Amir Karton, Ph.D. - Publications

Affiliations: 
2012- School of Molecular Sciences University of Western Australia, Crawley, Western Australia, Australia 
Area:
Computational quantum chemistry, quantum biochemistry
Website:
http://www.chemtheorist.com/

84 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Chan B, Karton A, Raghavachari K. 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. PMID 31287695 DOI: 10.1021/acs.jctc.9b00449  1
2019 Thomas SP, Grosjean A, Flematti GR, Karton A, Sobolev AN, Edwards AJ, Piltz RO, Iversen BB, Koutsantonis GA, Spackman MA. Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism. Angewandte Chemie (International Ed. in English). PMID 31136063 DOI: 10.1002/anie.201905085  1
2019 Hu J, Sarrami F, Li H, Zhang G, Stubbs KA, Lacey E, Stewart SG, Karton A, Piggott AM, Chooi YH. Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system. Chemical Science. 10: 1457-1465. PMID 30809363 DOI: 10.1039/c8sc02870b  1
2019 Carroll L, Karton A, Radom L, Davies MJ, Pattison DI. Carnosine and carcinine derivatives rapidly react with hypochlorous acid to form chloramines and dichloramines. Chemical Research in Toxicology. PMID 30693765 DOI: 10.1021/acs.chemrestox.8b00363  1
2018 Karton A, Waite SL, Page AJ. Performance of DFT for C Isomerization Energies: A Noticeable Exception to Jacob's Ladder. The Journal of Physical Chemistry. A. PMID 30521343 DOI: 10.1021/acs.jpca.8b10240  1
2018 Alhameedi K, Karton A, Jayatilaka D, Thomas SP. Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds. Iucrj. 5: 635-646. PMID 30224966 DOI: 10.1107/S2052252518010758  1
2018 Fugel M, Hesse MF, Pal R, Beckmann J, Jayatilaka D, Turner MJ, Karton A, Bultinck P, Chandler GS, Grabowsky S. Covalency and ionicity do not oppose each other - Relationship between Si-O bond character and basicity of siloxanes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29999553 DOI: 10.1002/chem.201802197  1
2018 Waite S, Chan B, Karton A, Page AJ. Accurate Thermochemical and Kinetic Stabilities of C Isomers. The Journal of Physical Chemistry. A. PMID 29688009 DOI: 10.1021/acs.jpca.8b02404  1
2017 Yu LJ, Golden E, Chen N, Zhao Y, Vrielink A, Karton A. Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase. Scientific Reports. 7: 17265. PMID 29222497 DOI: 10.1038/s41598-017-17503-x  1
2017 Liu J, Wang N, Yu LJ, Karton A, Li W, Zhang W, Guo F, Hou L, Cheng Q, Jiang L, Weitz DA, Zhao Y. Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation. Nature Communications. 8: 2011. PMID 29222493 DOI: 10.1038/s41467-017-02198-5  1
2017 Sarrami F, Yu LJ, Karton A. Computational design of bio-inspired carnosine-based HOBr antioxidants. Journal of Computer-Aided Molecular Design. PMID 28887733 DOI: 10.1007/s10822-017-0060-3  1
2017 Karton A, Sylvetsky N, Martin JML. W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. Journal of Computational Chemistry. PMID 28675494 DOI: 10.1002/jcc.24854  1
2017 Zhu YG, Liu Q, Rong Y, Chen H, Yang J, Jia C, Yu LJ, Karton A, Ren Y, Xu X, Adams S, Wang Q. Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries. Nature Communications. 8: 14308. PMID 28165008 DOI: 10.1038/ncomms14308  1
2017 Golden E, Yu LJ, Meilleur F, Blakeley MP, Duff AP, Karton A, Vrielink A. An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase. Scientific Reports. 7: 40517. PMID 28098177 DOI: 10.1038/srep40517  1
2016 Chan B, Karton A, Raghavachari K, Radom L. Restricted-Open-Shell G4(MP2)-Type Procedures. The Journal of Physical Chemistry. A. 120: 9299-9304. PMID 27934246 DOI: 10.1021/acs.jpca.6b09361  1
2016 Spackman PR, Jayatilaka D, Karton A. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures. The Journal of Chemical Physics. 145: 104101. PMID 27634245 DOI: 10.1063/1.4962168  1
2016 Sylvetsky N, Peterson KA, Karton A, Martin JM. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? The Journal of Chemical Physics. 144: 214101. PMID 27276939 DOI: 10.1063/1.4952410  1
2016 Chan B, Karton A, Easton CJ, Radom L. α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives. Journal of Chemical Theory and Computation. PMID 26950040 DOI: 10.1021/acs.jctc.6b00007  1
2016 Karton A. How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes? Chemical Physics Letters. 645: 118-122. DOI: 10.1016/j.cplett.2015.12.048  1
2016 Wan W, Karton A. 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. DOI: 10.1016/j.cplett.2015.11.009  1
2016 O'Reilly RJ, Karton A. A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory International Journal of Quantum Chemistry. 116: 52-60. DOI: 10.1002/qua.25024  1
2015 Kesharwani MK, Karton A, Martin JM. 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. PMID 26653705 DOI: 10.1021/acs.jctc.5b01066  1
2015 Karton A, Schreiner PR, Martin JM. Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry. PMID 26096132 DOI: 10.1002/jcc.23963  1
2015 Karton A, Goerigk L. 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: 622-32. PMID 25649643 DOI: 10.1002/jcc.23837  1
2015 Yu LJ, Sarrami F, O'Reilly RJ, Karton A. Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions? Molecular Physics. DOI: 10.1080/00268976.2015.1081418  1
2015 Yu LJ, Sarrami F, Karton A, Oreilly RJ. An assessment of theoretical procedures for π -conjugation stabilisation energies in enones Molecular Physics. 113: 1284-1296. DOI: 10.1080/00268976.2014.986238  1
2015 Spackman PR, Karton A. Estimating the CCSD basis-set limit energy from small basis sets: Basis-set extrapolations vs additivity schemes Aip Advances. 5. DOI: 10.1063/1.4921697  1
2015 Kettner M, Karton A, McKinley AJ, Wild DA. The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics Chemical Physics Letters. 621: 193-198. DOI: 10.1016/j.cplett.2014.12.037  1
2015 Yu LJ, Sarrami F, O'Reilly RJ, Karton A. Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles' heel for DFT and standard ab initio procedures Chemical Physics. 458: 1-8. DOI: 10.1016/j.chemphys.2015.07.005  1
2015 Karton A, Goerigk L. 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. DOI: 10.1002/jcc.23837  1
2014 Golden E, Karton A, Vrielink A. High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilization. Acta Crystallographica. Section D, Biological Crystallography. 70: 3155-66. PMID 25478834 DOI: 10.1107/S139900471402286X  1
2014 Golden E, Karton A, Vrielink A. High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilization Acta Crystallographica Section D: Biological Crystallography. 70: 3155-3166. DOI: 10.1107/S139900471402286X  1
2014 Karton A. Inversion and rotation processes involving non-planar aromatic compounds catalyzed by extended polycyclic aromatic hydrocarbons Chemical Physics Letters. 614: 156-161. DOI: 10.1016/j.cplett.2014.09.032  1
2014 Ghesquière P, Talbi D, Karton A. The reaction of the benzene cation with acetylenes for the growth of PAHs in the interstellar medium Chemical Physics Letters. 595: 13-19. DOI: 10.1016/j.cplett.2014.01.040  1
2014 Karton A. Inorganic acid-catalyzed tautomerization of vinyl alcohol to acetaldehyde Chemical Physics Letters. 592: 330-333. DOI: 10.1016/j.cplett.2013.12.062  1
2014 Yu LJ, Karton A. Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes Chemical Physics. 441: 166-177. DOI: 10.1016/j.chemphys.2014.07.015  1
2014 Karton A, Talbi D. Pinning the most stable HxCyOz isomers in space by means of high-level theoretical procedures Chemical Physics. 436: 22-28. DOI: 10.1016/j.chemphys.2014.03.010  1
2014 Karton A, Yu LJ, Kesharwani MK, Martin JML. Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories Theoretical Chemistry Accounts. 133: 1-15. DOI: 10.1007/s00214-014-1483-8  1
2013 Goerigk L, Karton A, Martin JM, Radom L. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics : Pccp. 15: 7028-31. PMID 23403537 DOI: 10.1039/c3cp00057e  1
2013 Fogueri UR, Kozuch S, Karton A, Martin JM. The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule. The Journal of Physical Chemistry. A. 117: 2269-77. PMID 23379303 DOI: 10.1021/jp312644t  1
2013 Karton A, Chan B, Raghavachari K, Radom L. Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. The Journal of Physical Chemistry. A. 117: 1834-42. PMID 23343032 DOI: 10.1021/jp312585r  1
2013 O'Reilly RJ, Karton A, Radom L. Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds. The Journal of Physical Chemistry. A. 117: 460-72. PMID 23282473 DOI: 10.1021/jp310048f  1
2013 Karton A, Kettner M, Wild DA. 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. DOI: 10.1016/j.cplett.2013.08.075  1
2013 Fogueri UR, Kozuch S, Karton A, Martin JML. A simple DFT-based diagnostic for nondynamical correlation Theoretical Chemistry Accounts. 132: 1-9. DOI: 10.1007/s00214-012-1291-y  1
2012 Chan B, Karton A, Raghavachari K, Radom L. 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. PMID 26605727 DOI: 10.1021/ct300495m  1
2012 Karton A, O'Reilly RJ, Chan B, Radom L. 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. PMID 26605724 DOI: 10.1021/ct3004723  1
2012 Karton A, O'Reilly RJ, Pattison DI, Davies MJ, Radom L. Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts. Journal of the American Chemical Society. 134: 19240-5. PMID 23148773 DOI: 10.1021/ja309273n  1
2012 Karton A, Martin JM. Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)]. The Journal of Chemical Physics. 136: 197101. PMID 22612114 DOI: 10.1063/1.4719180  1
2012 Karton A, O'Reilly RJ, Radom L. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. The Journal of Physical Chemistry. A. 116: 4211-21. PMID 22497287 DOI: 10.1021/jp301499y  1
2012 Karton A, Martin JM. Explicitly correlated Wn theory: W1-F12 and W2-F12. The Journal of Chemical Physics. 136: 124114. PMID 22462842 DOI: 10.1063/1.3697678  1
2012 Yeung LY, Okumura M, Zhang J, Minton TK, Paci JT, Karton A, Martin JM, Camden JP, Schatz GC. O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction. The Journal of Physical Chemistry. A. 116: 64-84. PMID 22185296 DOI: 10.1021/jp2080379  1
2012 Karton A, Martin JML. Explicitly correlated benchmark calculations on C 8H 8 isomer energy separations: How accurate are DFT, double-hybrid, and composite ab initio procedures? Molecular Physics. 110: 2477-2491. DOI: 10.1080/00268976.2012.698316  1
2012 Chan B, Karton A, Raghavachari K, Radom L. Heats of formation for CrO, CrO 2, and CrO 3: An extreme challenge for black-box composite procedures Journal of Chemical Theory and Computation. 8: 3159-3166. DOI: 10.1021/ct300495m  1
2012 Karton A, O'Reilly RJ, Chan B, Radom L. 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. DOI: 10.1021/ct3004723  1
2012 O'Reilly RJ, Karton A, Radom L. 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. DOI: 10.1002/qua.23210  1
2011 Karton A, Martin JM. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations. The Journal of Chemical Physics. 135: 144119. PMID 22010710 DOI: 10.1063/1.3647980  1
2011 O'Reilly RJ, Karton A, Radom L. Effect of substituents on the strength of N-X (X = H, F, and Cl) bond dissociation energies: a high-level quantum chemical study. The Journal of Physical Chemistry. A. 115: 5496-504. PMID 21548557 DOI: 10.1021/jp203108e  1
2011 Nagy P, Karton A, Betz A, Peskin AV, Pace P, O'Reilly RJ, Hampton MB, Radom L, Winterbourn CC. Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide: a kinetic and computational study. The Journal of Biological Chemistry. 286: 18048-55. PMID 21385867 DOI: 10.1074/jbc.M111.232355  1
2011 Karton A, Daon S, Martin JML. W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data Chemical Physics Letters. 510: 165-178. DOI: 10.1016/j.cplett.2011.05.007  1
2010 Karton A, Martin JM. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules. The Journal of Chemical Physics. 133: 144102. PMID 20949982 DOI: 10.1063/1.3489113  1
2010 Hioe J, Karton A, Martin JM, Zipse H. Borane-lewis base complexes as homolytic hydrogen atom donors. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 6861-5. PMID 20449854 DOI: 10.1002/chem.200903395  1
2009 Gruzman D, Karton A, Martin JM. Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8). The Journal of Physical Chemistry. A. 113: 11974-83. PMID 19795892 DOI: 10.1021/jp903640h  1
2009 Zenkina OV, Karton A, Shimon LJ, Martin JM, van der Boom ME. A coordination controlled aryl-halide oxidative addition to platinum. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10025-8. PMID 19731275 DOI: 10.1002/chem.200901781  1
2009 Karton A, Gruzman D, Martin JM. Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. The Journal of Physical Chemistry. A. 113: 8434-47. PMID 19569667 DOI: 10.1021/jp904369h  1
2009 Karton A, Kaminker I, Martin JM. Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds. The Journal of Physical Chemistry. A. 113: 7610-20. PMID 19265420 DOI: 10.1021/jp900056w  1
2009 Karton A, Parthiban S, Martin JM. 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. The Journal of Physical Chemistry. A. 113: 4802-16. PMID 19159205 DOI: 10.1021/jp8087435  1
2009 Karton A, Tarnopolsky A, Martin JML. 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. DOI: 10.1080/00268970802708959  1
2008 Karton A, Tarnopolsky A, Lamère JF, Schatz GC, Martin JM. Highly accurate first-principles benchmark data sets 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. The Journal of Physical Chemistry. A. 112: 12868-86. PMID 18714947 DOI: 10.1021/jp801805p  1
2008 Zenkina OV, Karton A, Freeman D, Shimon LJ, Martin JM, van der Boom ME. Directing aryl-I versus Aryl-Br bond activation by nickel via a ring walking process. Inorganic Chemistry. 47: 5114-21. PMID 18484721 DOI: 10.1021/ic702289n  1
2008 Tarnopolsky A, Karton A, Sertchook R, Vuzman D, Martin JM. Double-hybrid functionals for thermochemical kinetics. The Journal of Physical Chemistry. A. 112: 3-8. PMID 18081266 DOI: 10.1021/jp710179r  1
2007 Karton A, Taylor PR, Martin JM. Basis set convergence of post-CCSD contributions to molecular atomization energies. The Journal of Chemical Physics. 127: 064104. PMID 17705585 DOI: 10.1063/1.2755751  1
2007 Karton A, Martin JM. Heats of formation of beryllium, boron, aluminum, and silicon re-examined by means of W4 theory. The Journal of Physical Chemistry. A. 111: 5936-44. PMID 17567115 DOI: 10.1021/jp071690x  1
2007 Karton A, Martin JML. W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct? Molecular Physics. 105: 2499-2505. DOI: 10.1080/00268970701543572  1
2007 Lucassen ACB, Karton A, Leitus G, Shimon LJW, Martin JML, Van Der Boom ME. Co-crystallization 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. DOI: 10.1021/cg0607250  1
2007 Karton A, Ruscic B, Martin JML. 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. DOI: 10.1016/j.theochem.2007.01.013  1
2006 Karton A, Martin JM. The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective. The Journal of Chemical Physics. 125: 144313. PMID 17042596 DOI: 10.1063/1.2352752  1
2006 Karton A, Rabinovich E, Martin JM, Ruscic B. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions. The Journal of Chemical Physics. 125: 144108. PMID 17042580 DOI: 10.1063/1.2348881  1
2006 Feller M, Karton A, Leitus G, Martin JM, Milstein D. Selective sp3 C-H activation of ketones at the beta position by Ir(I). Origin of regioselectivity and water effect. Journal of the American Chemical Society. 128: 12400-1. PMID 16984174 DOI: 10.1021/ja0641352  1
2006 Quintal MM, Karton A, Iron MA, Boese AD, Martin JM. Benchmark study of DFT functionals for late-transition-metal reactions. The Journal of Physical Chemistry. A. 110: 709-16. PMID 16405344 DOI: 10.1021/jp054449w  1
2006 Karton A, Martin JML. 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. DOI: 10.1007/s00214-005-0028-6  1
2005 Karton A, Iron MA, van der Boom ME, Martin JM. NLO properties of metallabenzene-based chromophores: a time-dependent density functional study. The Journal of Physical Chemistry. A. 109: 5454-62. PMID 16839073 DOI: 10.1021/jp0443456  1
2005 Strawser D, Karton A, Zenkina OV, Iron MA, Shimon LJ, Martin JM, van der Boom ME. Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation. Journal of the American Chemical Society. 127: 9322-3. PMID 15984831 DOI: 10.1021/ja050613h  1
2004 Salomon A, Arad-Yellin R, Shanzer A, Karton A, Cahen D. Stable room-temperature molecular negative differential resistance based on molecule-electrode interface chemistry. Journal of the American Chemical Society. 126: 11648-57. PMID 15366912 DOI: 10.1021/ja049584l  1
2004 Shapira B, Karton A, Aronzon D, Frydman L. Real-Time 2D NMR Identification of Analytes Undergoing Continuous Chromatographic Separation Journal of the American Chemical Society. 126: 1262-1265. PMID 14746499 DOI: 10.1021/ja0389422  1
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