Publikationen von Frank Neese

Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F.: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions. In: Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II, Bd. 143, S. 149 - 220 (Hg. Mingos, D. M. P.; Day, P.). Springer, Berlin, Heidelberg (2012)

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 (Hg. Schlögl, R.). Walter De Gruyter, Berlin (2012)

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 (Hg. Scott, R. A.; Storr, T.). John Wiley & Sons, Hoboken (2011)

Neese, F.: First Principles Approach to Spin-Hamiltonian Parameters. In: Multifrequency Electron Paramagnetic Resonance: Theory and Applications, S. 295 - 326 (Hg. Misra, S. K.). Wiley-VCH Verlag GmbH, Weinheim (2011)

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, S. 227 - 261 (Hg. Zaleśny; Papadopoulos; Mezey). Springer Science & Business Media (2011)

Neese, F.; Petrenko, T.: Quantum Chemistry and Mössbauer Spectroscopy. In: Mössbauer Spectroscopy and Transition Metal Chemistry, S. 137 - 199. Springer, Berlin, Heidelberg (2011)

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, S. 119 - 147 (Hg. de Visser, S. P.). The Royal Society of Chemistry, London (2011)

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, S. 63 - 104 (Hg. Grunenberg, J.). Wiley-VCH Verlag GmbH, Weinheim (2010)

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. In: Advances in Inorganic Chemistry, Bd. 62, S. 301 - 349 (Hg. van Eldik, R.; Harvey, J.). Elsevier, Amsterdam (2010)

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. In: Biological Magnetic Resonance, Vol. 28: High Resolution EPR, Applications to Metalloenzymes and Metals in Medicine, Bd. 28, S. 175 - 229 (Hg. Hanson, G.; Berliner, L.). Springer Science +Business Media, New York (2009)

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, S. 411 - 446 (Hg. Boeyens, J. C. A.; Ogilvie, J. F.). Springer, Dordrecht, The Netherlands (2008)

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

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

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

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

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

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), S. 328 - 339 (Hg. Telser, J.). American Chemical Society, Washington DC (2003)

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, S. 345 - 466 (Hg. Miller, J. S.; Drillon, M.). Wiley VCH Verlag GmbH & Co.. KGaA, Weinheim (2002)

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, S. 710 - 724 (Hg. Trautwein, A. X.). Wiley-VCH, Weinheim (1997)