Publikationen von Dimitrios A. Pantazis

Zeitschriftenartikel (118)

2012
Zeitschriftenartikel
Sameera, W. M. C.; Pantazis, D. A. A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides. Journal of Chemical Theory and Computation 2012, 8, 2630–2645.
2011
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 2011, 7, 677–684.
Zeitschriftenartikel
Neese, F.; Pantazis, D. A. What is not required to make a single molecule magnet. Faraday Discussions 2011, 148, 229–238.
2010
Zeitschriftenartikel
Boulho, C.; Oulié, P.; Vendier, L.; Etienne, M.; Pimienta, V.; Locati, A.; Bessac, F.; Maseras, F.; Pantazis, D. A.; McGrady, J. E. C−H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium. Journal of the American Chemical Society 2010, 132, 14239–14250.
Zeitschriftenartikel
Lassalle-Kaiser, B.; Hureau, C.; Pantazis, D. A.; Pushkar, Y.; Guillot, R.; Yachandra, V. K.; Yano, J.; Neese, F.; Anxolabéhère-Mallart, E. Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation. Energy & Environmental Science 2010, 3, 924–938.
Zeitschriftenartikel
Pantazis, D. A.; Krewald, V.; Orio, M.; Neese, F. Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism. Dalton Transactions 2010, 39, 4959–4967.
2009
Zeitschriftenartikel
Orio, M.; Pantazis, D. A.; Neese, F. Density functional theory. Photosynthesis Research 2009, 102, 443–453.
Zeitschriftenartikel
Baffert, C.; Orio, M.; Pantazis, D. A.; Duboc, C.; Blackman, A. G.; Blondin, G.; Neese, F.; Deronzier, A.; Collomb, M.-N. Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties. Inorganic Chemistry 2009, 48, 10281–10288.
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 2009, 5, 2229–2238.
Zeitschriftenartikel
Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Lubitz, W.; Messinger, J.; Neese, F. Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties. Physical Chemistry Chemical Physics 2009, 11, 6788–6798.
Zeitschriftenartikel
Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F. Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory. Inorganic Chemistry 2009, 48, 7251–7260.
Zeitschriftenartikel
Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Bill, E.; Lubitz, W.; Messinger, J.; Neese, F. A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II. Chemistry – A European Journal 2009, 15, 5108–5123.
2008
Zeitschriftenartikel
Bühl, M.; Reimann, C.; Pantazis, D. A.; Bredow, T.; Neese, F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation 2008, 4, 1449–1459.
Zeitschriftenartikel
Pantazis, D. A.; Chen, X.-Y.; Landis, C. R.; Neese, F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation 2008, 4, 908–919.
Zeitschriftenartikel
Pantazis, D. A.; McGrady, J. E.; Besora, M.; Maseras, F.; Etienne, M. On the Origin of α- and β-Agostic Distortions in Early-Transition-Metal Alkyl Complexes. Organometallics 2008, 27, 1128–1134.
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