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The Journal of Physical Chemistry. B|November 29, 2017
Comparison between Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters of the S<sub>2</sub> State of the Oxygen-Evolving Complex of Photosystem II in Its Native (Calcium) and Strontium-Substituted FormNathan J Beal, Thomas A Corry, Patrick J O'Malley
The Journal of Physical Chemistry. B|January 5, 2018
A Comparison of Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters for Intermediates Involved in the S<sub>2</sub> to S<sub>3</sub> State Transition of Nature's Oxygen Evolving ComplexNathan J Beal, Thomas A Corry, Patrick J O'Malley
Inorganic Chemistry|December 27, 2024
Biomimetic [MFe<sub>3</sub>S<sub>4</sub>]<sup>3+</sup> Cubanes (M = V/Mo) as Catalysts for a Fischer-Tropsch-like Hydrocarbon Synthesis─A Computational StudyMaxim Barchenko, Thomas Malcomson, Patrick J O'Malley, et al.
Inorganic Chemistry|September 27, 2023
Computational Study on the Influence of Mo/V Centers on the Electronic Structure and Hydrazine Reduction Capability of [MFe<sub>3</sub>S<sub>4</sub>]<sup>3+/2+</sup> ComplexesMaxim Barchenko, Thomas Malcomson, Sam P de Visser, et al.
The Journal of Physical Chemistry. A|May 19, 2006
Computation of relative bond dissociation enthalpies (DeltaBDE) of phenolic antioxidants from quantum topological molecular similarity (QTMS)Nakul Singh, Robert J Loader, Patrick J O'Malley, et al.
The Journal of Physical Chemistry. B|July 16, 2014
Hyperfine and nuclear quadrupole tensors of nitrogen donors in the Q(A) site of bacterial reaction centers: correlation of the histidine N(δ) tensors with hydrogen bond strengthAlexander T Taguchi, Patrick J O'Malley, Colin A Wraight, et al.
Biochemistry|June 11, 2013
Conformational differences between the methoxy groups of QA and QB site ubisemiquinones in bacterial reaction centers: a key role for methoxy group orientation in modulating ubiquinone redox potentialAlexander T Taguchi, Patrick J O'Malley, Colin A Wraight, et al.
The Journal of Physical Chemistry. B|October 17, 2017
Determination of the Complete Spin Density Distribution in <sup>13</sup>C-Labeled Protein-Bound Radical Intermediates Using Advanced 2D Electron Paramagnetic Resonance Spectroscopy and Density Functional TheoryAlexander T Taguchi, Patrick J O'Malley, Colin A Wraight, et al.
The Journal of Physical Chemistry. B|April 18, 2015
Hydrogen bond network around the semiquinone of the secondary quinone acceptor Q(B) in bacterial photosynthetic reaction centersAlexander T Taguchi, Patrick J O'Malley, Colin A Wraight, et al.
The Journal of Physical Chemistry. B|January 21, 2014
Nuclear hyperfine and quadrupole tensor characterization of the nitrogen hydrogen bond donors to the semiquinone of the QB site in bacterial reaction centers: a combined X- and S-band (14,15)N ESEEM and DFT studyAlexander T Taguchi, Patrick J O'Malley, Colin A Wraight, et al.
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