Robert J. O'Reilly
Robert J. O'Reilly
Professor
Verified email at beiwaiguoji.com
Title
Cited by
Cited by
Year
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
1272011
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
792012
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
582015
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
572012
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
452011
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
432012
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
402012
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
302011
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
282016
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
262011
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
212013
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
182012
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
182007
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
172016
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
172015
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
112009
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
92016
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
82017
Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies
N Akhmetova, L Kaliyeva, RJ O'Reilly
Chemical Data Collections 5, 28-35, 2016
62016
Homolytic SCl bond dissociation enthalpies of sulfenyl chlorides–a high-level G4 thermochemical study
RJ O'Reilly, M Balanay
Chemical Data Collections 19, 100180, 2019
52019
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