近期论文

查看导师新发文章 （温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Wan, W., Karton, A. 2016, '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, pp. 34-38. Detail Karton, A. 2016, 'How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes?', Chemical Physics Letters, 645, pp. 118-122. Detail Kesharwani, M.K., Karton, A., Martin, J.M.L. 2016, '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, 1, pp. 444-454. Detail O'Reilly, R.J., Karton, A. 2016, 'A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory', International Journal of Quantum Chemistry, 116, 1, pp. 52-60. Detail Bohman, B., Karton, A., Dixon, R.C.M., Barrow, R.A., Peakall, R. 2016, 'Parapheromones for Thynnine Wasps', Journal of Chemical Ecology, 42, 1, pp. 17-23. Detail Karton, A. 2016, 'A computational chemist's guide to accurate thermochemistry for organic molecules', Wiley Interdisciplinary Reviews: Computational Molecular Science, 6, 3, pp. 292-310. Detail Chan, B., Karton, A., Easton, C.J., Radom, L. 2016, 'a-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives', Journal of Chemical Theory and Computation, 12, 4, pp. 1606-1613. Detail Sylvetsky, N., Peterson, K.A., Karton, A., Martin, J.M.L. 2016, 'Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?', Journal of Chemical Physics, 144, 21, Detail Chan, B., Karton, A., Easton, C. J., Radom, L. 2016, 'alpha-Hydrogen Abstraction by center dot OH and center dot SH Radicals from Amino Acids and Their Peptide Derivatives', JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4, pp. 1606-1613. Detail Yu, L., Sarrami, F., O'Reilly, R. J., Karton, A. 2016, 'Can DFT and ab initiomethods describe all aspects of the potential energy surface of cycloreversion reactions?', MOLECULAR PHYSICS, 114, 1, pp. 21-33. Detail Karton, A., Schreiner, P. R., Martin, J. M. L. 2016, 'Heats of Formation of Platonic Hydrocarbon Cages by Means of High-Level Thermochemical Procedures', JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1, pp. 49-58. Detail Lin, C.R., Yu, L.J., Li, S., Karton, A. 2016, 'To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement', Chemical Physics Letters, 659, pp. 100-104. Detail Wan, W., Yu, L.J., Karton, A. 2016, 'Mechanistic insights into water-catalyzed formation of levoglucosenone from anhydrosugar intermediates by means of high-level theoretical procedures', Australian Journal of Chemistry, 69, 9, pp. 943-949. Detail Spackman, P.R., Jayatilaka, D., Karton, A. 2016, 'Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures', Journal of Chemical Physics, 145, 10, Detail Kaupp, M., Karton, A., Bischoff, F.A. 2016, '^-, a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods', Journal of Chemical Theory and Computation, 12, 8, pp. 3796-3806. Detail Kettner, M., Karton, A., Mckinley, A.J., Wild, D.A. 2015, 'The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics', Chemical Physics Letters, 621, pp. 193-198. Detail Karton, A., Goerigk, L. 2015, '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, 9, pp. 622-632. Detail Spackman, P.R., Karton, A. 2015, 'Estimating the CCSD basis-set limit energy from small basis sets: Basis-set extrapolations vs additivity schemes', AIP Advances, 5, 5, pp. 057148-1 - 057148-12. Detail Yu, L.J., Sarrami, F., Karton, A., Oreilly, R.J. 2015, 'An assessment of theoretical procedures for π -conjugation stabilisation energies in enones', Molecular Physics, 113, 11, pp. 1284-1296. Detail Yu, L.J., Sarrami, F., O'Reilly, R.J., Karton, A. 2015, 'Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles' heel for DFT and standard ab initio procedures', Chemical Physics, 458, pp. 1-8. Detail