Patrick J O'Malley

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 21

Top Topics

Density Functional Theory

Molecular Dynamics

Perovskite Solar Cells

Top Venues

The journal of physical chemistry letters

The journal of physical chemistry. B

Inorganic chemistry

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Maxim Barchenko, Patrick J O'Malley
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 15 (22) (2024)
Felix Rummel, Thomas Malcomson, Maxim Barchenko, Patrick J O'Malley
Insights into PSII's S 3 Y Z • State: An Electronic and Magnetic Analysis. The journal of physical chemistry letters 15 (2) (2024)
Felix Rummel, Thomas Malcomson, Maxim Barchenko, Patrick J O'Malley
Insights into PSII's S 3 Y Z • State: An Electronic and Magnetic Analysis. The journal of physical chemistry letters (2024)
Maxim Barchenko, Patrick J O'Malley
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 15 (22) (2024)
Maxim Barchenko, Patrick J O'Malley
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)
Felix Rummel, Thomas Malcomson, Maxim Barchenko, Patrick J O'Malley
Insights into PSII's S 3 Y Z • State: An Electronic and Magnetic Analysis. The journal of physical chemistry letters 15 (2) (2024)
Maxim Barchenko, Patrick J O'Malley
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 15 (22) (2024)
Felix Rummel, Thomas Malcomson, Maxim Barchenko, Patrick J O'Malley
Insights into PSII's S 3 Y Z • State: An Electronic and Magnetic Analysis. The journal of physical chemistry letters 15 (2) (2024)
Maxim Barchenko, Thomas Malcomson, Sam P De Visser, Patrick J O'Malley
Computational Study on the Influence of Mo/V Centers on the Electronic Structure and Hydrazine Reduction Capability of [MFe 3 S 4 ] 3+/2+ Complexes. Inorganic chemistry (2023)
Ciarán J Rogers, Olivia Hardwick, Thomas A Corry, Felix Rummel, David Collison, Alice M Bowen, Patrick J O'Malley
Magnetic and Electronic Structural Properties of the S 3 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 7 (45) (2022)
Felix Rummel, Patrick J O'Malley
How Nature Makes O 2 : an Electronic Level Mechanism for Water Oxidation in Photosynthesis. The journal of physical chemistry. B 126 (41) (2022)
Thomas A Corry, Felix Rummel, Patrick J O'Malley
Bonding and Magnetic Exchange Pathways in Nature's Water-Oxidizing Complex. The journal of physical chemistry. B 125 (26) (2021)
Thomas A Corry, Patrick J O'Malley
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 125 (36) (2021)
Thomas A Corry, Patrick J O'Malley
Electronic-Level View of O-O Bond Formation in Nature's Water Oxidizing Complex. The journal of physical chemistry letters 11 (10) (2020)
Thomas A Corry, Patrick J O'Malley
Molecular Identification of a High-Spin Deprotonated Intermediate during the S2 to S3 Transition of Nature's Water-Oxidizing Complex. Journal of the American Chemical Society 142 (23) (2020)
Thomas A Corry, Patrick J O'Malley
Localized Bond Orbital Analysis of the Bonds of O2. The journal of physical chemistry. A 124 (47) (2020)
Thomas A Corry, Patrick J O'Malley
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 10 (17) (2019)
Nathan J Beal, Thomas A Corry, Patrick J O'Malley
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 122 (4) (2018)
Thomas A Corry, Patrick J O'Malley
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 9 (21) (2018)
Nathan J Beal, Thomas A Corry, Patrick J O'Malley
Comparison of Experimental and Broken Symmetry Density Functional Theory Calculated Electron Paramagnetic Resonance Parameters for the Manganese Catalase Active Site in the Superoxidized MnIII/MnIV State. The journal of physical chemistry. B 122 (11) (2018)
Nathan J Beal, Thomas A Corry, Patrick J O'Malley
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 121 (50) (2017)