Publications of Dimitrios A. Pantazis

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), pp. 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), pp. 3367 - 3370 (2010)

Orio, M.; Pantazis, D. A.; Neese, F.: Density functional theory. Photosynthesis Research 102 (2-3), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 6967 - 6974 (2007)

Pantazis, D. A.; McGrady, J. E.; Maseras, F.; Etienne, M.: Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex. Journal of Chemical Theory and Computation 3 (4), pp. 1329 - 1336 (2007)

Derrah, E. J.; Pantazis, D. A.; McDonald, R.; Rosenberg, L.: A Highly Reactive Ruthenium Phosphido Complex Exhibiting Ru−P π-Bonding. Organometallics 26 (6), pp. 1473 - 1482 (2007)

Christmann, U.; Pantazis, D. A.; Benet-Buchholz, J.; McGrady, J. E.; Maseras, F.; Vilar, R.: Synthesis and Computational Studies of Palladium(I) Dimers Pd₂X₂(P^tBu₂Ph)₂ (X = Br, I):  Phenyl versus Halide Bridging Modes. Organometallics 25 (26), pp. 5990 - 5995 (2006)

Fish, C.; Green, M.; Jeffery, J. C.; Kilby, R. J.; Lynam, J. M.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A.; Willans, C. E.: A Main‐Group Analogue of Housene: The Subtle Influence of the Inert‐Pair Effect in Group 15 Clusters. Angewandte Chemie International Edition 45 (40), pp. 6685 - 6689 (2006)