Peer-Reviewed Publications
224. A. Karton, K. P. Gregory, B. Chan. How Perfluorination Alters PAH Stability: Benchmarking DFT with CCSD(T) Isomerization Energies of Perfluorinated PAHs. Chemical Physics, 595, 112712 (2025). https://doi.org/10.1016/j.chemphys.2025.112712
223. A. Karton. Extensive DFT Benchmarking Using a Large Database of 3366 Total Atomization Energies at the CCSD(T)/CBS Level via W1-F12 Theory. Chemical Physics Letters, 868, 142030 (2025). https://doi.org/10.1016/j.cplett.2025.142030
222. A. Karton. Three Decades of Quantum Science: How Quantum Chemistry Transformed Thermochemical Database Generation for Benchmarking DFT and Machine Learning. Australian Journal of Chemistry, Beckwith Review, 78, tbd (2025). https://doi.org/10.1071/CH24130
221. S. Shekhar, K. Tripathi, A. Karton, S. Roy, R. Joshi, K. K. Pant. Influence of Ni on Carbon Nanotube Production with Fe-Based Catalysts. Chemical Communications, 61, 2063 (2025). https://doi.org/10.1039/d4cc05698a
220. A. Karton, M. T. de Oliveira. Good Practices in Database Generation for DFT Benchmarking. WIREs Computational Molecular Science, 15, e1737 (2025). http://dx.doi.org/10.1002/wcms.1737
219. M. Korb, G. Hosseini, M. B. Seyed; A. Karton, P. Low. Experimental and computational studies of steric factors in the isomerization of internal alkynes within the coordination environment of half-sandwich metal complexes. Chemistry - A European Journal, 31, e202403700 (2025). https://doi.org/10.1002/chem.202403700
218. A. Karton, M. Haasler, M. Kaupp. Post-CCSD(T) Thermochemistry of Chlorine Fluorides as a Challenging Test Case for Evaluating Density Functional Theory and Composite Ab Initio Methods. ChemPhysChem, 26, e202400750 (2025). https://doi.org/10.1002/cphc.202400750
217. A. Karton. Nondynamical correlation effects in multidimensional potential energy curves of prototypical hydrocarbons. Chemical Physics, 589, 112498 (2025). https://doi.org/10.1016/j.chemphys.2024.112498
216. L. Duong, N. Tam, A. Karton, M. T. Nguyen. Elongated Boron Clusters: Lengthening via Phosphorus Doping and Enhancing Stability through {P} by {CH} Substitution. Dalton Transactions, 53, 18528–18541 (2024). https://doi.org/10.1039/D4DT02251C
215. A. Karton, T. Foller, R. Joshi. Catalyzing Epoxy Oxygen Migration on the Basal Surface of Graphene Oxide using Strong Hydrogen-Bond Donors. Chemical Communications, 60, 7049–7052 (2024). https://doi.org/10.1039/D4CC01911C [2024 Pioneering Investigators]
214. B. Chan, A. Karton. The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules. ChemPhysChem, 25, e202400234 (2024). https://doi.org/10.1002/cphc.202400234
213. A. Karton. Big data benchmarking: how do DFT methods across the rungs of Jacob’s ladder perform for a dataset of 122k CCSD(T) total atomization energies? Physical Chemistry Chemical Physics, 26, 14594–14606 (2024). https://doi.org/10.1039/D4CP00387J [PCCP 25th Anniversary Issue and 2024 PCCP HOT Articles]
212. T. Lin, X. Ren, X. Wen, A. Karton, V. Quintano, R. Joshi. In-situ reduction of graphene oxide for electrochemical supercapacitor application. Carbon, 224, 119053, (2024). https://doi.org/10.1016/j.carbon.2024.119053
211. P. Sripaturad, N. Thamwattana, A. Karton, K. Stevens, D. Baowan. Adsorption of corannulene on graphene. Carbon Trends, 15, 100334 (2024). https://doi.org/10.1016/j.cartre.2024.100334
210. E. Semidalas, A. Karton, J. M. L. Martin. W4Λ: leveraging Λ coupled-cluster for accurate computational thermochemistry approaches. Journal of Physical Chemistry A, 128, 1715−1724 (2024). https://doi.org/10.1021/acs.jpca.3c08158 [Selected as ACS Editors’ Choice]
209. M. Arba, S. Wahyuli, S. T. Wahyudi, A. Karton, C. Wu. Computational study of binding of oseltamivir to neuraminidase mutants of influenza A virus. Journal of Applied Pharmaceutical Science, 14, 239–254 (2024). http://doi.org/10.7324/JAPS.2024.147448
208. M. Weh, A. A. Kroeger, O. Anhalt, A. Karton, F. Würthner. Mutual Induced Fit Transition Structure Stabilization of Corannulene’s Bowl-to-Bowl Inversion in a Perylene Bisimide Cyclophane. Chemical Science, 15, 609–617 (2024). https://doi.org/10.1039/D3SC05341E
207. N. Thamwattana, A. Karton, P. Sripaturad, K. Stevens, D. Baowan. Orientation of corannulenes inside carbon nanotubes. Advanced Theory and Simulations, 7, 2300554 (2023). https://doi.org/10.1002/adts.202300554
206. R. J. O’Reilly, A. Karton. The influence of substituents in governing the strength of the P–X bonds of substituted halophosphines R1R2P–X (X = F and Cl). Frontiers in Chemistry, 11, 1283418 (2023). https://doi.org/10.3389/fchem.2023.1283418
205. V. S. Thimmakondu, A. Karton. CCSD(T) Rotational Constants for Highly Challenging C5H2 Isomers—A Comparison between Theory and Experiment. Molecules, 28, 6537 (2023). https://doi.org/10.3390/molecules28186537
204. H. Li, E. Gurbuz, S. Haldar, T. Hussain, S. Wambua Makumi, T. Duan, S. H. M. Jafri, L. Daukiya, L. Simon, A. Karton, B. Sanyal, K. Leifer. Observation of defect density dependent elastic modulus of graphene. Applied Physics Letters, 123, 053102 (2023). https://doi.org/10.1063/5.0157104
203. P. Sripaturad, A. Karton, K. Stevens, N. Thamwattana, D. Baowan, B. J. Cox. Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential. Nanoscale Advances, 5, 4571–4578 (2023). https://doi.org/10.1039/D3NA00349C
202. S. V. A. M. Legendre, C. J. Sumby, A. Karton, B. W. Greatrex. The desymmetrization and kinetic resolution of endoperoxides using a bifunctional organocatalyst. Journal of Organic Chemistry, 88, 11444–11449 (2023). https://doi.org/10.1021/acs.joc.3c00278
201. A. Karton. Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods. Molecular Physics, e2241927 (2023). https://doi.org/10.1080/00268976.2023.2241927
200. R. J. O’Reilly, A. Karton. A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level. Molecules, 2023, 28, 5707 (2023). https://doi.org/10.3390/molecules28155707
199. A. Baroudi, K. Jaradat, A. Karton. 6-Endo-dig vs 5-exo-dig: Exploring radical cyclization preference with first-, second-, and third-row linkers using high-level quantum chemical methods. ChemPhysChem, 24, e202300426 (2023). https://doi.org/10.1002/cphc.202300426
198. A. Karton, B. W. Greatrex, R. J. O’Reilly. Intramolecular Transfer Hydrogenation Reactions With Relatively Low Activation Barriers: The Role of Proton-Coupled Hydride Transfers. Journal of Physical Chemistry A, 127, 5713–5722 (2023). https://doi.org/10.1021/acs.jpca.3c03166
197. R. J. O’Reilly, A. Karton. A High-Level Quantum Chemical Study of the Thermodynamics Associated with Chlorine Transfer between N-Chlorinated Nucleobases. Electronic Structure, 5, 024005 (2023). https://doi.org/10.1088/2516-1075/acd234
196. M. Arba, A. S. Ningsih, L. O. S. Bande, S. T. Wahyudi, A. Karton. Binding of Pimodivir to Polymerase Basic Protein 2 (PB2) mutants of Influenza A Virus Probed by Molecular Dynamics Simulations. Molecular Simulation, 49, 1031–1043 (2023). https://doi.org/10.1080/08927022.2023.2210690
195. A. Karton, B. Chan. PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbons. Chemical Physics Letters, 824, 140544 (2023). https://doi.org/10.1016/j.cplett.2023.140544
194. A. Karton. Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions. Comprehensive Computational Chemistry, 1st Edition, Eds: R. J. Boyd and M. Yanez, Vol. 1, pg. 47–68, Elsevier (2023), ISBN 9780128232569. https://doi.org/10.1016/B978-0-12-821978-2.00129-X
193. R. J. O’Reilly, A. Karton. Highly Accurate CCSD(T) Homolytic Al–H Bond Dissociation Enthalpies – Chemical Insights and Performance of Density Functional Theory. Australian Journal of Chemistry, 76, 837–846 (2023). https://doi.org/10.1071/CH23042
192. A. Karton. Thermochemistry of the smallest hyperbolic paraboloid hydrocarbon: A high-level quantum chemical perspective. C — Journal of Carbon Research, 9, 41 (2023). https://doi.org/10.3390/c9020041
191. B. Chan, A. Karton. Computational Insights into the Singlet–Triplet Energy Gaps, Ionization Energies, and Electron Affinities for a Diverse Set of 812 Small Fullerenes (C20–C50). Physical Chemistry Chemical Physics, 25, 10899–10906 (2023). https://doi.org/doi.org/10.1039/d3cp01357j
190. M. Weh, A. A. Kroeger, K. Shoyama, M. Grüne, A. Karton, F. Würthner. π−π Catalysis Made Asymmetric - Enantiomerization Catalysis Mediated by the Chiral π−System of a Perylene Bisimide Cyclophane. Angewandte Chemie International Edition, 62, e202301301 (2023). https://doi.org/doi.org/10.1002/anie.202301301
189. A. Karton. Graphene catalysis made easy. Comprehensive Computational Chemistry, 1st Edition, Eds: R. J. Boyd and M. Yanez, Vol. 2, pg. 580–593, Elsevier (2023), ISBN 9780128232569. https://doi.org/10.1016/B978-0-12-821978-2.00083-0
188. A. Karton. Planarization of negatively curved [7]circulene on a graphene monolayer. Chemical Physics, 569, 111853 (2023). https://doi.org/10.1016/j.chemphys.2023.111853
187. S. Garhwal, J. Panda, N. Fridman, A. Karton, G. de Ruiter. Formation of Distinct Iron Hydrides via Mechanistic Divergence in Directed C–H Bond Activation of Aryl Ketones, Esters and Amides. Chemical Communications, 59, 426-429 (2023). https://doi.org/10.1039/D2CC04394G
186. A. Karton. Tightening the screws: The importance of tight d functions in coupled-cluster calculations up to the CCSDT(Q) level. Journal of Physical Chemistry A, 126, 8544–8555 (2022). https://doi.org/10.1021/acs.jpca.2c06522
185. A. Karton. Quantum Mechanical Thermochemical Predictions 100 years after the Schrödinger Equation. Annual Reports in Computational Chemistry, Vol 18, pg. 123–166 (2022). https://doi.org/10.1016/bs.arcc.2022.09.003
184. G. Santra, E. Semidalas, N. Mehta, A. Karton, J. M. L. Martin. S66x8 Noncovalent Interactions Revisited: Composite Localized Coupled-Cluster Methods. Physical Chemistry Chemical Physics, 24, 25555–2570 (2022). https://doi.org/10.1039/D2CP03938A
183. A. Karton, B. Chan. Performance of Local G4(MP2) Composite Ab Initio Procedures for Fullerene Isomerization Energies. Computational and Theoretical Chemistry, 1217, 113874 (2022). https://doi.org/10.1016/j.comptc.2022.113874
182. A. Aghajamali, A. Karton. Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers. Journal of Applied Physics, 132, 064302 (2022). https://doi.org/10.1063/5.0100612
181. A. Karton. Fullerenes Pose a Strain on Hybrid Density Functional Theory. Journal of Physical Chemistry A, 126, 4709–4720 (2022). https://doi.org/10.1021/acs.jpca.2c02246
180. A. Karton. π–π Interactions between benzene and graphene by means of large-scale DFT-D4 calculations. Chemical Physics, 561, 111606 (2022). https://doi.org/10.1016/j.chemphys.2022.111606
179. B. Chan, A. Karton. Assessment of DLPNO-CCSD(T)-F12 and Its Use for the Formulation of the Low-Cost and Reliable L-W1X Composite Method. Journal of Computational Chemistry, 43, 1394–1402 (2022). http://doi.org/10.1002/jcc.26892
178. A. Karton, V. S. Thimmakondu. From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 Carbene. Journal of Physical Chemistry A, 126, 2561–2568 (2022). https://doi.org/10.1021/acs.jpca.2c01261
177. D. Jayatilaka, A. Karton. The duhka of DFT: a noble path to better functionals via a point electron approximation for the exchange-correlation hole. Australian Journal of Chemistry, 75, 888–892 (2022). https://doi.org/10.1071/CH21332
176. A. Aghajamali, A. Karton. Correlation between the energetic and thermal properties of C40 fullerene isomers: An accurate machine-learning force field study. Micro and Nano Engineering, 14, 100105 (2022). https://doi.org/10.1016/j.mne.2022.100105
175. A. A. Kroeger, A. Karton. Perylene bisimide cyclophanes as biaryl enantiomerization catalysts – Explorations into π–π catalysis and host–guest chirality transfer. Journal of Organic Chemistry, 87, 5485–5496 (2022). [Selected for Journal Front Cover] https://doi.org/10.1021/acs.joc.1c02719
174. A. Aghajamali, A. Karton. Superior performance of the machine-learning GAP force field for fullerene structures. Structural Chemistry, 33, 505–510 (2022). https://doi.org/10.1007/s11224-021-01864-1
173. A. A. Kroeger, A. Karton. Graphene-induced planarization of cyclooctatetraene derivatives. Journal of Computational Chemistry, 43, 96–105 (2022). [Selected for Journal Front Cover] https://doi.org/10.1002/jcc.26774
172. A. Karton. Shapeshifting radicals. Chemical Physics, 552, 111373 (2022). https://doi.org/10.1016/j.chemphys.2021.111373
171. R. Thenarukandiyil, E. Paenurk, A. Wong, N. Fridman, A. Karton, R. Carmieli, G. Ménard, R. Gershoni-Poranne, Graham de Ruiter. Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: a Combined Spectroscopic and Computational Study. Inorganic Chemistry, 60, 18296–18306 (2021). https://doi.org/10.1021/acs.inorgchem.1c02925
170. A. Karton. High-level thermochemistry for the octasulfur ring: A converged coupled cluster perspective for a challenging second-row system. Chemical Physics Impact, 3, 100047 (2021). https://doi.org/10.1016/j.chphi.2021.100047
169. S. Kozuch, A. Karton, S. Jalife, G. Merino. Nonclassical 21-homododecahedryl cation rearrangement Re-Revisited: Fluxionality by Quantum Mechanical Tunnelling. Chemical Communications, 57, 10735–10738 (2021). https://doi.org/10.1039/d1cc04036g
168. A. Aghajamali, A. Karton. Comparative study of carbon force fields for the simulation of carbon onions. Australian Journal of Chemistry, 74, 709–714 (2021). https://doi.org/10.1071/CH21172
167. A. Karton, B. Chan. Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective. Journal of Chemical & Engineering Data, 9, 3453–3462 (2021). https://doi.org/10.1021/acs.jced.1c00256
166. B. Chan, A. Karton. Polycyclic Aromatic Hydrocarbons: From Small Molecules Through Nano-Sized Species Towards Bulk Graphene. Physical Chemistry Chemical Physics, 23, 17713–17723 (2021). https://doi.org/10.1039/d1cp01659h
165. A. Aghajamali, A. Karton. Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes? Chemical Physics Letters, 779, 138853 (2021). [Selected as Editor’s Choice] [Selected for Journal Front Cover] https://doi.org/10.1016/j.cplett.2021.138853
164. A. A. Kroeger, A. Karton. Perylene bisimide cyclophanes as receptors for planar transition structures – Catalysis of stereoinversions by shape-complementarity and noncovalent π–π interactions. Organic Chemistry Frontiers, 8, 4408–4418 (2021). [Selected for the themed collection: Macrocycle-based Supramolecular Elements] https://doi.org/10.1039/D1QO00755F
163. A. Karton, P. R. Spackman. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures. Journal of Computational Chemistry, 42, 1590–1601 (2021). https://doi.org/10.1002/jcc.26698
162. S. Kozuch, T. Schleif, A. Karton. Quantum Mechanical Tunnelling: the Missing Term to Achieve sub-kJ mol-1 Barrier Heights. Physical Chemistry Chemical Physics, 23, 10888–10898 (2021). https://doi.org/10.1039/D1CP01275D
161. A. Baroudi, A. Karton. Mechanistic insights into the autocatalyzed rearrangement of 2-bromooxazolines to 2-bromoisocyanates by means of high-level quantum chemical methods. Journal of Physical Organic Chemistry, e4214 (2021). https://doi.org/10.1002/poc.4214
160. Z. Liu, T. Hussain, A. Karton, S. Er. Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization. Applied Surface Science, 556, 149709 (2021). https://doi.org/10.1016/j.apsusc.2021.149709
159. A. Karton, J. M. L. Martin. Prototypical π-π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods. Journal of Chemical Physics, 154, 124117 (2021). https://doi.org/10.1063/5.0043046
158. A. A. Kroeger, A. Karton. π-π Catalysis in carbon flatland – Flipping [8]Annulene on graphene. Chemistry - A European Journal, 27, 3420–3426 (2021). https://doi.org/10.1002/chem.202004045
157. S. Garhwal, A. A. Kroeger, R. Thenarukandiyil, N. Fridman, A. Karton, G. de Ruiter. Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration. Inorganic Chemistry, 60, 494–504 (2021). https://doi.org/10.1021/acs.inorgchem.0c03451
156. S. L. Waite, A. Karton, B. Chan, A. J. Page. Thermochemical Stabilities of Giant Fullerenes using Density Functional Tight Binding Theory with Isodesmic-Type Reactions. Journal of Computational Chemistry, 42, 222–230 (2021). https://doi.org/10.1002/jcc.26449
155. A. Karton. Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules? Chemical Physics, 540, 111013 (2021). https://doi.org/10.1016/j.chemphys.2020.111013
154. P. Panigrahi, K. Alhameedi, A. Karton, R. Ahuja, T. Hussain. Improved Metal Storage Properties of Functionalized Carbon Nitride (C4N) Monolayers: Efficient Anodes Material for Divalent Batteries. Surfaces and Interfaces, 21, 100758 (2021). https://doi.org/10.1016/j.surfin.2020.100758
153. A. Ngoipala, T. Kaewmaraya, T. Hussain, A. Karton. Scavenging Properties of Yttrium Nitride Monolayer Towards Toxic Sulfur Gases. Applied Surface Science, 537, 147711 (2021). https://doi.org/10.1016/j.apsusc.2020.147711
152. T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, W. Jarernboon, D. Singh, R. Ahuja, A. Karton, T. Hussain. Novel Green Phosphorene as a Superior Chemical Gas Sensing Material. Journal of Hazardous Materials, 401, 123340 (2021). https://doi.org/10.1016/j.jhazmat.2020.123340
151. A. Karton. Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab inito methods. Chemical Physics Letters, 759, 138018 (2020). https://doi.org/10.1016/j.cplett.2020.138018
150. A. Karton. Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions. Journal of Physical Chemistry A, 124, 6977–6985 (2020). [Selected for Journal Front Cover] https://doi.org/10.1021/acs.jpca.0c05386
149. M. Thomas, I. Suarez-Martinez, L.-J. Yu, A. Karton, G. Chandler, M. Robinson, I. Cherchneff, D. Talbi, D. Spagnoli. Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures. Physical Chemistry Chemical Physics, 22, 21005-21014 (2020). [Selected for Journal inside Front Cover] https://doi.org/10.1039/D0CP02622K
148. A. Karton. Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies. Journal of Chemical Physics, 153, 024102 (2020). https://doi.org/10.1063/5.0011674
147. A. A. Kroeger, J. F. Hooper, A. Karton. Pristine graphene as a racemization catalyst for axially chiral BINOL. ChemPhysChem, 21, 1675–1681 (2020). [Selected as Hot Paper] https://doi.org/10.1002/cphc.202000426
146. S. J. Tonkin, C. T. Gibson, J. A. Campbell, D. A. Lewis, A. Karton, T. Hasell, J. M. Chalker. Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization. Chemical Science, 11, 5537–5546 (2020). [Highlighted on the National Computational Infrastructure Website] https://doi.org/10.1039/D0SC00855A
145. A. Savateev, N. V. Tarakina, V. Strauss, T. Hussain, K. ten Brummelhuis, J. M. S. Vadillo, Y. Markushyna, S. Mazzanti, A. P. Tyutyunnik, R. Walczak, M. Oschatz, D. Guldi, A. Karton, M. Antonietti. Potassium Poly(Heptazine Imide) – Metal-free Solid State Triplet Sensitizer in Cascade Energy Transfer and [3+2]-cycloadditions. Angewandte Chemie International Edition, 59, 15061–15068 (2020). [Selected as Hot Paper] [Highlighted on Nature Research Chemistry Community] https://doi.org/10.1002/ange.202004747
144. N. A. Lundquist, A. D. Tikoalu, M. J. H. Worthington, R. Shapter, S. J. Tonkin, F. Stojcevski, M. Mann, C. T. Gibson, J. R. Gascooke, A. Karton, L. C. Henderson, L. J. Esdaile, J. M. Chalker. Reactive compression molding post-inverse vulcanization: A method to assemble, recycle, and repurpose sulfur polymers and composites. Chemistry - A European Journal, 26, 10035–10044 (2020). https://doi.org/10.1002/chem.202001841
143. T. Hussain, E. Olsson, K. Alhameedi, Q. Cai, A. Karton. Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li‑, Na‑, K‑, Mg‑, and Ca-Ion Batteries. Journal of Physical Chemistry C, 124, 9734–9745 (2020). https://dx.doi.org/10.1021/acs.jpcc.0c01216
142. C. Lakmuang, A. A. Kroeger, A. Karton. Criegee intermediate decomposition pathways for the formation of o-toluic acid and 2-methylphenylformate. Chemical Physics Letters, 748, 137399 (2020). https://doi.org/10.1016/j.cplett.2020.137399
141. E. Olsson, T. Hussain, A. Karton, Q. Cai. The adsorption and migration behaviour of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene. Carbon, 163, 276–287 (2020). https://doi.org/10.1016/j.carbon.2020.03.028
140. H. Li, R. Papadakis, T. Hussain, A. Karton, J. Liu. Moiré patterns arising from bilayer graphone/graphene superlattice. Nano Research, 13, 1060–1064 (2020). https://doi.org/10.1007/s12274-020-2744-6
139. T. Hussain, M. Sajjad, D. Singh, H. Bae, H. Lee, J. A. Larsson, R. Ahuja, A. Karton. Sensing of Volatile Organic Compounds on Two-Dimensional Nitrogenated Holey Graphene, Graphdiyne, and Their Heterostructure. Carbon, 163 213–223 (2020). https://doi.org/10.1016/j.carbon.2020.02.078
138. P. Panigrahia, A. Kumar, A. Karton, R. Ahuja, T. Hussain. 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 (2020). https://doi.org/10.1016/j.ijhydene.2019.11.184
137. N. Job, A. Karton, K. Thirumoorthy, A. Cooksy, V. S. Thimmakondu. Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory. Journal of Physical Chemistry A, 124, 987–1002 (2020). https://doi.org/10.1021/acs.jpca.9b11742
136. L.-J. Yu, S. G. Dale, B. Chan, A. Karton. Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds. Chemical Physics, 531, 110676 (2020). https://doi.org/10.1016/j.chemphys.2019.110676
135. C. D. Smith, A. Karton. Kinetics and thermodynamics of reactions involving Criegee intermediates: An assessment of DFT and ab initio methods through comparison with CCSDT(Q)/CBS data. Journal of Computational Chemistry, 41, 328–339 (2020). https://doi.org/10.1002/jcc.26106
134. C. Hee, D. Ho, A. Karton, G. Nealon, J. Kretzmann, M. Norret, S. Iyer. Macromolecular approach for targeted radioimmunotherapy in Non-Hodgkin’s Lymphoma. Chemical Communications, 55, 14506–14509 (2019). https://doi.org/10.1039/C9CC06603A
133. A. Karton. Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference molecule. Chemical Physics Letters, 737, 136810 (2019). [Selected as Editor’s Choice] https://doi.org/10.1016/j.cplett.2019.136810
132. P. Panigrahi, T. Hussain, A. Karton, R. Ahuja. Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. ACS Sensors, 4, 2646–2653 (2019). https://doi.org/10.1021/acssensors.9b01044
131. A. A. Kroeger, A. Karton. Catalysis by pure graphene – From supporting actor to protagonist through shape complementarity. Journal of Organic Chemistry, 84, 11343–11347 (2019). https://doi.org/10.1021/acs.joc.9b01909
130. H. Vovusha, T. Hussain, M. Sajjad, H. Lee, A. Karton, R. Ahuja, U. Schwingenschlögl. Sensitivity Enhancement of Stanene Towards Toxic SO2 and H2S. Applied Surface Science, 495, 143622 (2019). https://doi.org/10.1016/j.apsusc.2019.143622
129. A. Karton. Highly accurate CCSDT(Q)/CBS reaction barrier heights for a diverse set of transition structures: Basis set convergence and cost-effective approaches for estimating post-CCSD(T) contributions. Journal of Physical Chemistry A, 123, 6720–6732 (2019). [Leo Radom festschrift] https://doi.org/10.1021/acs.jpca.9b04611
128. V. S. Thimmakondu, I. Ulusoy, A. K. Wilson, A. Karton. Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory. Journal of Physical Chemistry A, 123, 6618–6627 (2019). https://doi.org/10.1021/acs.jpca.9b06036
127. B. Chan, A. Karton, K. Raghavachari. 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, 15, 4478–4484 (2019). https://doi.org/10.1021/acs.jctc.9b00449
126. A. Karton. Thermochemistry of guanine tautomers re-examined by means of high-level CCSD(T) composite ab inito methods. Australian Journal of Chemistry, 72, 607-613 (2019). https://doi.org/10.1071/CH19276
125. T. Nguyen, D. Talbi, E. Congiu, S. Baouche, A. Karton, J.-C. Loison, F. Dulieu. Experimental and theoretical study of the chemical network of the hydrogenation of NO on interstellar dust grains. ACS Earth and Space Chemistry, 3, 1196–1207 (2019). https://doi.org/10.1021/acsearthspacechem.9b00063
124. K. Alhameedi, T. Hussain, D. Jayatilaka, A. Karton. Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions. Carbon, 152, 344–353 (2019). https://doi.org/10.1016/j.carbon.2019.05.080
123. S. P. Thomas, A. Grosjean, G. R. Flematti, A. Karton, A. N. Sobolev, A. J. Edwards, R. O. Piltz, B. B. Iversen, G. A. Koutsantonis, M. A. Spackman. Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism. Angewandte Chemie International Edition, 58, 10255–10259 (2019). https://doi.org/10.1002/ange.201905085
122. A. A. Kroeger, A. Karton. Thermochemistry of phosphorus sulfide cages: An extreme challenge for high-level ab initio methods. Structural Chemistry, 30, 1665–1675 (2019). https://doi.org/10.1007/s11224-019-01352-7
121. S. Sun, T. Hussain, W. Zhang, A. Karton. Blue Phosphorene Monolayers as Potential Nano Sensors for Volatile Organic Compounds Under Point Defects. Applied Surface Science, 486, 52–57 (2019). https://doi.org/10.1016/j.apsusc.2019.04.223
120. W. Chen, A. Karton, T. Hussain, S. Javaid, F. Wang, Y. Pang, G. Jia. Shape and Phase Control of Colloidal ZnSe Nanocrystals by Tailoring Se Precursor Activity. CrystEngComm, 21, 2955–2961 (2019). https://doi.org/10.1039/C9CE00078J
119. T. Hussain, B. Mortazavi, H. Bae, T. Rabczuk, H. Lee, A. Karton. Enhancement in Hydrogen Storage Capacities of Light Metal Functionalized Boron–Graphdiyne Nanosheets. Carbon, 147, 199–205 (2019). https://doi.org/10.1016/j.carbon.2019.02.085
118. L. Carroll, A. Karton, L. Radom, M. J. Davies, D. I. Pattison. Carnosine and carcinine derivatives rapidly react with hypochlorous acid to form chloramines and dichloramines. Chemical Research in Toxicology, 32, 513–525 (2019). https://doi.org/10.1021/acs.chemrestox.8b00363
117. J. Liu, L.-J. Yu, G. Yue, N. Wang, Z. Cui, L. Hou, J. Li, Q. Li, A. Karton, Q. Cheng, L. Jiang, Y. Zhao. Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control. Advanced Functional Materials, 29, 1808501 (2019). https://doi.org/10.1002/adfm.201808501
116. L. Wylie, K. Oyaizu, A. Karton, M. Yoshizawa-Fujita, E. Izgorodina. Towards Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective. ACS Sustainable Chemistry & Engineering, 7, 5367–5375 (2019). [Selected for Acs. Sustain. Chem. Eng. Virtual Special Issue on Advanced Reaction Media] [Selected for Journal Cover] https://doi.org/10.1021/acssuschemeng.8b06393
115. K. Alhameedi, A. Karton, D. Jayatilaka, T. Hussain. Metal functionalized inorganic nano-sheets as promising materials for clean energy storage. Applied Surface Science, 471, 887–892 (2019). https://doi.org/10.1016/j.apsusc.2018.12.036
114. A. Karton, S. L. Waite, A. J. Page. Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob’s Ladder. Journal of Physical Chemistry A, 123, 257–266 (2019). https://doi.org/10.1021/acs.jpca.8b10240
113. J. Hu, F. Sarrami, H. Li, G. Zhang, K. A. Stubbs, E. Lacey, S. G. Stewart, A. Karton, A. M. Piggott, Y.-H. Chooi. Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system. Chemical Science, 10, 1457–1465 (2019). https://doi.org/10.1039/c8sc02870b
112. O. Faye, T. Hussain, A. Karton, J. Szpunar. Tailoring the capability of carbon nitride (C3N) nanosheets towards hydrogen storage upon light transition metal decoration. Nanotechnology, 30, 075404 (2019). https://doi.org/10.1088/1361-6528/aaf3ed
111. A. Baroudi, A. Karton. Deciphering the exceptional selectivity of semipinacol rearrangements in cis-fused β-lactam diols using high-level quantum chemical methods. Organic Chemistry Frontiers, 6, 725–731 (2019). https://doi.org/10.1039/C8QO01092G
110. T. Hussain, D. Singh, S. K. Gupta, A. Karton, R. Ahuja. Efficient and Selective Sensing of Nitrogen Containing Gases By Si2BN Nanosheets Under Pristine and Pre-oxidized Conditions. Applied Surface Science, 469, 775–780 (2019). https://doi.org/10.1016/j.apsusc.2018.11.020
109. A. A. Kroeger, A. Karton. A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. Journal of Computational Chemistry, 40, 630–637 (2019). https://doi.org/10.1002/jcc.25595
108. K. Thirumoorthy, A. Karton, V. S. Thimmakondu. From high-energy C7H2 isomers with a planar tetracoordinate carbon atom to an experimentally known carbene. Journal of Physical Chemistry A, 122, 9054–9064 (2018). https://dx.doi.org/10.1021/acs.jpca.8b08809
107. T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, A. Karton, T. Hussain. Drastic Improvement in Gas Sensing Characteristics of Phosphorene Nanosheets Under Vacancy Defects and Elemental Functionalization. Journal of Physical Chemistry C, 122, 35, 20186–20193 (2018). https://doi.org/10.1021/acs.jpcc.8b06803
106. F. Sarrami, A. A. Kroeger, A. Karton. 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 (2018). https://doi.org/10.1016/j.cplett.2018.07.036
105. M. Fugel, M. F. Hesse, R. Pal, J. Beckmann, D. Jayatilaka, P. Luger, W. Morgenroth, A. Karton, G. S. Chandler, P. Bultinck, M. J. Turner, S. Grabowsky. Tuning the basicity of siloxane systems – An investigation based on real space and natural bond orbital indicators. Chemistry - A European Journal, 24, 6248–6261 (2018). http://dx.doi.org/10.1002/chem.201802197
104. K. Alhameedi, B. Bohman, A. Karton, D. Jayatilaka, S. P. Thomas. Bond orders for intermolecular interactions in crystals: Charge transfer, ionicity and the conservation of bond order. IUCrJ, 5, 635–646 (2018). https://doi.org/10.1107/S2052252518010758
103. T. Hussain, H. Vovusha, T. Kaewmaraya, A. Karton, V. Amornkitbamrung, R. Ahuja. Graphitic carbon nitride nanosheets functionalized with selected transition metal dopants: An efficient way to store CO2. Nanotechnology, 29, 415502 (2018). https://doi.org/10.1088/1361-6528/aad2ed
102. A. Karton, L. K. McKemmish. Can popular DFT approximations and truncated coupled cluster theory describe the potential energy surface of the beryllium dimer? Australian Journal of Chemistry, 71, 804–810 (2018). https://doi.org/10.1071/CH18269
101. A. Karton. Post-CCSD(T) contributions to total atomization energies in multireference systems. Journal of Chemical Physics, 149, 034102 (2018). https://doi.org/10.1063/1.5036795
100. S. Klawohn, M. Kaupp, A. Karton. MVO-10. A gas-phase oxide benchmark for localization/delocalization in mixed-valence systems. Journal of Chemical Theory and Computation, 14, 3512–3523 (2018). http://dx.doi.org/10.1021/acs.jctc.8b00289
99. A. Karton, V. S. Thimmakondu. 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 (2018). https://doi.org/10.1016/j.cplett.2018.05.062
98. S. Moradi, M. Taran, P. Mohajeri, K. Sadrjavadi, F. Sarrami, A. Karton, M. Shahlaei. 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 (2018). https://doi.org/10.1016/j.molliq.2018.04.089
97. V. S. Thimmakondu, A. Karton. The quest for the carbene bent-pentadiynylidene isomer of C5H2. Chemical Physics, 515, 411–417 (2018). https://doi.org/10.1016/j.chemphys.2018.04.023
96. S. L. Waite, B. Chan, A. Karton, A. J. Page. Accurate thermochemical and kinetic stabilities of C84 isomers. Journal of Physical Chemistry A, 122, 4768–4777 (2018). https://dx.doi.org/10.1021/acs.jpca.8b02404
95. A. Salehabadi, F. Sarrami, M. Salavati-Niasari, T. Gholami, D. Spagnoli, A. Karton. 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 (2018). https://doi.org/10.1016/j.jallcom.2018.02.117
94. B. Bohman, A. Karton, G. R Flematti, A. Scaffidi, R. Peakall. Structure-Activity Studies of Semiochemicals from the Spider Orchid Caladenia plicata for Sexual Deception. Journal of Chemical Ecology, 44, 436–443 (2018). https://doi.org/10.1007/s10886-018-0946-0
93. F. Sarrami, F. A. Mackenzie-Rae, A. Karton. A computational investigation of the sulphuric acid-catalysed 1,4-hydrogen transfer in higher Criegee intermediates. International Journal of Quantum Chemistry, 118, e25599 (2018). https://dx.doi.org/10.1002/qua.25599
92. K. Alhameedi, B. Bohman, A. Karton, D. Jayatilaka. A Roby-Gould bond index method in structure elucidation by mass spectrometry. International Journal of Quantum Chemistry, 118, e25603 (2018). https://dx.doi.org/10.1002/qua.25603
91. A. Karton, M. Brunner, M. J. Howard, G. G. Warr, R. Atkin. The high performance of choline arginate for biomass pretreatment is due to remarkably strong hydrogen bonding by the anion. ACS Sustainable Chemistry & Engineering, 6, 4115–4121 (2018). https://dx.doi.org/10.1021/acssuschemeng.7b04489
90. M. K. Kesharwani, A. Karton, N. Sylvetsky, J. M.L. Martin. The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit. Australian Journal of Chemistry, 71, 238–248 (2018). https://doi.org/10.1071/CH17588
89. P. R. Spackman, B. Bohman, A. Karton, D. Jayatilaka. Assessment of the Quantum Chemical Electron Impact Mass Spectrum (QCEIMS) prediction method against experimental data. International Journal of Quantum Chemistry, 118, e25460 (2018). http://dx.doi.org/10.1002/qua.25460
88. A. A. Kroeger, A. Karton. A computational investigation of the uncatalysed and water-catalysed acyl rearrangements in ingenol esters. Australian Journal of Chemistry, 71, 212–221 (2018). https://doi.org/10.1071/CH17501
87. J. Liu, N. Wang, L.-J. Yu, A. Karton, W. Li, W. Zhang, F. Guo, L. Hou, Q. Cheng, L. Jiang, D. A. Weitz, Y. Zhao. Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation. Nature Communications, 8, 2011 (2017). https://doi.org/10.1038/s41467-017-02198-5
86. L.-J. Yu, E. Golden, N. Chen, Y. Zhao, A. Vrielink, A. Karton. Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase. Scientific Reports, 7, 17265 (2017). https://doi.org/10.1038/s41598-017-17503-x
85. F. Sarrami, L.-J. Yu, A. Karton. Computational design of carnosine-based HOBr antioxidants. Journal of Computer-Aided Molecular Design, 31, 905–913 (2017). http://dx.doi.org/10.1007/s10822-017-0060-3
84. A. Salehabadi, M. Salavati-Niasari, F. Sarrami, A. Karton. Sol-gel auto-combustion synthesis and physicochemical properties of BaAl2O4 nanoparticles; Electrochemical hydrogen storage performance and density functional theory. Renewable Energy, 114B, 1419–1426 (2017). https://doi.org/10.1016/j.renene.2017.07.119
83. V. S. Thimmakondu, A. Karton. Energetic and spectroscopic properties of the low-lying C7H2 isomers: A high-level ab initio perspective. Physical Chemistry Chemical Physics, 19, 17685–17697 (2017). [Selected for the 2017 HOT PCCP Articles Collection] https://doi.org/10.1039/C7CP02848B
82. B. S. D. R. Vamhindi, A. Karton. Can dispersion-corrected DFT adequately describe binding energies in strongly interacting C6X6•••C2Xn π–π complexes? Chemical Physics, 493, 12–19 (2017). https://doi.org/10.1016/j.chemphys.2017.05.020
81. A. Karton, N. Sylvetsky, J. M. L. Martin. W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking electronic structure methods. Journal of Computational Chemistry, 38, 2063–2075 (2017). http://dx.doi.org/10.1002/jcc.24854
80. F. Sarrami, L.-J. Yu, W. Wan, A. Karton. Sulphuric acid-catalysed formation of hemiacetal from glyoxal and ethanol. Chemical Physics Letters, 675, 27–34 (2017). [Selected as Editor’s Choice] http://dx.doi.org/10.1016/j.cplett.2017.02.084
79. E. Golden, L.-J. Yu, F. Meilleur, M. P. Blakeley, A. P. Duff, A. Karton, A. Vrielink. An extended N–H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase. Scientific Reports, 7, 40517 (2017). http://dx.doi.org/10.1038/srep40517
78. Y. G. Zhu, Q. Liu, Y. Rong, H. Chen, J. Yang, C. Jia, L.-J. Yu, A. Karton, Y. Ren, X. Xu, S. Adams, Q. Wang. Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries. Nature Communications, 8, 14308 (2017). http://dx.doi.org/10.1038/ncomms14308
77. A. Karton. How reliable is DFT in predicting the relative energies of polycyclic aromatic hydrocarbon isomers? Comparison of functionals from different rungs of Jacob’s Ladder. Journal of Computational Chemistry, 38, 370–382 (2017). [Selected for Journal Cover] http://dx.doi.org/10.1002/jcc.24669
76. L. Kaliyeva, N. Akhmetova, S. Zhumagali, A. Karton, R. J. O’Reilly. 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 (2017). http://dx.doi.org/10.1002/qua.25319
75. M. W. Shi, L.-J. Yu, S. P. Thomas, A. Karton, M. A. Spackman. Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules. CrystEngComm, 18, 8653–8663 (2016). http://dx.doi.org/10.1039/C6CE02039A
74. B. Chan, A. Karton, K. Raghavachari, L. Radom. RestrictedOpenShell G4(MP2)Type Procedures. Journal of Physical Chemistry A, 120, 9299–9304 (2016). http://dx.doi.org/10.1021/acs.jpca.6b09361
73. L.-J. Yu, W. Wan, A. Karton. Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties. Chemical Physics, 480, 23–35 (2016). http://dx.doi.org/10.1016/j.chemphys.2016.10.009
72. F. A. Mackenzie-Rae, A. Karton, S. M. Saunders. Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene. Physical Chemistry Chemical Physics, 18, 27991–28002 (2016). http://dx.doi.org/10.1039/C6CP04695A
71. P. R. Spackman, D. Jayatilaka, A. Karton. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures. Journal of Chemical Physics, 145, 104101 (2016). http://dx.doi.org/10.1063/1.4962168
70. M. Kaupp, A. Karton, F. A. Bischoff. [Al2O4]–, a benchmark gas-phase class II mixed-valence radical anion for the evaluation of quantum-chemical methods. Journal of Chemical Theory and Computation, 12, 3796–3806 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00594
69. F. Sarrami, L.-J. Yu, A. Karton. Thermochemistry of icosahedral closo-dicarboranes: A composite ab initio quantum-chemical perspective. Canadian Journal of Chemistry, 94, 1082–1089 (2016). http://dx.doi.org/10.1139/cjc-2016-0272
68. C. R. Lin, L.-J. Yu, S. Li, A. Karton. To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement. Chemical Physics Letters, 659, 100–104 (2016). http://dx.doi.org/10.1016/j.cplett.2016.07.018
67. N. Sylvetsky, K. A. Peterson, A. Karton, J. M. L. Martin. Toward a W4-F12 theory: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? Journal of Chemical Physics, 144, 214101 (2016). http://dx.doi.org/10.1063/1.4952410
66. W. Wan, L.-J. Yu, A. Karton. Mechanistic insights into water-catalysed formation of levoglucosenone from anhydrosugar intermediates by means of high-level theoretical procedures. Australian Journal of Chemistry, 69, 943–949 (2016). http://dx.doi.org/10.1071/CH16206
65. B. Chan, A. Karton, C. J. Easton, L. Radom. -Hydrogen abstraction by •OH and •SH radicals from amino acids and their peptide derivatives. Journal of Chemical Theory and Computation, 12, 1606–1613 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00007
64. A. Karton. A computational chemist’s guide to accurate thermochemistry for organic molecules. Wiley Interdisciplinary Reviews. Computational Molecular Science, 6, 292–310 (2016). [Selected for Journal Cover] [ISI Highly Cited Paper] http://dx.doi.org/10.1002/wcms.1249
63. A. Karton. How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes? Chemical Physics Letters, 645, 118–122 (2016). http://dx.doi.org/10.1016/j.cplett.2015.12.048
62. M. K. Kesharwani, A. Karton, J. M. L. Martin. 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, 444–454 (2016). http://dx.doi.org/10.1021/acs.jctc.5b01066
61. B. Bohman, A. Karton, R. C. M. Dixon, R. A. Barrow, R. Peakall. Parapheromones for thynnine wasps. Journal of Chemical Ecology, 42, 17–23 (2016). http://dx.doi.org/10.1007/s10886-015-0660-0
60. W. Wan, A. Karton. 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 (2016). http://dx.doi.org/10.1016/j.cplett.2015.11.009
59. R. J. O’Reilly, A. Karton. Homolytic N–Br Bond Dissociation Energies: A High-Level Quantum Chemical Investigation. International Journal of Quantum Chemistry, 116, 52–60 (2016). [Selected for Journal Cover] http://dx.doi.org/10.1002/qua.25024
58. A. Karton, P. R. Schreiner, J. M. L. Martin. Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry, 37, 49–58 (2016). http://dx.doi.org/10.1002/jcc.23963
57. L.-J. Yu, F. Sarrami, R. J. O’Reilly, A. Karton. Can DFT methods describe all aspects of the potential energy surface of cycloreversion reactions? Molecular Physics, 114, 21–33 (2016). http://dx.doi.org/10.1080/00268976.2015.1081418
56. L.-J. Yu, F. Sarrami, R. J. O’Reilly, A. Karton. Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures. Chemical Physics, 458, 1–8 (2015). http://dx.doi.org/10.1016/j.chemphys.2015.07.005
55. P. R. Spackman, A. Karton. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes. AIP Advances, 5, 057148 (2015). http://dx.doi.org/10.1063/1.4921697
54. A. Karton, L. Goerigk. 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 (2015). [Selected for Journal Cover] http://dx.doi.org/10.1002/jcc.23837
53. L.-J. Yu, F. Sarrami, A. Karton, R. J. O’Reilly. An assessment of theoretical procedures for π-conjugation stabilization energies in enones. Molecular Physics, 113, 1284–1296 (2015). http://dx.doi.org/10.1080/00268976.2014.986238
52. M. Kettner, A. Karton, A. J. McKinley, D. A. Wild. The CH3CHOO ‘Criegee intermediate’ and its anion: isomers, infrared spectra, and W3-F12 energetics. Chemical Physics Letters, 621, 193–198 (2015). https://dx.doi.org/10.1016/j.cplett.2014.12.037
51. E. Golden, A. Karton, A. Vrielink. High Resolution Structures of Cholesterol Oxidase in the Reduced State Provide Insights into Redox Stabilization. Acta Crystallographica Section D, D70, 3155–3166 (2014). http://dx.doi.org/10.1107/s139900471402286x
50. A. Karton. Inversion and rotation processes involving non-planar aromatic compounds catalyzed by extended polycyclic aromatic hydrocarbons. Chemical Physics Letters, 614, 156–161 (2014). http://dx.doi.org/10.1016/j.cplett.2014.09.032
49. L.-J. Yu, A. Karton. Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes. Chemical Physics, 441, 166–177 (2014). [Selected for Journal Cover] http://dx.doi.org/10.1016/j.chemphys.2014.07.015
48. A. Karton, D. Talbi. Pinning the most stable HxCyOz isomers in space by means of high-level theoretical procedures. Chemical Physics, 436-7, 22–28 (2014). http://dx.doi.org/10.1016/j.chemphys.2014.03.010
47. A. Karton, L.-J. Yu, M. K. Kesharwani, J. M. L. Martin. Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories. Theoretical Chemistry Accounts, 133, 1483 (2014). http://dx.doi.org/10.1007/s00214-014-1483-8
46. P. Ghesquière, D. Talbi, A. Karton. The reaction of the benzene cation with acetylenes for the growth of PAHs in the interstellar medium. Chemical Physics Letters, 595-6, 13–19 (2014). http://dx.doi.org/10.1016/j.cplett.2014.01.040
45. A. Karton. Inorganic acid-catalyzed tautomerization of vinyl alcohol to acetaldehyde. Chemical Physics Letters, 592, 330–333 (2014). [Selected as Editor’s Choice] http://dx.doi.org/10.1016/j.cplett.2013.12.062
44. A. Karton, M. Kettner, D. A. Wild. 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 (2013). http://dx.doi.org/10.1016/j.cplett.2013.08.075
43. L. Goerigk‡, A. Karton‡, J. M. L. Martin, L. Radom. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics (Communication), 15, 7028–7031 (2013). [‡Equal contributors] [Selected for Journal Cover] http://dx.doi.org/10.1039/c3cp00057e
42. U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin. The melatonin conformer space: benchmark and assessment of wavefunction and DFT methods for a paradigmatic biological and pharmacological molecule. Journal of Physical Chemistry A, 117, 2269–2277 (2013). http://dx.doi.org/10.1021/jp312644t
41. A. Karton, B. Chan, K. Raghavachari, L. Radom. Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. Journal of Physical Chemistry A, 117, 1834–1842 (2013). [Selected for Journal Cover] http://dx.doi.org/10.1021/jp312585r
40. R. J. O’Reilly, A. Karton, L. Radom. Effect of substituents on the preferred modes of one-electron reductive cleavage of N–Cl and N–Br bonds. Journal of Physical Chemistry A, 117, 460–472 (2013). http://dx.doi.org/10.1021/jp310048f
39. U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin. A simple DFT-based diagnostic for nondynamical correlation. Theoretical Chemistry Accounts, 132, 1291 (2013). http://link.springer.com/article/10.1007/s00214-012-1291-y
38. A. Karton, R. J. O’Reilly, D. I. Pattison, M. J. Davies, L. Radom. Computational design of effective, bio-inspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts. Journal of the American Chemical Society, 134, 19240–19245 (2012). [Featured in Nature Chemistry] http://dx.doi.org/10.1021/ja309273n
37. B. Chan, A. Karton, K. Raghavachari, L. Radom. 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 (2012). http://dx.doi.org/10.1021/ct300495m
36. A. Karton, R. J. O’Reilly, B. Chan, L. Radom. 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 (2012). http://dx.doi.org/10.1021/ct3004723
35. A. Karton, J. M. L. Martin. Comment on: “Revised electron affinity of SF6 from kinetic data” [J. Chem. Phys. 136, 121102 (2012)]. Journal of Chemical Physics 136, 197101, pp 1–2 (2012). http://dx.doi.org/10.1063/1.4719180
34. A. Karton, J. M. L. Martin. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid and composite ab initio procedures? Molecular Physics, 110, 2477–2491 (2012). http://dx.doi.org/10.1080/00268976.2012.698316
33. A. Karton, R. J. O’Reilly, L. Radom. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. Journal of Physical Chemistry A 116, 4211–4221 (2012). http://dx.doi.org/10.1021/jp301499y
32. A. Karton, J. M. L. Martin. Explicitly correlated Wn theory: W1-F12 and W2-F12. Journal of Chemical Physics 136, 124114, pp 1–12 (2012). http://dx.doi.org/10.1063/1.3697678
31. R. J. O’Reilly, A. Karton, L. Radom. 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 (2012). http://dx.doi.org/10.1002/qua.23210
30. L. Y. Yeung, M. Okumura, J. Zhang, T. K. Minton, J. T. Paci, A. Karton, J. M. L. Martin, J. P. Camden, G. C. Schatz. O(3P) + CO2 collisions at hyperthermal energies: dynamics of inelastic scattering, oxygen isotope exchange and oxygen-atom abstraction. Journal of Physical Chemistry A 116, 64–84 (2012). http://dx.doi.org/10.1021/jp2080379
29. A. Karton, J. M. L. Martin. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations. Journal of Chemical Physics 135, 144119, pp 1–7 (2011). http://dx.doi.org/10.1063/1.3647980
28. A. Karton, S. Daon, J. M. L. Martin. W4-11: a high-confidence dataset for computational thermochemistry derived from W4 ab initio data. Chemical Physics Letters 510, 165–178 (2011). [Frontiers and cover article] http://dx.doi.org/10.1016/j.cplett.2011.05.007
27. R. J. O’Reilly, A. Karton, L. Radom. Effect of substituents on the strength of N–X (X = H, F and Cl) bond dissociation energies: a high-level quantum chemical study. Journal of Physical Chemistry A 115, 5496–5504 (2011). http://dx.doi.org/10.1021/jp203108e
26. P. Nagy, A. Karton, A. Betz, A. V. Peskin, P. Pace, R. J. O’Reilly, M. B. Hampton, L. Radom, C. C. Winterbourn. Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide; a kinetic and computational study. Journal of Biological Chemistry 286, 18048–18055 (2011). http://dx.doi.org/10.1074/jbc.M111.232355
25. A. Karton, J. M. L. Martin. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules. Journal of Chemical Physics 133, 144102, pp 1–17 (2010). http://dx.doi.org/10.1063/1.3489113
24. J. Hioe, A. Karton, J. M. L. Martin, H. Zipse. Borane-lewis base complexes as homolytic hydrogen atom donors. Chemistry - A European Journal 16, 6861–6865 (2010). http://dx.doi.org/10.1002/chem.200903395
23. D. Gruzman, A. Karton, J. M. L. Martin. Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n = 2–8). Journal of Physical Chemistry A 113, 11974–11983 (2009). http://dx.doi.org/10.1021/jp903640h
22. O. V. Zenkina, A. Karton, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. A coordination controlled aryl-halide oxidative addition to platinum. Chemistry - A European Journal 15, 10025–10028 (2009). http://dx.doi.org/10.1002/chem.200901781
21. A. Karton, D. Gruzman, J. M. L. Martin. Benchmark thermochemistry of the CnH2n+2 alkane isomers (n = 2–8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. Journal of Physical Chemistry A 113, 8434–8447 (2009). http://dx.doi.org/10.1021/jp904369h
20. A. Karton, I. Kaminker, J. M. L. Martin. Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds. Journal of Physical Chemistry A 113, 7610–7620 (2009). http://dx.doi.org/10.1021/jp900056w
19. A. Karton, A. Tarnopolsky, J. M. L. Martin. 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 (2009). http://dx.doi.org/10.1080/00268970802708959
18. A. Karton, S. Parthiban, J. M. L. Martin. 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. Journal of Physical Chemistry A 113, 4802–4816 (2009). http://dx.doi.org/10.1021/jp8087435
17. A. Karton, A. Tarnopolsky, J. -F. Lamère, G. C. Schatz, J. M. L. Martin. Highly accurate first-principles benchmark datasets 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. Journal of Physical Chemistry A 112, 12868–12886 (2008). [ISI Highly Cited Paper] http://dx.doi.org/10.1021/jp801805p
16. O. V. Zenkina, A. Karton, D. Freeman, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Directing aryl I vs. aryl Br bond activation by nickel via a ring walking process. Inorganic Chemistry 47, 5114–5121 (2008). http://dx.doi.org/10.1021/ic702289n
15. A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, J. M. L. Martin. Double-hybrid functionals for thermochemical kinetics. Journal of Physical Chemistry A Letters 112, 3–8 (2008). http://dx.doi.org/10.1021/jp710179r
14. A. Karton, J. M. L. Martin. W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of phosphorus atom correct? Molecular Physics 105, 2499–2505 (2007). http://dx.doi.org/10.1080/00268970701543572
13. A. Karton, P. R. Taylor, J. M. L. Martin. Basis set convergence of post-CCSD contributions to molecular atomization energies. Journal of Chemical Physics 127, 064104, pp 1–11 (2007). http://dx.doi.org/10.1063/1.2755751
12. A. Karton, J. M. L. Martin. Heats of formation of beryllium, boron, aluminum and silicon re-examined by means of W4 theory. Journal of Physical Chemistry A 111, 5936–5944 (2007). http://dx.doi.org/10.1021/jp071690x
11. A. Karton, B. Ruscic, J. M. L. Martin. 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 (2007). http://dx.doi.org/10.1016/j.theochem.2007.01.013
10. A. Lucassen, A. Karton, G. Leitus, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Cocrystallization 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 (2007). http://dx.doi.org/10.1021/cg0607250
9. A. Karton, E. Rabinovich, J. M. L. Martin, B. Ruscic. W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions. Journal of Chemical Physics 125, 144108, pp 1–17 (2006). [ISI Highly Cited Paper] http://dx.doi.org/10.1063/1.2348881
8. A. Karton, J. M. L. Martin. The lowest singlet–triplet excitation energy of BN: a converged coupled cluster perspective. Journal of Chemical Physics 125, 144313, pp 1–3 (2006). http://dx.doi.org/10.1063/1.2352752
7. M. Feller, A. Karton, G. Leitus, J. M. L. Martin, D. Milstein. Selective sp3 C–H activation of ketones at the (less acidic) beta position by Ir(I). Origin of Regioselectivity and water effect. Journal of the American Chemical Society 128, 12400–12401 (2006). http://dx.doi.org/10.1021/ja0641352
6. M. M. Quintal, A. Karton, M. A. Iron, A. D. Boese, J. M. L. Martin. Benchmark study of DFT functionals for late transition metal reactions. Journal of Physical Chemistry A 110, 709–716 (2006). http://dx.doi.org/10.1021/jp054449w
5. A. Karton, J. M. L. Martin. 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 (2006). http://dx.doi.org/10.1007/s00214-005-0028-6
4. D. Strawser, A. Karton, O. V. Zenkina, M. A. Iron, L. J. W. Shimon, J. M. L. Martin, M. E. van der Boom. Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation. Journal of the American Chemical Society 127, 9322–9323 (2005). [Highlighted in C&EN] http://dx.doi.org/10.1021/ja050613h
3. A. Karton, M. A. Iron, M. E. van der Boom, J. M. L. Martin. NLO properties of metallabenzene-based chromophores. Journal of Physical Chemistry A 109, 5454–5462 (2005). http://dx.doi.org/10.1021/jp0443456
2. A. Salomon, R. Arad-Yellin, A. Shanzer, A. Karton, D. Cahen. Stable room- temperature molecular negative differential resistance based on molecule–electrode interface chemistry. Journal of the American Chemical Society 126, 11648–11657 (2004). http://dx.doi.org/10.1021/ja049584l
1. B. Shapira, A. Karton, D. Aronzon, L. Frydman. Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation. Journal of the American Chemical Society 126, 1262–1265 (2004). http://dx.doi.org/10.1021/ja0389422