Publications

Journal Article (7)

2011
Journal Article
Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F. Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions. Journal of the American Chemical Society 2011, 133, 19743–19757.
Journal Article
Hoyle, M.-A. M.; Pantazis, D. A.; Burton, H. M.; McDonald, R.; Rosenberg, L. Benzonitrile Adducts of Terminal Diarylphosphido Complexes: Preparative Sources of “Ru═PR2.” Organometallics 2011, 30, 6458–6465.
Journal Article
Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F. Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes. Inorganic Chemistry 2011, 50, 7460–7477.
Journal Article
Su, J.-H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. 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. Biochimica et Biophysica Acta, Bioenergetics 2011, 1807, 829–840.
Journal Article
Cox, N.; Rapatskiy, L.; Su, J.-H.; Pantazis, D. A.; Sugiura, M.; Kulik, L.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. 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 S2 State. Journal of the American Chemical Society 2011, 133, 3635–3648.
Journal Article
Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 2011, 7, 677–684.
Journal Article
Neese, F.; Pantazis, D. A. What is not Required to Make a Single Molecule Magnet. Faraday Discussions 2011, 148, 229–238.
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