309273n
[This work was highlighted in the January 2013 edition of Nature Chemistry, in the French Tribune and Hindustan Times newspapers, and in leading websites: Phys Org, myScience, HPCwire and TopNews]
[37] B. Chan, A. Karton, K. Raghavachari, L. Radom. Heats of formation for CrO, CrO2 and CrO3: An extreme challenge for black-box composite procedures. Journal of Chemical Theory and Computation, 8, 3159–3166 (2012). http://dx.doi.org/10.1021/ct300495m
[36] A. Karton, R. J. O’Reilly, B. Chan, L. Radom. Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures–a caveat. Journal of Chemical Theory and Computation, 8, 3128–3136 (2012). http://dx.doi.org/10.1021/ct3004723
[35] A. Karton, J. M. L. Martin. Comment on: “Revised electron affinity of SF6 from kinetic data” [J. Chem. Phys. 136, 121102 (2012)]. Journal of Chemical Physics, 136, 197101 (2012). http://dx.doi.org/10.1063/1.4719180
[34] A. Karton, J. M. L. Martin. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: How accurate are DFT, double-hybrid and composite ab initio procedures? Molecular Physics, 110, 2477–2491 (2012). http://dx.doi.org/10.1080/00268976.2012.698316 [Download database: http://dx.doi.org/10.6084/m9.figshare.22976018]
[33] A. Karton, R. J. O’Reilly, L. Radom. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. Journal of Physical Chemistry A, 116, 4211–4221 (2012). http://dx.doi.org/10.1021/jp301499y [Download database: http://dx.doi.org/10.6084/m9.figshare.22985945]
[32] A. Karton, J. M. L. Martin. Explicitly correlated Wn theory: W1-F12 and W2-F12, Journal of Chemical Physics, 136, 124114 (2012). http://dx.doi.org/10.1063/1.3697678
[31] R. J. O’Reilly, A. Karton, L. Radom. N−H and N−Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data. International Journal of Quantum Chemistry, 112, 1862–1878 (2012). http://dx.doi.org/10.1002/qua.23210
[30] L. Y. Yeung, M. Okumura, J. Zhang, T. K. Minton, J. T. Paci, A. Karton, J. M. L. Martin, J. P. Camden, G. C. Schatz. O(3P) + CO2 collisions at hyperthermal energies: Dynamics of inelastic scattering, oxygen isotope exchange and oxygen-atom abstraction. Journal of Physical Chemistry A, 116, 64–84 (2012). http://dx.doi.org/10.1021/jp2080379
[29] A. Karton, J. M. L. Martin. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations. Journal of Chemical Physics, 135, 144119 (2011). http://dx.doi.org/10.1063/1.3647980
[28] A. Karton, S. Daon, J. M. L. Martin. W4-11: A high-confidence dataset for computational thermochemistry derived from W4 ab initio data. Chemical Physics Letters, 510, 165–178 (2011). [Selected for Journal Front Cover] http://dx.doi.org/10.1016/j.cplett.2011.05.007
[27] R. J. O’Reilly, A. Karton, L. Radom. Effect of substituents on the strength of N−X (X = H, F and Cl) bond dissociation energies: A high-level quantum chemical study. Journal of Physical Chemistry A, 115, 5496–5504 (2011). http://dx.doi.org/10.1021/jp203108e
[26] P. Nagy, A. Karton, A. Betz, A. V. Peskin, P. Pace, R. J. O’Reilly, M. B. Hampton, L. Radom, C. C. Winterbourn. Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide; a kinetic and computational study. Journal of Biological Chemistry, 286, 18048–18055 (2011). http://dx.doi.org/10.1074/jbc.M111.232355
[25] A. Karton, J. M. L. Martin. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules. Journal of Chemical Physics, 133, 144102 (2010). http://dx.doi.org/10.1063/1.3489113
[24] J. Hioe, A. Karton, J. M. L. Martin, H. Zipse. Borane-lewis base complexes as homolytic hydrogen atom donors. Chemistry - A European Journal, 16, 6861–6865 (2010). http://dx.doi.org/10.1002/chem.200903395
[23] D. Gruzman, A. Karton, J. M. L. Martin. Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n = 2–8). Journal of Physical Chemistry A, 113, 11974–11983 (2009). http://dx.doi.org/10.1021/jp903640h
[22] O. V. Zenkina, A. Karton, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. A coordination controlled aryl-halide oxidative addition to platinum. Chemistry - A European Journal, 15, 10025–10028 (2009). http://dx.doi.org/10.1002/chem.200901781
[21] A. Karton, D. Gruzman, J. M. L. Martin. Benchmark thermochemistry of the CnH2n+2 alkane isomers (n = 2–8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. Journal of Physical Chemistry A, 113, 8434–8447 (2009). http://dx.doi.org/10.1021/jp904369h [Download database: http://dx.doi.org/10.6084/m9.figshare.22976990]
[20] A. Karton, I. Kaminker, J. M. L. Martin. An economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds. Journal of Physical Chemistry A, 113, 7610–7620 (2009). http://dx.doi.org/10.1021/jp900056w
[19] A. Karton, A. Tarnopolsky, J. M. L. Martin. Atomization energies of the carbon clusters Cn (n = 2–10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods. Molecular Physics, 107, 977–990 (2009). http://dx.doi.org/10.1080/00268970802708959
[18] A. Karton, S. Parthiban, J. M. L. Martin. Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn and HXOn (X = F, Cl) and evaluation of DFT methods for these systems, Journal of Physical Chemistry A, 113, 4802–4816 (2009). http://dx.doi.org/10.1021/jp8087435
[17] A. Karton, A. Tarnopolsky, J. -F. Lamère, G. C. Schatz, J. M. L. Martin. Highly accurate first-principles benchmark datasets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics. Journal of Physical Chemistry A, 112, 12868–12886 (2008). [Highly Cited, ISI Web of Science] http://dx.doi.org/10.1021/jp801805p
[16] O. Zenkina, A. Karton, D. Freeman, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Directing aryl I vs. aryl Br bond activation by nickel via a ring walking process. Inorganic Chemistry, 47, 5114–5121 (2008). http://dx.doi.org/10.1021/ic702289n
[15] A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, J. M. L. Martin, Double-hybrid functionals for thermochemical kinetics. Journal of Physical Chemistry A, 112, 3–8 (2008). http://dx.doi.org/10.1021/jp710179r
[14] A. Karton, J. M. L. Martin. W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of phosphorus atom correct? Molecular Physics, 105, 2499–2505 (2007). http://dx.doi.org/10.1080/00268970701543572
[13] A. Karton, P. R. Taylor, J. M. L. Martin. Basis set convergence of post-CCSD contributions to molecular binding energies. Journal of Chemical Physics, 127, 064104 (2007). http://dx.doi.org/10.1063/1.2755751
[12] A. Karton, J. M. L. Martin. Heats of formation of beryllium, boron, aluminum and silicon re-examined by means of W4 theory. Journal of Physical Chemistry A, 111, 5936–5944 (2007). http://dx.doi.org/10.1021/jp071690x
[11] A. Karton, B. Ruscic, J. M. L. Martin. Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule. Journal of Molecular Structure (THEOCHEM), 811, 345–353 (2007). http://dx.doi.org/10.1016/j.theochem.2007.01.013
[10] A. Lucassen, A. Karton, G. Leitus, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Cocrystallization of sym-triiodo-trifluorobenzene with bipyridyl donors: Consistent formation of two instead of anticipated three N•••I halogen bonds, Crystal Growth and Design, 7, 386–392 (2007). http://dx.doi.org/10.1021/cg0607250
[9] A. Karton, E. Rabinovich, J. M. L. Martin, B. Ruscic. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions. Journal of Chemical Physics, 125, 144108 (2006). [Highly Cited, ISI Web of Science] http://dx.doi.org/10.1063/1.2348881
[8] A. Karton, J. M. L. Martin. The lowest singlet–triplet excitation energy of BN: A converged coupled cluster perspective. Journal of Chemical Physics, 125, 144313 (2006). http://dx.doi.org/10.1063/1.2352752
[7] M. Feller, A. Karton, G. Leitus, J. M. L. Martin, D. Milstein. Selective sp3 C–H activation of ketones at the (less acidic) beta position by Ir(I). Origin of Regioselectivity and water effect. Journal of the American Chemical Society, 128, 12400–12401 (2006). http://dx.doi.org/10.1021/ja0641352
[6] M. M. Quintal, A. Karton, M. A. Iron, A. D. Boese, J. M. L. Martin. Benchmark study of DFT functionals for late transition metal reactions. Journal of Physical Chemistry A, 110, 709–716 (2006). http://dx.doi.org/10.1021/jp054449w
[5] A. Karton, J. M. L. Martin. Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]. Theoretical Chemistry Accounts, 115, 330–333 (2006). http://dx.doi.org/10.1007/s00214-005-0028-6
[4] D. Strawser, A. Karton, O. V. Zenkina, M. A. Iron, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Platinum stilbazoles: Ring-walking coupled with aryl-halide bond activation. Journal of the American Chemical Society, 127, 9322–9323 (2005). http://dx.doi.org/10.1021/ja050613h
[3] A. Karton, M. A. Iron, M. E. van der Boom, J. M. L. Martin. NLO properties of metallabenzene-based chromophores. Journal of Physical Chemistry A, 109, 5454–5462 (2005). http://dx.doi.org/10.1021/jp0443456
[2] A. Salomon, R. Arad-Yellin, A. Shanzer, A. Karton, D. Cahen. Stable room- temperature molecular negative differential resistance based on molecule–electrode interface chemistry. Journal of the American Chemical Society, 126, 11648–11657 (2004). http://dx.doi.org/10.1021/ja049584l
[1] Shapira, A. Karton, D. Aronzon, L. Frydman. Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation. Journal of the American Chemical Society, 126, 1262–1265 (2004). http://dx.doi.org/10.1021/ja0389422