Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

Electronic structure of S2 state of the oxygen-evolving complex of photosystem II studied by PELDOR

(2013) Mizue Asada et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Simultaneous Femtosecond X-ray Spectroscopy and Diffraction of Photosystem II at Room Temperature

(2013) J. Kern et al.   SCIENCE

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

Accurate ab Initio Spin Densities

(2012) Katharina Boguslawski et al.   Journal of Chemical Theory and Computation

Modeling Near-Edge Fine Structure X-ray Spectra of the Manganese Catalytic Site for Water Oxidation in Photosystem II

(2012) Barbara Brena et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

S1-State Model of the O2-Evolving Complex of Photosystem II

(2011) Sandra Luber et al.   BIOCHEMISTRY

Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 Å Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States

(2011) Tomoya Ichino et al.   CHEMISTRY LETTERS

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

(2011) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

S1-state Mn4Ca complex of Photosystem II exists in equilibrium between the two most-stable isomeric substates: XRD and EXAFS evidence

(2011) Masami Kusunoki   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY

Effect of Ca2+/Sr2+Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR,55Mn-ENDOR, and DFT Study of the S2State

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

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

Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å

(2011) Yasufumi Umena et al.   NATURE

Spin-Liquid Ground State of the S = 1/2 Kagome Heisenberg Antiferromagnet

(2011) S. Yan et al.   SCIENCE

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

(2010) Caiyun Geng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

An Energetic Comparison of Different Models for the Oxygen Evolving Complex of Photosystem II

(2009) Per E. M. Siegbahn   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Structure-Consistent Mechanism for Dioxygen Formation in Photosystem II

(2008) Per E. M. Siegbahn   CHEMISTRY-A EUROPEAN JOURNAL

Where Water Is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster from X-ray Spectroscopy

(2008) Junko Yano et al.   INORGANIC CHEMISTRY

On the spin and symmetry adaptation of the density matrix renormalization group method

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Structural changes in the Mn4Ca cluster and the mechanism of photosynthetic water splitting

(2008) Y. Pushkar et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

X-ray spectroscopy of the photosynthetic oxygen-evolving complex

(2007) K SAUER et al.   COORDINATION CHEMISTRY REVIEWS