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 2010, 39, 4959–4967.

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 2010, 49, 3367–3370.

Orio, M.; Pantazis, D. A.; Neese, F. Density Functional Theory. Photosynthesis Research 2009, 102, 443–453.

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 2009, 48, 10281–10288.

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

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.

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.

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.

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.

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.

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.

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 2008, 28, 940–943.

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.

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.

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 2008, No. 5, 608–614.

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.; Willans, C. E. Evidence for a S_N2‐Type Pathway for Phosphine Exchange in Phosphine–Phosphenium Cations, [R₂P-PR′₃]⁺. Chemistry – A European Journal 2007, 13, 6967–6974.

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 2007, 3, 1329–1336.

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

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 2006, 25, 5990–5995.

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 2006, 45, 6685–6689.