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

S = 3 Ground State for a Tetranuclear MnIV4O4 Complex Mimicking the S3 State of the Oxygen-Evolving Complex

(2020) Heui Beom Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Thomas A. Corry et al.   Journal of Physical Chemistry Letters

Molecular Identification of a High-Spin Deprotonated Intermediate during the S2 to S3 Transition of Nature’s Water-Oxidizing Complex

(2020) Thomas A. Corry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Untangling the sequence of events during the S2 → S3 transition in photosystem II and implications for the water oxidation mechanism

(2020) Mohamed Ibrahim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

All‐electron scalar relativistic basis sets for the elements Rb–Xe

(2020) Julian D. Rolfes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pulse EPR Spectroscopic Characterization of the S3 State of the Oxygen-Evolving Complex of Photosystem II Isolated from Synechocystis

(2020) David A. Marchiori et al.   BIOCHEMISTRY

The Nature of the Short Oxygen–Oxygen Distance in the Mn4CaO6 Complex of Photosystem II Crystals

(2020) Manoj Mandal et al.   Journal of Physical Chemistry Letters

Structural isomers of the S 2 state in photosystem II: do they exist at room temperature and are they important for function?

(2019) Ruchira Chatterjee et al.   PHYSIOLOGIA PLANTARUM

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

(2019) Thomas A. Corry et al.   Journal of Physical Chemistry Letters

Five-coordinate MnIV intermediate in the activation of nature’s water splitting cofactor

(2019) Maria Chrysina et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser

(2019) Michihiro Suga et al.   SCIENCE

The low spin - high spin equilibrium in the S 2 -state of the water oxidizing enzyme

(2018) Alain Boussac et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

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

(2018) Nathan J. Beal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Model of the Oxygen Evolving Complex Which Is Highly Predisposed to O–O Bond Formation

(2018) Yulia Pushkar et al.   Journal of Physical Chemistry Letters

Missing Pieces in the Puzzle of Biological Water Oxidation

(2018) Dimitrios A. Pantazis   ACS Catalysis

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

(2018) Thomas A Corry et al.   Journal of Physical Chemistry Letters

Structures of the intermediates of Kok’s photosynthetic water oxidation clock

(2018) Jan Kern et al.   NATURE

Rapid Evolution of the Photosystem II Electronic Structure during Water Splitting

(2018) Katherine M. Davis et al.   Physical Review X

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

(2017) Nathan J. Beal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL

(2017) Michihiro Suga et al.   NATURE

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

The O2-Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data

(2016) Mikhail Askerka et al.   ACCOUNTS OF CHEMICAL RESEARCH

Origin of the Zero-Field Splitting in Mononuclear Octahedral MnIV Complexes: A Combined Experimental and Theoretical Investigation

(2016) Matija Zlatar et al.   INORGANIC CHEMISTRY

X-Band Electron Paramagnetic Resonance Comparison of Mononuclear MnIV-oxo and MnIV-hydroxo Complexes and Quantum Chemical Investigation of MnIV Zero-Field Splitting

(2016) Domenick F. Leto et al.   INORGANIC CHEMISTRY

Structure of photosystem II and substrate binding at room temperature

(2016) Iris D. Young et al.   NATURE

A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding

(2016) Marius Retegan et al.   Chemical Science

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

(2016) Marius Retegan et al.   Chemical Science

Metal oxidation states in biological water splitting

(2015) Vera Krewald et al.   Chemical Science

Pulse Electron Paramagnetic Resonance Studies of the Interaction of Methanol with the S2 State of the Mn4O5Ca Cluster of Photosystem II

(2014) Paul H. Oyala et al.   BIOCHEMISTRY

Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

(2014) N. Cox et al.   SCIENCE

Substrate–water exchange in photosystem II is arrested before dioxygen formation

(2014) Håkan Nilsson et al.   Nature Communications

EPR Spectroscopy and the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II

(2013) Thomas Lohmiller et al.   APPLIED MAGNETIC RESONANCE

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts

(2013) Vera Krewald et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge ( -oxo) of the manganese tetramer

(2013) M. Perez Navarro et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S2State

(2012) Dimitrios A. Pantazis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanism of light induced water splitting in Photosystem II of oxygen evolving photosynthetic organisms

(2012) Gernot Renger   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

The electronic structures of the S2 states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol

(2011) Ji-Hu Su et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Electronic Structure of a Weakly Antiferromagnetically Coupled MnIIMnIIIModel Relevant to Manganese Proteins: A Combined EPR,55Mn-ENDOR, and DFT Study

(2011) Nicholas Cox et al.   INORGANIC CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Evaluation of Structural Models of the S2State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions

(2011) William Ames et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

(2010) Dimitrios A. Pantazis et al.   DALTON TRANSACTIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence MnIVMnIII complexes

(2009) Sandra Schinzel et al.   CANADIAN JOURNAL OF CHEMISTRY

A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

(2009) Dimitrios A. Pantazis et al.   CHEMISTRY-A EUROPEAN JOURNAL

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Why did Nature choose manganese to make oxygen?

(2007) F. A Armstrong   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES