Thomas A. Corry
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Magnetic and Electronic Structural Properties of the S <sub>3</sub> State of Nature’s Water Oxidizing Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken-Symmetry Density Functional Theory Open
ELDOR-detected nuclear magnetic resonance (EDNMR) spectral simulations combined with broken-symmetry density functional theory (BS-DFT) calculations are used to obtain and to assign the 55Mn hyperfine coupling constants (hfcs) for modified…
The Magnetic and Electronic Structural Properties of the S3 State of Nature’s Water Oxidising Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken Symmetry Density Functional Theory Open
ELDOR-detected Nuclear Magnetic Resonance (EDNMR) spectral simulations combined with broken symmetry density functional theory (BS-DFT) calculations are used to obtain and to assign the 55Mn hyperfine coupling constants (hfcs) for modified…
Molecular Identification of a High-Spin Deprotonated Intermediate during the S<sub>2</sub> to S<sub>3</sub> Transition of Nature’s Water-Oxidizing Complex Open
The identity of a key intermediate in the S2 to S3 transition of nature's water-oxidizing complex (WOC) in Photosystem 2 is presented. Broken-symmetry density functional theory (BS-DFT) calculations and Heisenberg-Dirac-van Vleck (HDvV) sp…
Evidence of O–O Bond Formation in the Final Metastable S<sub>3</sub> State of Nature’s Water Oxidizing Complex Implying a Novel Mechanism of Water Oxidation Open
A novel mechanism for the final stages of Nature's photosynthetic water oxidation to molecular oxygen is proposed. This is based on a comparison of experimental and broken symmetry density functional theory (BS-DFT) calculated geometries a…
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 Complex Open
A broken symmetry density functional theory (BS-DFT) magnetic analysis of the S2, S2YZ•, and S3 states of Nature's oxygen evolving complex is performed for both the native Ca and Sr substituted forms. Good agreement with experiment is obse…
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 Form Open
A comparison between experimental and Broken Symmetry Density Functional theory (BS-DFT) calculated hyperfine couplings for the S2 state of the oxygen-evolving complex (OEC) has been performed. The effect of Ca substitution by Sr combined …