Publications
Journal Article (6)
2014
Journal Article
Retegan, M.; Cox, N.; Pantazis, D. A.; Neese, F. A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes. Inorganic Chemistry 2014, 53, 11785–11793.
Journal Article
Shafaat, H. S.; ; Pantazis, D. A.; ; ; ; ; ; Neese, F.; Lubitz, W.; ; Cox, N. Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 2014, 136, 13399–13409.
Journal Article
Cox, N.; Retegan, M.; Neese, F.; Pantazis, D. A.; ; Lubitz, W. Electronic Structure of the Oxygen-Evolving Complex in Photosystem II Prior to O-O Bond Formation. Science 2014, 345, 804–808.
Journal Article
Pantazis, D. A.; Neese, F. All‐Electron Basis Sets for Heavy Elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 363–374.
Journal Article
Lohmiller, T.; Krewald, V.; Pérez Navarro, M.; Retegan, M.; Rapatskiy, L.; ; ; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Structure, Ligands and Substrate Coordination of the Oxygen-Evolving Complex of Photosystem II in the S2 State: a Combined EPR and DFT Study. Physical Chemistry Chemical Physics 2014, 16, 11877–11892.
Journal Article
Retegan, M.; Cox, N.; Lubitz, W.; Neese, F.; Pantazis, D. A. The First Tyrosyl Radical Intermediate Formed in the S2–S3 Transition of Photosystem II. Physical Chemistry Chemical Physics 2014, 16, 11901–11910.
Book Chapter (1)
2014
Book Chapter
Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F. Oxygen‐Evolving Photosystem II. In Encyclopedia of Inorganic and Bioinorganic Chemistry; , , , Eds.; , , , Series Eds.; John Wiley & Sons: Hoboken, 2014.