Publikationen von Frank Neese

Buchkapitel (24)

2012
Buchkapitel
DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Hrsg.; Schlögl, R., Hrsg.; Walter De Gruyter: Berlin, 2012.
2011
Buchkapitel
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 and Bioinorganic Chemistry; Scott, R. A., Storr, T., Hrsg.; Scott, R. A., Storr, T., Hrsg.; John Wiley & Sons: Hoboken, 2011.
Buchkapitel
Neese, F. First Principles Approach to Spin-Hamiltonian Parameters. In Multifrequency Electron Paramagnetic Resonance: Theory and Applications; Misra, S. K., Hrsg.; Misra, S. K., Hrsg.; Wiley-VCH Verlag GmbH: Weinheim, 2011; S 295–326.
Buchkapitel
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, Hrsg.; Zaleśny, Papadopoulos, Mezey, Hrsg.; Springer Science & Business Media, 2011; S 227–261.
Buchkapitel
Neese, F.; Petrenko, T. Quantum Chemistry and Mössbauer Spectroscopy. In Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Berlin, Heidelberg, 2011; S 137–199.
Buchkapitel
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., Hrsg.; de Visser, S. P., Hrsg.; The Royal Society of Chemistry: London, 2011; S 119–147.
2010
Buchkapitel
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., Hrsg.; Grunenberg, J., Hrsg.; Wiley-VCH Verlag GmbH: Weinheim, 2010; S 63–104.
Buchkapitel
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., Hrsg.; van Eldik, R., Harvey, J., Hrsg.; Advances in Inorganic Chemistry; Elsevier: Amsterdam, 2010; Bd. 62, S 301–349.
2009
Buchkapitel
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.
Buchkapitel
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.
2008
Buchkapitel
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.
2007
Buchkapitel
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.
Buchkapitel
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.
2004
Buchkapitel
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.
Buchkapitel
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.
Buchkapitel
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.
2003
Buchkapitel
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.
2002
Buchkapitel
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.
1997
Buchkapitel
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.
Buchkapitel
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.
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