Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies

Location of Potential Substrate Water Binding Sites in the Water Oxidizing Complex of Photosystem II

(2010) Simon Petrie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydration Preferences for Mn4Ca Cluster Models of Photosystem II: Location of Potential Substrate-Water Binding Sites

(2010) Simon Petrie et al.   CHEMISTRY-A EUROPEAN JOURNAL

A high performance grid-based algorithm for computing QTAIM properties

(2009) Juan I. Rodríguez et al.   CHEMICAL PHYSICS LETTERS

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

Cyanobacterial photosystem II at 2.9-Å resolution and the role of quinones, lipids, channels and chloride

(2009) Albert Guskov et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation

(2009) Adrian R. Jaszewski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural, Magnetic Coupling and Oxidation State Trends in Models of the CaMn4 Cluster in Photosystem II

(2008) Simon Petrie et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Structure-Consistent Mechanism for Dioxygen Formation in Photosystem II

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

X-ray crystallography identifies two chloride binding sites in the oxygen evolving centre of Photosystem II

(2008) James W. Murray et al.   Energy & Environmental Science

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

(2008) Juan I. Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-Dependent DFT Studies of Metal Core-Electron Excitations in Mn Complexes

(2008) Adrian R. Jaszewski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II

(2008) Eduardo M. Sproviero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations

(2008) Eduardo M. Sproviero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY