Publikationen

Ratzke, W.; Schmitt, L.; Matsuoka, H.; Bannwarth, C.; Retegan, M.; Bange, S.; Klemm, P.; Neese, F.; Grimme, S.; Schiemann, O.; Lupton, J. M.; Höger, S. Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes. The Journal of Physical Chemistry Letters 2016, 7, 4802–4808.

Wang, C.-C.; Chang, H.-C.; Lai, Y.-C.; Fang, H.; Li, C.-C.; Hsu, H.-K.; Li, Z.-Y.; Lin, T.-S.; Kuo, T.-S.; Neese, F.; Ye, S.; Chiang, Y.-W.; Tsai, M.-L.; Liaw, W.-F.; Lee, W.-Z. A Structurally Characterized Nonheme Cobalt–Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction. Journal of the American Chemical Society 2016, 138, 14186–14189.

Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J.; Meyer, F.; Neese, F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex. Journal of the American Chemical Society 2016, 138, 14312–14325.

Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F. Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 2016, 7, 4207–4212.

Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F. Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2016, 12, 4778–4792.

Mondal, B.; Roy, L.; Neese, F.; Ye, S. High‐Valent Iron‐Oxo and ‐Nitrido Complexes: Bonding and Reactivity. Israel Journal of Chemistry 2016, 56, 763–777.

Das, R.; Neese, F.; van Gastel, M. Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences. Physical Chemistry Chemical Physics 2016, 18, 24681–24692.

Datta, D.; Kossmann, S.; Neese, F. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics 2016, 145, 114101.

Chu, W.-Y.; Gilbert-Wilson, R.; Rauchfuss, T. B.; van Gastel, M.; Neese, F. Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis. Organometallics 2016, 35, 2900–2914.

Sivalingam, K.; Krupicka, M.; Auer, A. A.; Neese, F. Comparison of fully internally and strongly contracted multireference configuration interaction procedures. The Journal of Chemical Physics 2016, 145, 054104.

Dutta, A. K.; Neese, F.; Izsák, R. Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics 2016, 145, 034102.

Tamanaha, E.; Zhang, B.; Guo, Y.; Chang, W.-chen; Barr, E. W.; Xing, G.; St. Clair, J.; Ye, S.; Neese, F.; Bollinger Jr., J. M.; Krebs, C. Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. Journal of the American Chemical Society 2016, 138, 8862–8874.

Maganas, D.; Trunschke, A.; Schlögl, R.; Neese, F. A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. Faraday Discussions 2016, 188, 181–197.

Rokhsana, D.; Large, T. A. G.; Dienst, M. C.; Retegan, M.; Neese, F. A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase. Journal of Biological Inorganic Chemistry 2016, 21, 491–499.

Mondal, B.; Neese, F.; Ye, S. Toward Rational Design of 3d Transition Metal Catalysts for CO₂ Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorganic Chemistry 2016, 55, 5438–5444.

Isegawa, M.; Neese, F.; Pantazis, D. A. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches. Journal of Chemical Theory and Computation 2016, 12, 2272–2284.

Aravena, D.; Atanasov, M.; Neese, F. Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory. Inorganic Chemistry 2016, 55, 4457–4469.

Hugenbruch, S.; Shafaat, H. S.; Krämer, T.; Delgado-Jaime, M. U.; Weber, K.; Neese, F.; Lubitz, W.; DeBeer, S. In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes. Physical Chemistry Chemical Physics 2016, 18, 10688–10699.

Krewald, V.; Neese, F.; Pantazis, D. A. Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues. Physical Chemistry Chemical Physics 2016, 18, 10739–10750.

Christian, G. J.; Neese, F.; Ye, S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 2016, 55, 3853–3864.