Flexibility Enhances Reactivity: Redox Isomerism and Jahn–Teller Effects in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst

Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase

(2021) Maria Drosou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Spectral Signatures of Oxidation States in a Manganese‐Oxo Cubane Water Oxidation Catalyst

(2021) Sebastian Mai et al.   CHEMISTRY-A EUROPEAN JOURNAL

Jahn‐Teller Effects in a Vanadate‐Stabilized Manganese‐Oxo Cubane Water Oxidation Catalyst

(2021) Sebastian Mai et al.   CHEMISTRY-A EUROPEAN JOURNAL

Redox Tuning via Ligand-Induced Geometric Distortions at a YMn3O4 Cubane Model of the Biological Oxygen Evolving Complex

(2019) Heui Beom Lee et al.   INORGANIC CHEMISTRY

Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts

(2018) Mauro Schilling et al.   DALTON TRANSACTIONS

Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges

(2018) Mauro Schilling et al.   Frontiers in Chemistry

Multi-phase real-time monitoring of oxygen evolution enables in operando water oxidation catalysis studies

(2018) Fabian L. Huber et al.   Sustainable Energy & Fuels

The S2 to S3 transition for water oxidation in PSII (photosystem II), revisited

(2018) Per E. M. Siegbahn   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details

(2017) Joaquín Soriano-López et al.   JOURNAL OF CATALYSIS

On the guiding principles for understanding of geometrical structures of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II. Proposal of estimation formula of structural deformations via the Jahn–Teller effects

(2017) K. Yamaguchi et al.   MOLECULAR PHYSICS

Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media

(2017) Marta Blasco-Ahicart et al.   Nature Chemistry

Software update: the ORCA program system, version 4.0

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

Visible-Light-Driven Water Oxidation by a Molecular Manganese Vanadium Oxide Cluster

(2016) Benjamin Schwarz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Proton solvation in protic and aprotic solvents

(2016) Emanuele Rossini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Investigation of Water Oxidation Catalysis by a Model Manganese Cubane Complex

(2016) Amendra Fernando et al.   Journal of Physical Chemistry C

Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility

(2016) Florian H. Hodel et al.   ACS Catalysis

What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways

(2016) Florian H. Hodel et al.   ACS Catalysis

Water Splitting Processes on Mn4O4 and CaMn3O4 Model Cubane Systems

(2015) Choongkeun Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction Pathways for Water Oxidation to Molecular Oxygen Mediated by Model Cobalt Oxide Dimer and Cubane Catalysts

(2015) Amendra Fernando et al.   Journal of Physical Chemistry C

Mechanistic Investigations of Water Oxidation by a Molecular Cobalt Oxide Analogue: Evidence for a Highly Oxidized Intermediate and Exclusive Terminal Oxo Participation

(2015) Andy I. Nguyen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A synthetic Mn4Ca-cluster mimicking the oxygen-evolving center of photosynthesis

(2015) C. Zhang et al.   SCIENCE

Metal oxidation states in biological water splitting

(2015) Vera Krewald et al.   Chemical Science

Photosystem II Like Water Oxidation Mechanism in a Bioinspired Tetranuclear Manganese Complex

(2014) Rong-Zhen Liao et al.   INORGANIC CHEMISTRY

Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal

(2014) Jacob S. Kanady et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses

(2014) Michihiro Suga et al.   NATURE

Energy and environment policy case for a global project on artificial photosynthesis

(2013) Thomas A. Faunce et al.   Energy & Environmental Science

Substrate Water Exchange for the Oxygen Evolving Complex in PSII in the S1, S2, and S3 States

(2013) Per E. M. Siegbahn   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Water Oxidation Mechanism for Synthetic Co–Oxides with Small Nuclearity

(2013) Xichen Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water oxidation surface mechanisms replicated by a totally inorganic tetraruthenium-oxo molecular complex

(2013) S. Piccinin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals

(2013) E. Y. Tsui et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rationalizing the 1.9 Å Crystal Structure of Photosystem II-A Remarkable Jahn-Teller Balancing Act Induced by a Single Proton Transfer

(2012) Phillip Gatt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release

(2012) Per E.M. Siegbahn   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Oxomanganese complexes for natural and artificial photosynthesis

(2012) Ivan Rivalta et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

The nature of chemical bonds of the CaMn4O5cluster in oxygen evolving complex of photosystem II: Jahn-Teller distortion and its suppression by Ca doping in cubane structures

(2012) K. Yamaguchi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies

(2012) Jacob S. Kanady et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthetic model of the asymmetric [Mn3CaO4] cubane core of the oxygen-evolving complex of photosystem II

(2012) S. Mukherjee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Direct-Coupling O2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts

(2011) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

A Co4O4“Cubane” Water Oxidation Catalyst Inspired by Photosynthesis

(2011) Nicholas S. McCool et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Synthetic Model of the Mn3Ca Subsite of the Oxygen-Evolving Complex in Photosystem II

(2011) J. S. Kanady et al.   SCIENCE

The ORCA program system

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

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis

(2010) Holger Dau et al.   ChemCatChem

Solar Energy Supply and Storage for the Legacy and Nonlegacy Worlds

(2010) Timothy R. Cook et al.   CHEMICAL REVIEWS

Acid−Base Mechanism for Ruthenium Water Oxidation Catalysts

(2010) Lee-Ping Wang et al.   INORGANIC CHEMISTRY

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

Development of Bioinspired Mn4O4−Cubane Water Oxidation Catalysts: Lessons from Photosynthesis

(2009) G. Charles Dismukes et al.   ACCOUNTS OF CHEMICAL RESEARCH

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Solar water-splitting into H2 and O2: design principles of photosystem II and hydrogenases

(2008) Wolfgang Lubitz et al.   Energy & Environmental Science

Electronic Design Criteria for O−O Bond Formation via Metal−Oxo Complexes

(2008) Theodore A. Betley et al.   INORGANIC CHEMISTRY

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation