Scientific Publications

Bistoni, G.; Belpassi, L.; Tarantelli, F.; Pirani, F.; Cappelletti, D.: Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes. The Journal of Physical Chemistry A 115 (51), pp. 14657 - 14666 (2011)

Petuškova, J.; Patil, M.; Holle, S.; Lehmann, C. W.; Thiel, W.; Alcarazo, M.: Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L₃P]³⁺. Journal of the American Chemical Society 133 (51), pp. 20758 - 20760 (2011)

Sproules, S.; Weyhermüller, T.; Goddard, R.; Wieghard, K.: The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating Covalency. Inorganic Chemistry 50 (24), pp. 12623 - 12631 (2011)

Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F.: Theoretical Evaluation of Structural Models of the S₂ State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions. Journal of the American Chemical Society 133 (49), pp. 19743 - 19757 (2011)

Hoyle, M.-A. M.; Pantazis, D. A.; Burton, H. M.; McDonald, R.; Rosenberg, L.: Benzonitrile Adducts of Terminal Diarylphosphido Complexes: Preparative Sources of “Ru═PR₂”. Organometallics 30 (23), pp. 6458 - 6465 (2011)

Riplinger, C.; Neese, F.: The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem 12 (17), pp. 3192 - 3203 (2011)

Hansen, A.; Liakos, D. G.; Neese, F.: Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals. The Journal of Chemical Physics 135 (21), 214102 (2011)

Surawatanawong, P.; Sproules, S.; Neese, F.; Wieghardt, K.: Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L₂]^z (z = 1+, 0, 1–, 2–,3–; L = Dithiolene). Inorganic Chemistry 50 (23), pp. 12064 - 12074 (2011)

Lehr, K.; Mariz, R.; Leseurre, L.; Gabor, B.; Fürstner, A.: Total Synthesis of Tulearin C. Angewandte Chemie International Edition 50 (48), pp. 11373 - 11377 (2011)

Müller, S.; Webber, M. J.; List, B.: The Catalytic Asymmetric Fischer Indolization. Journal of the American Chemical Society 133 (46), pp. 18534 - 18537 (2011)

Hintermair, U.; Roosen, C.; Kaever, M.; Kronenberg, H.; Thelen, R.; Aey, S.; Leitner, W.; Greiner, L.: A Versatile Lab to Pilot Scale Continuous Reaction System for Supercritical Fluid Processing. Organic Process Research & Development 15 (6), pp. 1275 - 1280 (2011)

Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S.: X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 334 (6058), pp. 974 - 977 (2011)

Morandi, B.; Carreira, E. M.: Expedient Preparation of Trifluoromethyl-Substituted Benzofuranols. Organic Letters 13 (22), pp. 5984 - 5985 (2011)

vom Stein, T.; Grande, P. M.; Leitner, W.; Domínguez de María, P.: Iron-Catalyzed Furfural Production in Biobased Biphasic Systems: From Pure Sugars to Direct Use of Crude Xylose Effluents as Feedstock. ChemSusChem: chemistry & sustainability, energy & materials 4 (11), pp. 1592 - 1594 (2011)

Chandrasekaran, P.; Stieber, S. C. E.; Collins, T. J.; Que, Jr., L.; Neese, F.; DeBeer, S.: Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory. Dalton Transactions 40 (42), pp. 11070 - 11079 (2011)

Lee, E.; Kamlet, A. S.; Powers, D. C.; Neumann, C. N.; Boursalian, G. B.; Furuya, T.; Choi, D. C.; Hooker, J. M.; Ritter, T.: A Fluoride-Derived Electrophilic Late-Stage Fluorination Reagent for PET Imaging. Science 334 (6056), pp. 639 - 642 (2011)

Spallek, M. J.; Stockinger, S.; Goddard, R.; Rominger, F.; Trapp, O.: Bulky and Modular 3,3′-Bipyrazoles as Ligands: Synthesis, Characterization, and Catalytic Activity of Pd Complexes. European Journal of Inorganic Chemistry (32), p. 5014-5024 (2011)

Beckmann, U.; Eichberger, E.; Rufińska, A.; Sablong, R.; Kläui, W.: Nickel(II) catalysed co-polymerisation of CO and ethene: Formation of polyketone vs. polyethylene - The role of co-catalysts. Journal of Catalysis 283 (2), pp. 143 - 148 (2011)

Antony, J.; Grimme, S.; Liakos, D. G.; Neese, F.: Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods. The Journal of Physical Chemistry A 115 (41), pp. 11210 - 11220 (2011)

Gennari, M.; Retegan, M.; DeBeer, S.; Pécaut, J.; Neese, F.; Collomb, M.-N.; Duboc, C.: Experimental and Computational Investigation of Thiolate Alkylation in Ni^II and Zn^II Complexes: Role of the Metal on the Sulfur Nucleophilicity. Inorganic Chemistry 50 (20), pp. 10047 - 10055 (2011)