Publikationen

Zeitschriftenartikel (34)

2015
Zeitschriftenartikel
England, J.; Bill, E.; Weyhermüller, T.; Neese, F.; Atanasov, M.; Wieghardt, K. Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study. Inorganic Chemistry 2015, 54, 12002–12018.
Zeitschriftenartikel
Krewald, V.; Neese, F.; Pantazis, D. A. Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry 2015, 55, 1219–1232.
Zeitschriftenartikel
Rapatskiy, L.; Ames, W. M.; Pérez-Navarro, M.; Savitsky, A.; Griese, J. J.; Weyhermüller, T.; Shafaat, H. S.; Högbom, M.; Neese, F.; Pantazis, D. A.; Cox, N. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency 17O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry B 2015, 119, 13904–13921.
Zeitschriftenartikel
Meyer, S.; Krahe, O.; Kupper, C.; Klawitter, I.; Demeshko, S.; Bill, E.; Neese, F.; Meyer, F. A trans-1,2 End-On Disulfide-Bridged Iron–Tetracarbene Dimer and Its Electronic Structure. Inorganic Chemistry 2015, 54, 9770–9776.
Zeitschriftenartikel
Stavretis, S. E.; Atanasov, M.; Podlesnyak, A. A.; Hunter, S. C.; Neese, F.; Xue, Z.-L. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings. Inorganic Chemistry 2015, 54, 9790–9801.
Zeitschriftenartikel
Suturina, E. A.; Maganas, D.; Bill, E.; Atanasov, M.; Neese, F. Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2– Single Molecule Magnets: An ab Initio Ligand Field Study. Inorganic Chemistry 2015, 54, 9948–9961.
Zeitschriftenartikel
Beckwith, M. A.; Ames, W.; Vila, F. D.; Krewald, V.; Pantazis, D. A.; Mantel, C.; Pécaut, J.; Gennari, M.; Duboc, C.; Collomb, M.-N.; Yano, J.; Rehr, J. J.; Neese, F.; DeBeer, S. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society 2015, 137, 12815–12834.
Zeitschriftenartikel
Jiang, S.-D.; Maganas, D.; Levesanos, N.; Ferentinos, E.; Haas, S.; Thirunavukkuarasu, K.; Krzystek, J.; Dressel, M.; Bogani, L.; Neese, F.; Kyritsis, P. Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex. Journal of the American Chemical Society 2015, 137, 12923–12928.
Zeitschriftenartikel
Bykov, D.; Neese, F. Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase: Insights from Density Functional Theory Studies. Inorganic Chemistry 2015, 54, 9303–9316.
Zeitschriftenartikel
Thimm, W.; Gradert, C.; Broda, H.; Wennmohs, F.; Neese, F.; Tuczek, F. Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [MoHIPTN3N] Catalyst. Inorganic Chemistry 2015, 54, 9248–9255.
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. Journal of Chemical Theory and Computation 2015, 11, 4054–4063.
Zeitschriftenartikel
Al-Afyouni, M. H.; Suturina, E.; Pathak, S.; Atanasov, M.; Bill, E.; DeRosha, D. E.; Brennessel, W. W.; Neese, F.; Holland, P. L. Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex. Journal of the American Chemical Society 2015, 137, 10689–10699.
Zeitschriftenartikel
Ogata, H.; Krämer, T.; Wang, H.; Schilter, D.; Pelmenschikov, V.; van Gastel, M.; Neese, F.; Rauchfuss, T. B.; Gee, L. B.; Scott, A. D.; Yoda, Y.; Tanaka, Y.; Lubitz, W.; Cramer, S. P. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy. Nature Communications 2015, 6.
Zeitschriftenartikel
Mondal, B.; Neese, F.; Ye, S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorganic Chemistry 2015, 54, 7192–7198.
Zeitschriftenartikel
Sundararajan, M.; Neese, F. Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters. Inorganic Chemistry 2015, 54, 7209–7217.
Zeitschriftenartikel
Gerey, B.; Gennari, M.; Gouré, E.; Pécaut, J.; Blackman, A.; Pantazis, D. A.; Neese, F.; Molton, F.; Fortage, J.; Duboc, C.; Collomb, M.-N. Calcium and heterometallic manganese–calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. Dalton Transactions 2015, 44, 12757–12770.
Zeitschriftenartikel
Pinski, P.; Riplinger, C.; Vallev, E. F.; Neese, F. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. The Journal of Physical Chemistry 2015, 143.
Zeitschriftenartikel
Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics 2015, 113, 1961–1977.
Zeitschriftenartikel
Demel, O.; Pittner, J.; Neese, F. A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method. Journal of Chemical Theory and Computation 2015, 11, 3104–3114.
Zeitschriftenartikel
Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M.; Clérac, R.; Duboc, C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society 2015, 137, 8644–8653.
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