Browsing by Author O'Reilly, Robert

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 11 of 11
Issue DateTitleAuthor(s)Citation
2009Ab initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazolesO'Reilly, Robert; Radom, Leo; Chemistry; ChemistryAb initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles, Organic Letters, vol.11, 6, 2009,pp 1325-1328
2012Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactionsKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryAssessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.116, 16, 2012,pp 4211-4221
2012Computational design of effective, bioinspired HOCI antioxidants: The role of intramolecular C1(+) and H(+) shiftsDavies, Michael; Karton, Amir; O'Reilly, Robert; Pattison, David; Radom, Leo; Central Clinical School: Heart Research Institute; Chemistry; Chemistry; Central Clinical School: Heart Research Institute; ChemistryComputational design of effective, bioinspired HOCI antioxidants: The role of intramolecular C1(+) and H(+) shifts, Journal of the American Chemical Society, vol.134, 46, 2012,pp 19240-19245
2012Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures - A caveatChan, Bun; Karton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; Chemistry; ChemistryDetermination 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, vol.8, 9, 2012,pp 3128-3136
2013Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N-Cl and N-Br BondsKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryEffect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N-Cl and N-Br Bonds, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.117, 2, 2013,pp 460-472
2011Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation energies: A High-Level Quantum Chemical StudyKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryEffect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation energies: A High-Level Quantum Chemical Study, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.115, 21, 2011,pp 5496-5504
2011Hydrogen abstraction by chlorine atom from amino acids: Remarkable influence of polar effects on regioselectivityBacskay, George; Chan, Bun; Easton, Christopher; Ivanic, Sandra; O'Reilly, Robert; Radom, Leo; Taylor, Mark; Chemistry; Chemistry; Science Faculty Admin; Chemistry; Chemistry; Chemistry; ChemistryHydrogen abstraction by chlorine atom from amino acids: Remarkable influence of polar effects on regioselectivity, Journal of the American Chemical Society, vol.133, 41, 2011,pp 16553-16559
2011Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A Kinetic and Computational StudyKarton, Amir; O'Reilly, Robert; Radom, Leo; Betz, Andrea; Hampton, Mark B.; Nagy, Peter; Pace, Paul; Peskin, Alexander V.; Winterbourn, Christine C.; Chemistry; Chemistry; ChemistryModel for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A Kinetic and Computational Study, Journal of Biological Chemistry, vol.286, 20, 2011,pp 18048-18055
2012N-H and N-C1 homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w dataKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryN-H and N-C1 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, vol.112, 8, 2012,pp 1862-1878
2011One-electron Reduction of N-chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom FormationDavies, Michael; O'Reilly, Robert; Pattison, David; Radom, Leo; Anderson, Robert; Skaff, Ojia; Central Clinical School: Heart Research Institute; Chemistry; Central Clinical School: Medicine; ChemistryOne-electron Reduction of N-chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom Formation, Chemical Research in Toxicology, vol.24, 3, 2011,pp 371-382
2012Reactivities of amino acid derivatives toward hydrogen abstraction by C1 and OHChan, Bun; O'Reilly, Robert; Radom, Leo; Easton, Christopher J; Chemistry; Chemistry; ChemistryReactivities of amino acid derivatives toward hydrogen abstraction by C1 and OH, The Journal of Organic Chemistry, vol.77, 21, 2012,pp 9807-9812