| Year |
Citation |
Score |
| 2023 |
Weh M, Kroeger AA, Anhalt O, Karton A, Würthner F. Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane. Chemical Science. 15: 609-617. PMID 38179532 DOI: 10.1039/d3sc05341e |
0.584 |
|
| 2023 |
Weh M, Kroeger A, Shoyama K, Grüne M, Karton A, Würthner F. π-π Catalysis Made Asymmetric - Enantiomerization Catalysis Mediated by the Chiral π-System of a Perylene Bisimide Cyclophane. Angewandte Chemie (International Ed. in English). e202301301. PMID 36912608 DOI: 10.1002/anie.202301301 |
0.551 |
|
| 2022 |
Santra G, Semidalas E, Mehta N, Karton A, Martin JML. S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. 24: 25555-25570. PMID 36254677 DOI: 10.1039/d2cp03938a |
0.756 |
|
| 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 |
0.57 |
|
| 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 |
0.565 |
|
| 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 |
0.553 |
|
| 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 |
0.738 |
|
| 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 |
0.585 |
|
| 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 |
0.545 |
|
| 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 |
0.576 |
|
| 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 |
0.637 |
|
| 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 |
0.557 |
|
| 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 |
0.525 |
|
| 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 |
0.356 |
|
| 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 |
0.512 |
|
| 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 |
0.522 |
|
| 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 |
0.303 |
|
| 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 |
0.511 |
|
| 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 |
0.544 |
|
| 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 |
0.352 |
|
| 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 |
0.424 |
|
| 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 |
0.531 |
|
| 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 |
0.454 |
|
| 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 |
0.47 |
|
| 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 |
0.492 |
|
| 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 |
0.412 |
|
| 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 |
0.473 |
|
| 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 |
0.558 |
|
| 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 |
0.407 |
|
| 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 |
0.619 |
|
| 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 |
0.372 |
|
| 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 |
0.769 |
|
| 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 |
0.491 |
|
| 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 |
0.313 |
|
| 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 |
0.596 |
|
| 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 |
0.785 |
|
| 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 |
0.329 |
|
| 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 |
0.343 |
|
| 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 |
0.76 |
|
| 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 |
0.657 |
|
| 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 |
0.573 |
|
| 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 |
0.315 |
|
| 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 |
0.644 |
|
| 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 |
0.676 |
|
| 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 |
0.791 |
|
| 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 |
0.664 |
|
| 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 |
0.411 |
|
| 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 |
0.393 |
|
| 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 |
0.728 |
|
| 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 |
0.384 |
|
| 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 |
0.579 |
|
| 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 |
0.586 |
|
| 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 |
0.761 |
|
| 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 |
0.663 |
|
| 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 |
0.693 |
|
| 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 |
0.348 |
|
| 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 |
0.63 |
|
| 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 |
0.766 |
|
| 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 |
0.379 |
|
| 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 CCl bond dissociation International Journal of Quantum Chemistry. 117: e25319. DOI: 10.1002/Qua.25319 |
0.398 |
|
| 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 |
0.4 |
|
| 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 |
0.607 |
|
| 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 |
0.425 |
|
| 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 |
0.806 |
|
| 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 |
0.727 |
|
| 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 |
0.351 |
|
| 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 |
0.382 |
|
| 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 |
0.377 |
|
| 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 |
0.374 |
|
| 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 |
0.342 |
|
| 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 |
0.724 |
|
| 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 |
0.355 |
|
| 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 |
0.673 |
|
| 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 |
0.725 |
|
| 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 |
0.529 |
|
| 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 |
0.535 |
|
| 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 |
0.323 |
|
| 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 |
0.632 |
|
| 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 |
0.538 |
|
| 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 |
0.491 |
|
| 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 |
0.548 |
|
| 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 |
0.558 |
|
| 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 |
0.543 |
|
| 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 |
0.404 |
|
| 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 |
0.344 |
|
| 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 |
0.418 |
|
| 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 |
0.563 |
|
| 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 |
0.571 |
|
| 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 |
0.543 |
|
| 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 |
0.536 |
|
| 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 |
0.39 |
|
| 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 |
0.504 |
|
| 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 |
0.571 |
|
| 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 |
0.508 |
|
| 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 |
0.59 |
|
| 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 |
0.482 |
|
| 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 |
0.543 |
|
| 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 |
0.574 |
|
| 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 |
0.375 |
|
| 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 |
0.637 |
|
| 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 |
0.586 |
|
| 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 |
0.555 |
|
| 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 |
0.554 |
|
| 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 |
0.364 |
|
| 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 |
0.38 |
|
| 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 |
0.561 |
|
| 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 |
0.576 |
|
| 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 |
0.553 |
|
| 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 |
0.775 |
|
| 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 |
0.694 |
|
| 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 |
0.712 |
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