Publications of Frank Neese

Hegele, P.; Santhamma, B.; Schnakenburg, G.; Fröhlich, R.; Kataeva, O.; Nieger, M.; Kotsis, K.; Neese, F.; Dötz, K. H.: Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration. Organometallics 29 (23), pp. 6172 - 6185 (2010)

Kossmann, S.; Neese, F.: Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method. The Journal of Physical Chemistry A 114 (43), pp. 11768 - 11781 (2010)

Kollmar, C.; Neese, F.: The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics 108 (19-20), pp. 2449 - 2458 (2010)

Woertink, J. S.; Tian, L.; Maiti, D.; Lucas, H. R.; Himes, R. A.; Karlin, K. D.; Neese, F.; Würtele, C.; Holthausen, M. C.; Bill, E. et al.; Sundermeyer, J.; Schindler, S.; Solomon, E. I.: Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors That Determine the Ground State. Inorganic Chemistry 49 (20), pp. 9450 - 9459 (2010)

Anoop, A.; Thiel, W.; Neese, F.: A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. Journal of Chemical Theory and Computation 6 (10), pp. 3137 - 3144 (2010)

Duboc, C.; Ganyushin, D.; Sivalingam, K.; Collomb, M.-N.; Neese, F.: Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches. The Journal of Physical Chemistry A 114 (39), pp. 10750 - 10758 (2010)

Kochem, A.; Orio, M.; Jarjayes, O.; Neese, F.; Thomas, F.: Unsymmetrical one-electron oxidized Ni(II)–bis(salicylidene) complexes: a protonation-induced shift of the oxidation site. Chemical Communications 46 (36), pp. 6765 - 6767 (2010)

Özbolat‐Schön, A.; Bode, M.; Schnakenburg, G.; Anoop, A.; van Gastel, M.; Neese, F.; Streubel, R.: Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes. Angewandte Chemie International Edition 49 (38), pp. 6894 - 6898 (2010)

Kossmann, S.; Neese, F.: Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. Journal of Chemical Theory and Computation 6 (8), pp. 2325 - 2338 (2010)

Geng, C.; Ye, S.; Neese, F.: Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition 49 (33), pp. 5717 - 5720 (2010)

Lee, N.; Petrenko, T.; Bergmann, U.; Neese, F.; DeBeer, S.: Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy. Journal of the American Chemical Society 132 (28), pp. 9715 - 9727 (2010)

Gennari, M.; Orio, M.; Pécaut, J.; Neese, F.; Collomb, M.-N.; Duboc, C.: Reversible Apical Coordination of Imidazole between the Ni(III) and Ni(II) Oxidation States of a Dithiolate Complex: A Process Related to the Ni Superoxide Dismutase. Inorganic Chemistry 49 (14), pp. 6399 - 6401 (2010)

Radoul, M.; Sundararajan, M.; Potapov, A.; Riplinger, C.; Neese, F.; Goldfarb, D.: Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations. Physical Chemistry Chemical Physics 12 (26), pp. 7276 - 7289 (2010)

Orio, M.; Jarjayes, O.; Kanso, H.; Philouze, C.; Neese, F.; Thomas, F.: X‐Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II). Angewandte Chemie International Edition 49 (29), pp. 4989 - 4992 (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), pp. 924 - 938 (2010)

McNaughton, R. L.; Roemelt, M.; Chin, J. M.; Schrock, R. R.; Neese, F.; Hoffman, B. M.: Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN₃N]MoL Complexes (L = N₂, CO, NH₃). Journal of the American Chemical Society 132 (25), pp. 8645 - 8656 (2010)

Vancoillie, S.; Chalupský, J.; Ryde, U.; Solomon, E. I.; Pierloot, K.; Neese, F.; Rulíšek, L.: Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases. The Journal of Physical Chemistry B 114 (22), pp. 7692 - 7702 (2010)

Maganas, D.; Grigoropoulos, A.; Staniland, S. S.; Chatziefthimiou, S. D.; Harrison, A.; Robertson, N.; Kyritsis, P.; Neese, F.: Tetrahedral and Square Planar Ni[(SPR₂)₂N]₂ complexes, R = Ph & ⁱPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization. Inorganic Chemistry 49 (11), pp. 5079 - 5093 (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), pp. 4959 - 4967 (2010)

van Slageren, J.; Piligkos, S.; Neese, F.: Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ring. Dalton Transactions 39 (20), pp. 4999 - 5004 (2010)