All Stories

  1. A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory

    Article • International Journal of Quantum Chemistry, October 2015, Wiley

    Professor Robert J O'Reilly

  2. Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?

    Article • Molecular Physics, September 2015, Taylor & Francis

    Professor Robert J O'Reilly

  3. Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures

    Article • Chemical Physics, September 2015, Elsevier

    Professor Robert J O'Reilly

  4. An assessment of theoretical procedures forπ-conjugation stabilisation energies in enones

    Article • Molecular Physics, December 2014, Taylor & Francis

    Professor Robert J O'Reilly

  5. Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N–Cl and N–Br Bonds

    Article • The Journal of Physical Chemistry A, January 2013, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  6. Computational Design of Effective, Bioinspired HOCl Antioxidants: The Role of Intramolecular Cl + and H + Shifts

    Article • Journal of the American Chemical Society, November 2012, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  7. Reactivities of Amino Acid Derivatives Toward Hydrogen Abstraction by Cl • and OH •

    Article • The Journal of Organic Chemistry, November 2012, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  8. 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

    Article • Journal of Chemical Theory and Computation, September 2012, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  9. Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions

    Article • The Journal of Physical Chemistry A, April 2012, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  10. Hydrogen Abstraction by Chlorine Atom from Amino Acids: Remarkable Influence of Polar Effects on Regioselectivity

    Article • Journal of the American Chemical Society, October 2011, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  11. 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

    Article • International Journal of Quantum Chemistry, August 2011, Wiley

    Professor Robert J O'Reilly

  12. Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  13. One-Electron Reduction of N -Chlorinated and N -Brominated Species Is a Source of Radicals and Bromine Atom Formation

    Article • Chemical Research in Toxicology, March 2011, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  14. Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A KINETIC AND COMPUTATIONAL STUDY

    Article • Journal of Biological Chemistry, March 2011, American Society for Biochemistry & Molecular Biology (ASBMB)

    Professor Robert J O'Reilly

  15. Ab Initio Investigation of the Fragmentation of 5,5-Diamino-Substituted 1,4,2-Oxathiazoles

    Article • Organic Letters, March 2009, American Chemical Society (ACS)

    Professor Robert J O'Reilly

  16. Polymer-supported thiobenzophenone: a self-indicating traceless ‘catch and release’ linker for the synthesis of isothiocyanates

    Article • Tetrahedron Letters, July 2007, Elsevier

    Professor Robert J O'Reilly