| 1 |
Localized Bond Orbital Analysis of the Bonds of O-2
Corry TA, O'Malley PJ
Journal of Physical Chemistry A, 124(47), 9771, 2020 |
| 2 |
Molecular Identification of a High-Spin Deprotonated Intermediate during the S(2 )to S-3 Transition of Nature's Water-Oxidizing Complex
Corry TA, O'Malley PJ
Journal of the American Chemical Society, 142(23), 10240, 2020 |
| 3 |
Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinone
De Almeida WB, O'Malley PJ
Chemical Physics Letters, 695, 158, 2018 |
| 4 |
Comparison of Experimental and Broken Symmetry Density Functional Theory Calculated Electron Paramagnetic Resonance Parameters for the Manganese Catalase Active Site in the Superoxidized Mn-III/Mn-IV State
Beal NJ, Corry TA, O'Malley PJ
Journal of Physical Chemistry B, 122(11), 2881, 2018 |
| 5 |
A Comparison of Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters for Intermediates Involved in the S-2 to S-3 State Transition of Nature's Oxygen Evolving Complex
Beal NJ, Corry TA, O'Malley PJ
Journal of Physical Chemistry B, 122(4), 1394, 2018 |
| 6 |
Comparison between Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters of the S-2 State of the Oxygen-Evolving Complex of Photosystem II in Its Native (Calcium) and Strontium-Substituted Form
Beal NJ, Corry TK, O'Malley PJ
Journal of Physical Chemistry B, 121(50), 11273, 2017 |
| 7 |
Determination of the Complete Spin Density Distribution in C-13-Labeled Protein-Bound Radical Intermediates Using Advanced 2D Electron Paramagnetic Resonance Spectroscopy and Density Functional Theory
Taguchi AT, O'Malley PJ, Wraight CA, Dikanov SA
Journal of Physical Chemistry B, 121(44), 10256, 2017 |
| 8 |
Manganese Oxidation State Assignment for Manganese Catalase
Beal NJ, O'Malley PJ
Journal of the American Chemical Society, 138(13), 4358, 2016 |
| 9 |
Hydrogen Bond Network around the Semiquinone of the Secondary Quinone Acceptor Q(B) in Bacterial Photosynthetic Reaction Centers
Taguchi AT, O'Malley PJ, Wraight CA, Dikanov SA
Journal of Physical Chemistry B, 119(18), 5805, 2015 |
| 10 |
Nuclear Hyperfine and Quadrupole Tensor Characterization of the Nitrogen Hydrogen Bond Donors to the Semiquinone of the Q(B) Site in Bacterial Reaction Centers: A Combined X- and S-Band N-14,N-15 ESEEM and DFT Study
Taguchi AT, O'Malley PJ, Wraight CA, Dikanov SA
Journal of Physical Chemistry B, 118(6), 1501, 2014 |
