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Proton Isomers Rationalize the High- and Low-Spin Forms of the S 2 State Intermediate in the Water-Oxidizing Reaction of Photosystem II

The journal of physical chemistry letters, 2019-09, Vol.10 (17), p.5226-5230

2019

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How Nature Makes O2: an Electronic Level Mechanism for Water Oxidation in Photosynthesis

The journal of physical chemistry. B, 2022-10, Vol.126 (41), p.8214-8221

2022

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Electronic–Level View of O–O Bond Formation in Nature’s Water Oxidizing Complex

The journal of physical chemistry letters, 2020-05, Vol.11 (10), p.4221-4225

2020

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A Reappraisal of the S2 State of Nature’s Water Oxidizing Complex in Its Low and High Spin Forms

The journal of physical chemistry letters, 2024-06, Vol.15 (22), p.5883-5886

2024

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Evidence of O-O Bond Formation in the Final Metastable S 3 State of Nature's Water Oxidizing Complex Implying a Novel Mechanism of Water Oxidation

The journal of physical chemistry letters, 2018-11, Vol.9 (21), p.6269-6274

2018

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Evidence of O–O Bond Formation in the Final Metastable S3 State of Nature’s Water Oxidizing Complex Implying a Novel Mechanism of Water Oxidation

The journal of physical chemistry letters, 2018-11, Vol.9 (21), p.6269-6274

2018

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Bonding and Magnetic Exchange Pathways in Nature’s Water-Oxidizing Complex

The journal of physical chemistry. B, 2021-07, Vol.125 (26), p.7147-7154

2021

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Mechanism of Nitrogen Reduction to Ammonia in a Diiron Model of Nitrogenase

Inorganic chemistry, 2023-09, Vol.62 (36), p.14715-14726

2023

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Localized Bond Orbital Analysis of the Bonds of O2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (47), p.9771-9776

2020

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Computational Study on the Influence of Mo/V Centers on the Electronic Structure and Hydrazine Reduction Capability of [MFe3S4]3+/2+ Complexes

Inorganic chemistry, 2023-10, Vol.62 (40), p.16401-16411

2023

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S3 State Models of Nature’s Water Oxidizing Complex: Analysis of Bonding and Magnetic Exchange Pathways, Assessment of Experimental Electron Paramagnetic Resonance Data, and Implications for the Water Oxidation Mechanism

The journal of physical chemistry. B, 2021-09, Vol.125 (36), p.10097-10107

2021

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A Comparison of Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters for Intermediates Involved in the S2 to S3 State Transition of Nature’s Oxygen Evolving Complex

The journal of physical chemistry. B, 2018-02, Vol.122 (4), p.1394-1407

2018

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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

The journal of physical chemistry. B, 2018-02, Vol.122 (4), p.1394-1407

2018

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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

The journal of physical chemistry. B, 2017-12, Vol.121 (50), p.11273-11283

2017

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Manganese Oxidation State Assignment for Manganese Catalase

Journal of the American Chemical Society, 2016-04, Vol.138 (13), p.4358-4361

2016

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Comparison between Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters of the S2 State of the Oxygen-Evolving Complex of Photosystem II in Its Native (Calcium) and Strontium-Substituted Form

The journal of physical chemistry. B, 2017-12, Vol.121 (50), p.11273-11283

2017

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Proton Isomers Rationalize the High- and Low-Spin Forms of the S2 State Intermediate in the Water-Oxidizing Reaction of Photosystem II

The journal of physical chemistry letters, 2019-09, Vol.10 (17), p.5226-5230

2019

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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

The journal of physical chemistry. B, 2018-03, Vol.122 (11), p.2881-2890

2018

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Tuning Cofactor Redox Potentials: The 2‑Methoxy Dihedral Angle Generates a Redox Potential Difference of >160 mV between the Primary (QA) and Secondary (QB) Quinones of the Bacterial Photosynthetic Reaction Center

Biochemistry (Easton), 2013-10, Vol.52 (41), p.7164-7166

2013

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Teaching a Chemistry MOOC with a Virtual Laboratory: Lessons Learned from an Introductory Physical Chemistry Course

Journal of chemical education, 2015-10, Vol.92 (10), p.1661-1666

2015

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Hydrogen Bond Network around the Semiquinone of the Secondary Quinone Acceptor QB in Bacterial Photosynthetic Reaction Centers

The journal of physical chemistry. B, 2015-05

2015

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S 3 State Models of Nature’s Water Oxidizing Complex: Analysis of Bonding and Magnetic Exchange Pathways, Assessment of Experimental Electron Paramagnetic Resonance Data, and Implications for the Water Oxidation Mechanism

The journal of physical chemistry. B, 2021-09, Vol.125 (36), p.10097-10107

2021

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The 2‑Methoxy Group Orientation Regulates the Redox Potential Difference between the Primary (QA) and Secondary (QB) Quinones of Type II Bacterial Photosynthetic Reaction Centers

The journal of physical chemistry letters, 2014-08, Vol.5 (15), p.2506-2509

2014

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Binding Site Influence on the Electronic Structure and Electron Paramagnetic Resonance Properties of the Phyllosemiquinone Free Radical of Photosystem I

The journal of physical chemistry. B, 2011-07, Vol.115 (29), p.9311-9319

2011

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Magnetic and Electronic Structural Properties of the S3 State of Nature’s Water Oxidizing Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken-Symmetry Density Functional Theory

ACS omega, 2022-11, Vol.7 (45), p.41783-41788

2022

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Proton Isomers Rationalize the High- and Low-Spin Forms of the S 2 State Intermediate in the Water-Oxidizing Reaction of Photosystem II

How Nature Makes O2: an Electronic Level Mechanism for Water Oxidation in Photosynthesis

Electronic–Level View of O–O Bond Formation in Nature’s Water Oxidizing Complex

A Reappraisal of the S2 State of Nature’s Water Oxidizing Complex in Its Low and High Spin Forms

Evidence of O-O Bond Formation in the Final Metastable S 3 State of Nature's Water Oxidizing Complex Implying a Novel Mechanism of Water Oxidation

Evidence of O–O Bond Formation in the Final Metastable S3 State of Nature’s Water Oxidizing Complex Implying a Novel Mechanism of Water Oxidation

Bonding and Magnetic Exchange Pathways in Nature’s Water-Oxidizing Complex

Mechanism of Nitrogen Reduction to Ammonia in a Diiron Model of Nitrogenase

Localized Bond Orbital Analysis of the Bonds of O2

Computational Study on the Influence of Mo/V Centers on the Electronic Structure and Hydrazine Reduction Capability of [MFe3S4]3+/2+ Complexes

S3 State Models of Nature’s Water Oxidizing Complex: Analysis of Bonding and Magnetic Exchange Pathways, Assessment of Experimental Electron Paramagnetic Resonance Data, and Implications for the Water Oxidation Mechanism

A Comparison of Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters for Intermediates Involved in the S2 to S3 State Transition of Nature’s Oxygen Evolving Complex

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

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

Manganese Oxidation State Assignment for Manganese Catalase

Comparison between Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters of the S2 State of the Oxygen-Evolving Complex of Photosystem II in Its Native (Calcium) and Strontium-Substituted Form

Proton Isomers Rationalize the High- and Low-Spin Forms of the S2 State Intermediate in the Water-Oxidizing Reaction of Photosystem II

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

Tuning Cofactor Redox Potentials: The 2‑Methoxy Dihedral Angle Generates a Redox Potential Difference of >160 mV between the Primary (QA) and Secondary (QB) Quinones of the Bacterial Photosynthetic Reaction Center

Teaching a Chemistry MOOC with a Virtual Laboratory: Lessons Learned from an Introductory Physical Chemistry Course

Hydrogen Bond Network around the Semiquinone of the Secondary Quinone Acceptor QB in Bacterial Photosynthetic Reaction Centers

S 3 State Models of Nature’s Water Oxidizing Complex: Analysis of Bonding and Magnetic Exchange Pathways, Assessment of Experimental Electron Paramagnetic Resonance Data, and Implications for the Water Oxidation Mechanism

The 2‑Methoxy Group Orientation Regulates the Redox Potential Difference between the Primary (QA) and Secondary (QB) Quinones of Type II Bacterial Photosynthetic Reaction Centers

Binding Site Influence on the Electronic Structure and Electron Paramagnetic Resonance Properties of the Phyllosemiquinone Free Radical of Photosystem I

Magnetic and Electronic Structural Properties of the S3 State of Nature’s Water Oxidizing Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken-Symmetry Density Functional Theory

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