Publications of Frank Neese

Book Chapter (24)

2011
Book Chapter
Neese, F. First Principles Approach to Spin-Hamiltonian Parameters. In Multifrequency Electron Paramagnetic Resonance: Theory and Applications; Misra, S. K., Ed.; Misra, S. K., Series ed.; Wiley-VCH Verlag GmbH: Weinheim, 2011; pp 295–326.
Book Chapter
Neese, F. Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods. In Linear-Scaling Techniques in Computational Chemistry and Physics; Zaleśny, Papadopoulos, Mezey, Eds.; Zaleśny, Papadopoulos, Mezey, Series Eds.; Springer Science & Business Media, 2011; pp 227–261.
Book Chapter
Neese, F.; Petrenko, T. Quantum Chemistry and Mössbauer Spectroscopy. In Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Berlin, Heidelberg, 2011; pp 137–199.
Book Chapter
Ye, S.; Christian, G. J.; Geng, C.; Neese, F. Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics. In Iron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature; de Visser, S. P., Ed.; de Visser, S. P., Series ed.; The Royal Society of Chemistry: London, 2011; pp 119–147.
2010
Book Chapter
Cimino, P.; Neese, F.; Barone, V. Calculation of Magnetic Tensor and EPR Spectra for Free Radicals in Different Environments. In Computational Spectroscopy: Methods, Experiments and Applications; Grunenberg, J., Ed.; Grunenberg, J., Series ed.; Wiley-VCH Verlag GmbH: Weinheim, 2010; pp 63–104.
Book Chapter
Neese, F.; Ames, W.; Christian, G.; Kampa, M.; Liakos, D. G.; Pantazis, D. A.; Roemelt, M.; Surawatanawong, P.; Shengfa, Y. E. Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties; van Eldik, R., Harvey, J., Eds.; van Eldik, R., Harvey, J., Series Eds.; Advances in Inorganic Chemistry; Elsevier: Amsterdam, 2010; Vol. 62, pp 301–349.
2009
Book Chapter
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.
Book Chapter
Neese, F. Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application; Hanson, G., Berliner, L., Eds.; Hanson, G., Berliner, L., Series Eds.; Biological Magnetic Resonance, Vol. 28: High Resolution EPR, Applications to Metalloenzymes and Metals in Medicine; Springer Science +Business Media: New York, 2009; Vol. 28, pp 175–229.
2008
Book Chapter
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., Eds.; Boeyens, J. C. A., Ogilvie, J. F., Series Eds.; Springer: Dordrecht, The Netherlands, 2008; pp 411–446.
2007
Book Chapter
Neese, F. Quantum Chemical Approaches to Spin-Hamiltonian Parameters; Gilbert, B. C., Davies, M. B., Murphy, D. M., Eds.; Gilbert, B. C., Davies, M. B., Murphy, D. M., Series Eds.; Electron Paramagnetic Resonance, Vol. 20; The Royal Society of Chemistry: Cambridge, 2007; Vol. 20, pp 73–95.
Book Chapter
Sinnecker, S.; Neese, F. Theoretical Bioinorganic Spectroscopy; Reiher, M., Ed.; Reiher, M., Series ed.; Topics in Current Chemistry, Vol. 268: Atomistic Approaches in Modern Biology; Springer-Verlag: Berlin, 2007; Vol. 268, pp 47–83.
2004
Book Chapter
Neese, F. Zero‐Field Splitting. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Kaupp, M., Bühl, M., Malkin, V. G., Series Eds.; Wiley-VCH Verlag GmbH & Co. KgaA: Weinheim, 2004; pp 541–564.
Book Chapter
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., Eds.; Kaupp, M., Bühl, M., Malkin, V. G., Series Eds.; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2004; pp 581–591.
Book Chapter
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., Eds.; Kaupp, M., Bühl, M., Malkin, V. G., Series Eds.; Wiley-VCH Verlag Gmbh & Co. KGaA: Weinheim, 2004; pp 21–32.
2003
Book Chapter
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., Ed.; Telser, J., Series ed.; American Chemical Society: Washington DC, 2003; pp 328–339.
2002
Book Chapter
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., Eds.; Miller, J. S., Drillon, M., Series Eds.; Wiley VCH Verlag GmbH & Co.. KGaA: Weinheim, 2002; pp 345–466.
1997
Book Chapter
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., Ed.; Trautwein, A. X., Series ed.; Wiley-VCH: Weinheim, 1997; pp 710–724.
Book Chapter
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., Eds.; Winkelmann, G., Carrano, C. J., Series Eds.; Harwood Academic Publishers: Amsterdam, 1997; pp 329–356.
1993
Book Chapter
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 CuA in Cytochrome c Oxidase: A Multifrequency Electron Paramagnetic Resonance Investigation. In Bioinorganic Chemistry of Copper; Karlin, K. D., Ed.; Karlin, K. D., Series ed.; Chapman and Hall, Inc.: New York, 1993; pp 419–426.

Other (9)

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