Publikationen von Dimitrios A. Pantazis

Pantazis, D. A.; Neese, F.: All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 7 (3), S. 677 - 684 (2011)

Neese, F.; Pantazis, D. A.: What is not required to make a single molecule magnet. Faraday Discussions 148, S. 229 - 238 (2011)

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 132 (40), S. 14239 - 14250 (2010)

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 3 (7), S. 924 - 938 (2010)

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 39 (20), S. 4959 - 4967 (2010)

Derrah, E. J.; Pantazis, D. A.; McDonald, R.; Rosenberg, L.: Concerted [2+2] Cycloaddition of Alkenes to a Ruthenium–Phosphorus Double Bond. Angewandte Chemie International Edition 49 (19), S. 3367 - 3370 (2010)

Orio, M.; Pantazis, D. A.; Neese, F.: Density functional theory. Photosynthesis Research 102 (2-3), S. 443 - 453 (2009)

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 Mn^IV₃O₄ Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties. Inorganic Chemistry 48 (21), S. 10281 - 10288 (2009)

Pantazis, D. A.; Neese, F.: All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 5 (9), S. 2229 - 2238 (2009)

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 11 (31), S. 6788 - 6798 (2009)

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 48 (15), S. 7251 - 7260 (2009)

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 15 (20), S. 5108 - 5123 (2009)

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 4 (9), S. 1449 - 1459 (2008)

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 4 (6), S. 908 - 919 (2008)

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 27 (6), S. 1128 - 1134 (2008)

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, J_CC, Are Reliable Probes for α-C−C Agostic Structures. Organometallics 28 (4), S. 940 - 943 (2008)

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 (7), S. 856 - 858 (2008)

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 (28), S. 3753 - 3758 (2008)

Pantazis, D. A.; Murillo, C. A.; McGrady, J. E.: A re-evaluation of the two-step spin crossover in the trinuclear cation [Co₃(dipyridylamido)₄Cl₂]⁺. Dalton Transactions (5), S. 608 - 614 (2008)

Slattery, J. M.; Fish, C.; Green, M.; Hooper, T. N.; Jeffery, J. C.; Kilby, R. J.; Lynam, J. M.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A. et al.; Willans, C. E.: Evidence for a S_N2‐Type Pathway for Phosphine Exchange in Phosphine–Phosphenium Cations, [R₂P-PR′₃]⁺. Chemistry – A European Journal 13 (24), S. 6967 - 6974 (2007)