Publikationen von Frank Neese

Sundararajan, M.; Riplinger, C.; Orio, M.; Wennmohs, F.; Neese, F. Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In Encyclopedia of Inorganic Chemistry; John Wiley & Sons: Hoboken, 2009.

Neese, F. Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application; Hanson, G., Berliner, L., Hrsg.; Hanson, G., Berliner, L., Hrsg.; Biological Magnetic Resonance, Vol. 28: High Resolution EPR, Applications to Metalloenzymes and Metals in Medicine; Springer Science +Business Media: New York, 2009; Bd. 28, S 175–229.

Atanasov, M.; Comba, P.; Daul, C. A.; Neese, F. The Ligand-Field Paradigm-Insight into Electronic Properties of Transition-metal Complexes Based on Calculations of Electronic Structure. In Models, Mysteries and Magic of Molecules; Boeyens, J. C. A., Ogilvie, J. F., Hrsg.; Boeyens, J. C. A., Ogilvie, J. F., Hrsg.; Springer: Dordrecht, The Netherlands, 2008; S 411–446.

Neese, F. Quantum Chemical Approaches to Spin-Hamiltonian Parameters; Gilbert, B. C., Davies, M. B., Murphy, D. M., Hrsg.; Gilbert, B. C., Davies, M. B., Murphy, D. M., Hrsg.; Electron Paramagnetic Resonance, Vol. 20; The Royal Society of Chemistry: Cambridge, 2007; Bd. 20, S 73–95.

Sinnecker, S.; Neese, F. Theoretical Bioinorganic Spectroscopy; Reiher, M., Hrsg.; Reiher, M., Hrsg.; Topics in Current Chemistry, Vol. 268: Atomistic Approaches in Modern Biology; Springer-Verlag: Berlin, 2007; Bd. 268, S 47–83.

Neese, F. Zero‐Field Splitting. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Hrsg.; Kaupp, M., Bühl, M., Malkin, V. G., Hrsg.; Wiley-VCH Verlag GmbH & Co. KgaA: Weinheim, 2004; S 541–564.

Neese, F. Applications to EPR in Bioinorganic Chemistry. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Hrsg.; Kaupp, M., Bühl, M., Malkin, V. G., Hrsg.; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2004; S 581–591.

Neese, F.; Munzarová, M. L. Historical Aspects of EPR Parameter Calculations. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Hrsg.; Kaupp, M., Bühl, M., Malkin, V. G., Hrsg.; Wiley-VCH Verlag Gmbh & Co. KGaA: Weinheim, 2004; S 21–32.

Solomon, E. I.; Davis, M. I.; Neese, F.; Pau, M. Y. M. Variable-Temperature Variable-Field Magnetic Circular Dichroism Combined with Electron Paramagnetic Resonance: Polarizations of Electronic Transitions in Solution. In Paramagnetic Resonance of Metallobiomolecules (ACS Symposium Series 858); Telser, J., Hrsg.; Telser, J., Hrsg.; American Chemical Society: Washington DC, 2003; S 328–339.

Neese, F.; Solomon, E. I. Interpretation and Calculation of Spin‐Hamiltonian Parameters in Transition Metal Complexes. In Magnetism: Molecules to Materials IV: Nanosized Magnetic Materials; Miller, J. S., Drillon, M., Hrsg.; Miller, J. S., Drillon, M., Hrsg.; Wiley VCH Verlag GmbH & Co.. KGaA: Weinheim, 2002; S 345–466.

Kroneck, P. M. H.; Kastrau, D. H. W.; Schumacher, W.; Hole, U. H.; Neese, F.; Zumft, W. G. Novel binuclear metal centers in cytochrome c nitrite reductase and nitrous oxide reductase: a spectroscopic and molecular orbital study. In Bioinorganic Chemistry-Transition metals in biology and their coordination chemistry; Trautwein, A. X., Hrsg.; Trautwein, A. X., Hrsg.; Wiley-VCH: Weinheim, 1997; S 710–724.

Schumacher, W.; Neese, F.; Hole, U.; Kroneck, P. M. H. Cytochrome c nitrite reductase and nitrous oxide reductase: Two metallo enzymes of the nitrogen cycle with novel metal sites. In Transition Metals in Microbial Metabolism; Winkelmann, G., Carrano, C. J., Hrsg.; Winkelmann, G., Carrano, C. J., Hrsg.; Harwood Academic Publishers: Amsterdam, 1997; S 329–356.

Kroneck, P. M. H.; Antholine, W. E.; Koteich, H.; Kastrau, D. H. W.; Neese, F.; Zumft, W. G. The EPR-Detectable Copper of Nitrous Oxide Reductase as a Model for Cu_A in Cytochrome c Oxidase: A Multifrequency Electron Paramagnetic Resonance Investigation. In Bioinorganic Chemistry of Copper; Karlin, K. D., Hrsg.; Karlin, K. D., Hrsg.; Chapman and Hall, Inc.: New York, 1993; S 419–426.

Daniel, C.; González, L.; Neese, F. Quantum Theory: The Challenge of Transition Metal Complexes. Physical Chemistry Chemical Physics. Royal Society of Chemistry: Cambridge, England Januar 28, 2021, S 2533–2534.

Neese, F. MQM 2019 Introduction. Molecular Physics. Taylor & Francis: London November 16, 2020.

Meyer, F.; Neese, F. Impact of Modern Spectroscopy in Inorganic Chemistry. Inorganic Chemistry. 19. Aufl. American Chemical Society: Washington, DC Oktober 5, 2020, S 13805–13806.

Fürstner, A.; List, B.; Ritter, T.; Schüth, F.; Neese, F. Walter Thiel (1949–2019). Angewandte Chemie International Edition. Wiley-VCH: Weinheim Januar 20, 2020, S 1382–1383.

Neese, F.; Lang, L.; Chilkuri, V. G. Effective Hamiltonians in Chemistry. Topology, Entanglement, and Strong Correlations. Modeling and Simulation, Vol. 10. Forschungszentrum Jülich: Jülich, Germany 2020.

Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M. Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018). Chemistry – A European Journal. Wiley-VCH: Weinheim Dezember 17, 2018, S 18817–18817.

Neese, F. Quantum Chemistry and EPR Parameters. emagres, The Ultimate Online Resource for NMR, EPR and MRI. John Wiley & Sons: Hoboken März 19, 2017.