Amir Karton, Ph.D. - Publications

Affiliations: 
2012- School of Molecular Sciences University of Western Australia, Crawley, Western Australia, Australia 
Area:
Computational materials, Computational chemistry, Theoretical chemistry, Quantum Chemistry,
Website:
http://www.chemtheorist.com/

127 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
2022 Kroeger AA, Karton A. Perylene Bisimide Cyclophanes as Biaryl Enantiomerization Catalysts─Explorations into π-π Catalysis and Host-Guest Chirality Transfer. The Journal of Organic Chemistry. PMID 35061376 DOI: 10.1021/acs.joc.1c02719  0.572
2022 Kroeger AA, Karton A. Graphene-induced planarization of cyclooctatetraene derivatives. Journal of Computational Chemistry. 43: 96-105. PMID 34677827 DOI: 10.1002/jcc.26774  0.569
2021 Kozuch S, Karton A, Jalife S, Merino G. Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisited. Chemical Communications (Cambridge, England). 57: 10735-10738. PMID 34585183 DOI: 10.1039/d1cc04036g  0.562
2021 Chan B, Karton A. Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk graphene. Physical Chemistry Chemical Physics : Pccp. PMID 34378574 DOI: 10.1039/d1cp01659h  0.301
2021 Karton A, Spackman PR. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures. Journal of Computational Chemistry. PMID 34121198 DOI: 10.1002/jcc.26698  0.749
2021 Kozuch S, Schleif T, Karton A. Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol barrier heights. Physical Chemistry Chemical Physics : Pccp. PMID 33908522 DOI: 10.1039/d1cp01275d  0.592
2020 Garhwal S, Kroeger AA, Thenarukandiyil R, Fridman N, Karton A, de Ruiter G. Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration. Inorganic Chemistry. PMID 33325695 DOI: 10.1021/acs.inorgchem.0c03451  0.55
2020 Kroeger AA, Karton A. π-π Catalysis in Carbon Flatland - Flipping [8]Annulene on Graphene. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33295080 DOI: 10.1002/chem.202004045  0.58
2020 Thomas M, Suarez-Martinez I, Yu LJ, Karton A, Chandler GS, Robinson M, Cherchneff I, Talbi D, Spagnoli D. Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures. Physical Chemistry Chemical Physics : Pccp. PMID 32766637 DOI: 10.1039/D0Cp02622K  0.641
2020 Kroeger AA, Hooper JF, Karton A. Pristine graphene as a racemization catalyst for axially chiral BINOL. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32515165 DOI: 10.1002/cphc.202000426  0.561
2020 Savateev A, Tarakina NV, Strauss V, Hussain T, Ten Brummelhuis K, Sánchez Vadillo JM, Markushyna Y, Mazzanti S, Tyutyunnik AP, Walczak R, Oschatz M, Guldi D, Karton A, Antonietti M. Potassium Poly(Heptazine Imide) - Transition Metal-free Solid State Triplet Sensitizer in Cascade Energy Transfer and [3+2]-cycloadditions. Angewandte Chemie (International Ed. in English). PMID 32412175 DOI: 10.1002/Anie.202004747  0.536
2020 Job N, Karton A, Thirumoorthy K, Cooksy AL, Thimmakondu VS. Theoretical Studies of SiCH Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory. The Journal of Physical Chemistry. A. PMID 31904236 DOI: 10.1021/Acs.Jpca.9B11742  0.357
2020 Panigrahi P, Kumar A, Karton A, Ahuja R, Hussain T. 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. DOI: 10.1016/J.Ijhydene.2019.11.184  0.525
2020 Lakmuang C, Kroeger AA, Karton A. Criegee intermediate decomposition pathways for the formation of o-toluic acid and 2-methylphenylformate Chemical Physics Letters. 748: 137399. DOI: 10.1016/j.cplett.2020.137399  0.527
2020 Yu L, Dale SG, Chan B, Karton A. Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds Chemical Physics. 531: 110676. DOI: 10.1016/J.Chemphys.2019.110676  0.306
2019 Smith CD, Karton A. Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data. Journal of Computational Chemistry. PMID 31750964 DOI: 10.1002/jcc.26106  0.317
2019 Panigrahi P, Hussain T, Karton A, Ahuja R. Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. Acs Sensors. PMID 31565924 DOI: 10.1021/Acssensors.9B01044  0.522
2019 Kroeger AA, Karton A. Catalysis by pure graphene - From supporting actor to protagonist through shape complementarity. The Journal of Organic Chemistry. PMID 31398031 DOI: 10.1021/acs.joc.9b01909  0.548
2019 Thimmakondu VS, Ulusoy I, Wilson AK, Karton A. Theoretical Studies of Two Key Low-Lying Carbenes of CH Missing in the Laboratory. The Journal of Physical Chemistry. A. PMID 31269401 DOI: 10.1021/Acs.Jpca.9B06036  0.353
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  0.765
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  0.425
2019 Faye O, Hussain T, Karton A, Szpunar J. Tailoring the capability of carbon nitride (CN) nanosheets toward hydrogen storage upon light transition metal decoration. Nanotechnology. 30: 075404. PMID 30523854 DOI: 10.1088/1361-6528/Aaf3Ed  0.544
2019 Alhameedi K, Hussain T, Bae H, Jayatilaka D, Lee H, Karton A. Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions Carbon. 152: 344-353. DOI: 10.1016/J.CARBON.2019.05.080  0.469
2019 Hussain T, Mortazavi B, Bae H, Rabczuk T, Lee H, Karton A. Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets Carbon. 147: 199-205. DOI: 10.1016/j.carbon.2019.02.085  0.485
2019 Vovusha H, Hussain T, Sajjad M, Lee H, Karton A, Ahuja R, Schwingenschlögl U. Sensitivity enhancement of stanene towards toxic SO2 and H2S Applied Surface Science. 495: 143622. DOI: 10.1016/J.Apsusc.2019.143622  0.504
2019 Sun S, Hussain T, Zhang W, Karton A. Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects Applied Surface Science. 486: 52-57. DOI: 10.1016/J.APSUSC.2019.04.223  0.425
2019 Alhameedi K, Karton A, Jayatilaka D, Hussain T. Metal functionalized inorganic nano-sheets as promising materials for clean energy storage Applied Surface Science. 471: 887-892. DOI: 10.1016/J.APSUSC.2018.12.036  0.486
2019 Kroeger AA, Karton A. Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods Structural Chemistry. 30: 1665-1675. DOI: 10.1007/s11224-019-01352-7  0.562
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  0.409
2018 Kroeger AA, Karton A. A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. Journal of Computational Chemistry. PMID 30368841 DOI: 10.1002/jcc.25595  0.624
2018 Thirumoorthy K, Karton A, Thimmakondu VS. From High-Energy CH Isomers with a Planar Tetracoordinate Carbon Atom to an Experimentally Known Carbene. The Journal of Physical Chemistry. A. PMID 30365332 DOI: 10.1021/Acs.Jpca.8B08809  0.373
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  0.761
2018 Hussain T, Vovusha H, Kaewmaraya T, Karton A, Amornkitbamrung V, Ahuja R. Graphitic Carbon Nitride Nano Sheets Functionalized With Selected Transition Metal Dopants: An Efficient Way To Store CO2. Nanotechnology. PMID 29998854 DOI: 10.1088/1361-6528/Aad2Ed  0.503
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  0.314
2018 Kroeger AA, Karton A. A Computational Investigation of the Uncatalysed and Water-Catalysed Acyl Rearrangements in Ingenol Esters Australian Journal of Chemistry. 71: 212. DOI: 10.1071/CH17501  0.6
2018 Moradi S, Taran M, Mohajeri P, Sadrjavadi K, Sarrami F, Karton A, Shahlaei M. 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. DOI: 10.1016/J.Molliq.2018.04.089  0.749
2018 Salehabadi A, Sarrami F, Salavati-Niasari M, Gholami T, Spagnoli D, Karton A. 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. DOI: 10.1016/J.Jallcom.2018.02.117  0.786
2018 Sarrami F, Kroeger AA, Karton A. 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. DOI: 10.1016/J.Cplett.2018.07.036  0.79
2018 Karton A, Thimmakondu VS. 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. DOI: 10.1016/J.Cplett.2018.05.062  0.324
2018 Thimmakondu VS, Karton A. The quest for the carbene bent-pentadiynylidene isomer of C5H2 Chemical Physics. 515: 411-417. DOI: 10.1016/J.Chemphys.2018.04.023  0.342
2018 Sarrami F, Mackenzie-Rae FA, Karton A. A computational investigation of the sulphuric acid-catalysed 1,4-hydrogen transfer in higher Criegee intermediates International Journal of Quantum Chemistry. 118: e25599. DOI: 10.1002/Qua.25599  0.762
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  0.661
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  0.58
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  0.789
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  0.407
2017 Thimmakondu VS, Karton A. Energetic and spectroscopic properties of the low-lying C7H2 isomers: a high-level ab initio perspective. Physical Chemistry Chemical Physics : Pccp. PMID 28675205 DOI: 10.1039/C7Cp02848B  0.313
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  0.649
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  0.683
2017 Salehabadi A, Salavati-Niasari M, Sarrami F, Karton A. Sol-Gel auto-combustion synthesis and physicochemical properties of BaAl2O4 nanoparticles; electrochemical hydrogen storage performance and density functional theory Renewable Energy. 114: 1419-1426. DOI: 10.1016/J.Renene.2017.07.119  0.773
2017 Sarrami F, Yu L, Wan W, Karton A. Sulphuric acid-catalysed formation of hemiacetal from glyoxal and ethanol Chemical Physics Letters. 675: 27-34. DOI: 10.1016/J.Cplett.2017.02.084  0.792
2017 Spackman PR, Bohman B, Karton A, Jayatilaka D. Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling International Journal of Quantum Chemistry. 118: e25460. DOI: 10.1002/qua.25460  0.681
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  0.491
2016 Karton A. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. Journal of Computational Chemistry. PMID 27859494 DOI: 10.1002/Jcc.24669  0.412
2016 Mackenzie-Rae FA, Karton A, Saunders SM. Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene. Physical Chemistry Chemical Physics : Pccp. PMID 27711539 DOI: 10.1039/C6Cp04695A  0.397
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  0.737
2016 Kaupp M, Karton A, Bischoff FA. [Al2O4]-, a benchmark gas-phase class II mixed-valence radical anion for the evaluation of quantum-chemical methods. Journal of Chemical Theory and Computation. PMID 27434425 DOI: 10.1021/Acs.Jctc.6B00594  0.382
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  0.576
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  0.588
2016 Sarrami F, Yu L, Karton A. Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective Canadian Journal of Chemistry. 94: 1082-1089. DOI: 10.1139/Cjc-2016-0272  0.801
2016 Wan W, Yu L, Karton A. Mechanistic Insights into Water-Catalyzed Formation of Levoglucosenone from Anhydrosugar Intermediates by Means of High-Level Theoretical Procedures Australian Journal of Chemistry. 69: 943. DOI: 10.1071/Ch16206  0.765
2016 Shi MW, Yu L, Thomas SP, Karton A, Spackman MA. Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules Crystengcomm. 18: 8653-8663. DOI: 10.1039/C6Ce02039A  0.668
2016 Lin CR, Yu L, Li S, Karton A. To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement Chemical Physics Letters. 659: 100-104. DOI: 10.1016/J.Cplett.2016.07.018  0.697
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  0.344
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  0.633
2016 Yu L, Wan W, Karton A. Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties Chemical Physics. 480: 23-35. DOI: 10.1016/J.Chemphys.2016.10.009  0.767
2016 Karton A. A computational chemist's guide to accurate thermochemistry for organic molecules Wiley Interdisciplinary Reviews: Computational Molecular Science. 6: 292-310. DOI: 10.1002/Wcms.1249  0.376
2016 Kaliyeva L, Zhumagali S, Akhmetova N, Karton A, O'Reilly RJ. 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. DOI: 10.1002/Qua.25319  0.401
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  0.404
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  0.592
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  0.61
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  0.423
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  0.807
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  0.812
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  0.738
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  0.349
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  0.798
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  0.384
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  0.379
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  0.376
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  0.344
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  0.729
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  0.356
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  0.678
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  0.621
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  0.729
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  0.531
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  0.536
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  0.324
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  0.638
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  0.525
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  0.539
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  0.492
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  0.545
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  0.559
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  0.53
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  0.544
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  0.405
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  0.345
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  0.42
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  0.566
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  0.57
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  0.545
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  0.539
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  0.392
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  0.503
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  0.574
2010 Hioe J, Karton A, Martin J, Zipse H. Corrigendum: Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors Chemistry - a European Journal. 16: 6722-6722. DOI: 10.1002/Chem.201090111  0.512
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  0.588
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  0.484
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  0.546
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  0.571
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  0.574
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  0.374
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  0.64
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  0.591
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  0.557
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  0.65
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  0.556
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  0.317
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  0.369
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  0.382
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  0.56
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  0.572
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  0.556
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  0.792
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  0.696
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  0.715
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