Research output per year
Research output per year
Research output
- 15 Article
- 15 results
Search results
-
2017
Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase
Yu, L., Golden, E. A., Chen, N., Zhao, Y., Vrielink, A. & Karton, A., 1 Dec 2017, In: Scientific Reports. 7, 1, 13 p., 17265.Research output: Contribution to journal › Article › peer-review
Open Access16 Citations (Scopus) -
How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder
Karton, A., 5 Mar 2017, In: Journal of Computational Chemistry. 38, 6, p. 370-382 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile46 Citations (Web of Science)99 Downloads (Pure) -
Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic CCl bond dissociation
Kaliyeva, L., Zhumagali, S., Akhmetova, N., Karton, A. & O'Reilly, R. J., 15 Feb 2017, In: International Journal of Quantum Chemistry. 117, 4, e25319.Research output: Contribution to journal › Article › peer-review
Open AccessFile10 Citations (Scopus)286 Downloads (Pure) -
W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods
Karton, A., Sylvetsky, N. & Martin, J. M. L., 15 Sept 2017, In: Journal of Computational Chemistry. 38, 24, p. 2063-2075 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile154 Citations (Scopus)170 Downloads (Pure) -
2016
Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures
Spackman, P. R., Jayatilaka, D. & Karton, A., 14 Sept 2016, In: Journal of Chemical Physics. 145, 10, p. 104101-1 - 104101-10 104101.Research output: Contribution to journal › Article › peer-review
Open AccessFile61 Citations (Web of Science)442 Downloads (Pure) -
Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene a-phellandrene
Mackenzie-Rae, F. A., Karton, A. & Saunders, S. M., 26 Sept 2016, In: Physical Chemistry Chemical Physics. 18, 40, p. 27991-28002 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile13 Citations (Scopus)385 Downloads (Pure) -
Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties
Yu, L., Wan, W. & Karton, A., 30 Nov 2016, In: Chemical Physics. 480, p. 23-35 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Citations (Scopus)156 Downloads (Pure) -
Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules
Shi, M. W., Yu, L.-J., Thomas, S. P., Karton, A. & Spackman, M. A., Nov 2016, In: CrystEngComm. 18, 44, p. 8653-8663 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Web of Science)253 Downloads (Pure) -
How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes?
Karton, A., 1 Feb 2016, In: Chemical Physics Letters. 645, p. 118-122 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Citations (Scopus)234 Downloads (Pure) -
Individual particle morphology, coatings, and impurities of black carbon aerosols in Antarctic ice and tropical rainfall
Ellis, A., Edwards, R., Saunders, M., Chakrabarty, R. K., Subramanian, R., Timms, N. E., Van Riessen, A., Smith, A. M., Lambrinidis, D., Nunes, L. J., Vallelonga, P., Goodwin, I. D., Moy, A. D., Curran, M. A. J. & Van Ommen, T. D., 28 Nov 2016, In: Geophysical Research Letters. 43, 22, p. 11,875-11,883Research output: Contribution to journal › Article › peer-review
Open AccessFile7 Citations (Scopus)315 Downloads (Pure) -
Mechanistic insights into water-catalyzed formation of levoglucosenone from anhydrosugar intermediates by means of high-level theoretical procedures
Wan, W., Yu, L.-J. & Karton, A., 24 May 2016, In: Australian Journal of Chemistry. 69, 9, p. 943-949 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile16 Citations (Scopus)255 Downloads (Pure) -
Thermochemistry of icosahedral closo-dicarboranes: A composite ab initio quantum-chemical perspective
Sarrami , F., Yu, L.-J. & Karton, A., 28 Jul 2016, In: Canadian Journal of Chemistry. 94, 12, p. 1082-1089 8 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (Scopus)204 Downloads (Pure) -
To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement
Lin, C. R., Yu, L. J., Li, S. & Karton, A., 16 Aug 2016, In: Chemical Physics Letters. 659, p. 100-104 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile7 Citations (Web of Science)281 Downloads (Pure) -
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
Sylvetsky, N., Peterson, K. A., Karton, A. & Martin, J. M. L., 7 Jun 2016, In: Journal of Chemical Physics. 144, 21, p. 214101-1-214101-13 214101 .Research output: Contribution to journal › Article › peer-review
Open AccessFile100 Citations (Scopus)355 Downloads (Pure) -
α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives
Chan, B., Karton, A., Easton, C. J. & Radom, L., 12 Apr 2016, In: Journal of Chemical Theory and Computation. 12, 4, p. 1606-1613 8 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile15 Citations (Scopus)321 Downloads (Pure)