Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide: a kinetic and computational study P Nagy, A Karton, A Betz, AV Peskin, P Pace, RJ O'Reilly, MB Hampton, ... Journal of Biological Chemistry 286 (20), 18048-18055, 2011 | 145 | 2011 |
Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions A Karton, RJ O’Reilly, L Radom The Journal of Physical Chemistry A 116 (16), 4211-4221, 2012 | 121 | 2012 |
Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures LJ Yu, F Sarrami, RJ O’Reilly, A Karton Chemical Physics 458, 1-8, 2015 | 90 | 2015 |
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4 (MP2)-Type, MP n, and SCS-MP n Procedures A Caveat A Karton, RJ O’Reilly, B Chan, L Radom Journal of Chemical Theory and Computation 8 (9), 3128-3136, 2012 | 86 | 2012 |
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 RJ O'reilly, A Karton, L Radom International Journal of Quantum Chemistry 112 (8), 1862-1878, 2012 | 52 | 2012 |
Hydrogen abstraction by chlorine atom from amino acids: Remarkable influence of polar effects on regioselectivity RJ O’Reilly, B Chan, MS Taylor, S Ivanic, GB Bacskay, CJ Easton, ... Journal of the American Chemical Society 133 (41), 16553-16559, 2011 | 51 | 2011 |
Reactivities of Amino Acid Derivatives Toward Hydrogen Abstraction by Cl• and OH• B Chan, RJ O’Reilly, CJ Easton, L Radom The Journal of Organic Chemistry 77 (21), 9807-9812, 2012 | 48 | 2012 |
Effect of substituents on the strength of N–X (X= H, F, and Cl) bond dissociation energies: A high-level quantum chemical study RJ O’Reilly, A Karton, L Radom The Journal of Physical Chemistry A 115 (21), 5496-5504, 2011 | 40 | 2011 |
A dataset of highly accurate homolytic N Br bond dissociation energies obtained by Means of W2 theory RJ O'Reilly, A Karton International Journal of Quantum Chemistry 116 (1), 52-60, 2016 | 38 | 2016 |
One-Electron Reduction of N-Chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom Formation DI Pattison, RJ O’Reilly, O Skaff, L Radom, RF Anderson, MJ Davies Chemical research in toxicology 24 (3), 371-382, 2011 | 30 | 2011 |
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions? LJ Yu, F Sarrami, RJ O'Reilly, A Karton Molecular Physics 114 (1), 21-33, 2016 | 29 | 2016 |
Computational Design of Effective, Bioinspired HOCl Antioxidants: The Role of Intramolecular Cl+ and H+ Shifts A Karton, RJ O’Reilly, DI Pattison, MJ Davies, L Radom Journal of the American Chemical Society 134 (46), 19240-19245, 2012 | 29 | 2012 |
An assessment of theoretical procedures for π-conjugation stabilisation energies in enones LJ Yu, F Sarrami, A Karton, RJ O’Reilly Molecular Physics 113 (11), 1284-1296, 2015 | 26 | 2015 |
Effect of substituents on the preferred modes of one-electron reductive cleavage of N–Cl and N–Br bonds RJ O’Reilly, A Karton, L Radom The Journal of Physical Chemistry A 117 (2), 460-472, 2013 | 24 | 2013 |
Polymer-supported thiobenzophenone: a self-indicating traceless ‘catch and release’linker for the synthesis of isothiocyanates BA Burkett, JM Kane-Barber, RJ O’Reilly, L Shi Tetrahedron letters 48 (31), 5355-5358, 2007 | 22 | 2007 |
Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic C Cl bond dissociation L Kaliyeva, S Zhumagali, N Akhmetova, A Karton, RJ O'Reilly International Journal of Quantum Chemistry 117 (4), e25319, 2017 | 13 | 2017 |
A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory A Garifullina, A Mahboob, RJ O'Reilly Chemical Data Collections 3, 21-25, 2016 | 12 | 2016 |
Ab initio investigation of the fragmentation of 5, 5-diamino-substituted 1, 4, 2-oxathiazoles RJ O’Reilly, L Radom Organic Letters 11 (6), 1325-1328, 2009 | 12 | 2009 |
Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol Z Kazakbayeva, S Zhumagali, A Mahboob, RJ O'Reilly Chemical Data Collections 2, 43-48, 2016 | 11 | 2016 |
A quantum chemical study of the effect of substituents in governing the strength of the S–F bonds of sulfenyl-type fluorides toward homolytic dissociation and fluorine atom … RJ O'Reilly, MP Balanay Chemical Data Collections 20, 100186, 2019 | 10 | 2019 |