Publications of Dimitrios A. Pantazis

Journal Article (115)

2011
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.
2010
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
Orio, M.; Pantazis, D. A.; Neese, F. Density Functional Theory. Photosynthesis Research 2009, 102, 443–453.
Journal Article
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.
Journal Article
Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 2009, 5, 2229–2238.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Boulho, C.; Keys, T.; Coppel, Y.; Vendier, L.; Etienne, M.; Locati, A.; Bessac, F.; Maseras, F.; Pantazis, D. A.; McGrady, J. E. C−C Coupling Constants, JCC, Are Reliable Probes for α-C−C Agostic Structures. Organometallics 2008, 28, 940–943.
Journal Article
Butts, C. P.; Green, M.; Hooper, T. N.; Kilby, R. J.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A. 1,2-Diphosphinobenzene as a Synthon for the 1,2,3-Triphospha- and 2-Arsa-1,3-Diphosphaindenyl Anions and a Stable Organo Derivative of the P8 Unit of Hittorf’s Phosphorus. Chemical Communications 2008, No. 7, 856–858.
Journal Article
Fish, C.; Green, M.; Kilby, R. J.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A. Promotion of Phosphaalkyne Cyclooligomerisation by a Sb(v) to Sb(Iii)Redox Process. Dalton Transactions 2008, No. 28, 3753–3758.
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