Publications of Frank Neese

Caldararu, O.; Olsson, M. A.; Riplinger, C.; Neese, F.; Ryde, U.: Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design 31 (1), pp. 87 - 106 (2017)

Ratzke, W.; Schmitt, L.; Matsuoka, H.; Bannwarth, C.; Retegan, M.; Bange, S.; Klemm, P.; Neese, F.; Grimme, S.; Schiemann, O. et al.; 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 7 (22), pp. 4802 - 4808 (2016)

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. et al.; 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 138 (43), pp. 14186 - 14189 (2016)

Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J. et al.; 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 138 (43), pp. 14312 - 14325 (2016)

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 7 (20), pp. 4207 - 4212 (2016)

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 12 (10), pp. 4778 - 4792 (2016)

Mondal, B.; Roy, L.; Neese, F.; Ye, S.: High‐Valent Iron‐Oxo and ‐Nitrido Complexes: Bonding and Reactivity. Israel Journal of Chemistry 56 (9-10), pp. 763 - 77 (2016)

Das, R.; Neese, F.; van Gastel, M.: Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences. Physical Chemistry Chemical Physics 18 (35), pp. 24681 - 24692 (2016)

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 145 (11), 114101 (2016)

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 35 (17), pp. 2900 - 2914 (2016)

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 145 (5), 054104 (2016)

Dutta, A. K.; Neese, F.; Izsák, R.: Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics 145 (3), 034102 (2016)

Tamanaha, E.; Zhang, B.; Guo, Y.; Chang, W.-c.; Barr, E. W.; Xing, G.; St. Clair, J.; Ye, S.; Neese, F.; Bollinger Jr., J. M. et al.; Krebs, C.: Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. Journal of the American Chemical Society 138 (28), pp. 8862 - 8874 (2016)

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 188, pp. 181 - 197 (2016)

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 21 (4), pp. 491 - 499 (2016)

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 55 (11), pp. 5438 - 5444 (2016)

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 12 (5), pp. 2272 - 2284 (2016)

Aravena, D.; Atanasov, M.; Neese, F.: Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory. Inorganic Chemistry 55 (9), pp. 4457 - 4469 (2016)

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 18 (16), pp. 10688 - 10699 (2016)

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 18 (16), pp. 10739 - 10750 (2016)