Publications of Frank Neese

Journal Article (566)

1997
Journal Article
Solomon, E. I.; Zhou, J.; Neese, F.; Pavel, E. G. New Insights from Spectroscopy into the Structure/Function Relationships of Lipoxygenases. Chemistry & Biology 1997, 4, 795–808.
1996
Journal Article
Farrar, J. A.; Neese, F.; Lappalainen, P.; Kroneck, P. H. M.; Saraste, M.; Zumft, W. G.; Thomson, A. J. The Electronic Structure of CuA:  A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society 1996, 118, 11501–11514.
Journal Article
Neese, F.; Zumft, W. G.; Antholine, W. E.; Kroneck, P. M. H. The Purple Mixed-Valence CuA Center in Nitrous-Oxide Reductase:  EPR of the Copper-63-, Copper-65-, and Both Copper-65- and [15N]Histidine-Enriched Enzyme and a Molecular Orbital Interpretation. Journal of the American Chemical Society 1996, 118, 8692–8699.
1995
Journal Article
Singh, R. J.; Hogg, N.; Neese, F.; Joseph, J.; Kalyanaraman, B. TRAPPING OF NITRIC OXIDE FORMED DURING PHOTOLYSIS OF SODIUM NITROPRUSSIDE IN AQUEOUS AND LIPID PHASES: AN ELECTRON SPIN RESONANCE STUDY. Photochemistry and Photobiology 1995, 61, 325–330.
Journal Article
Hogg, N.; Singh, R. J.; Joseph, J.; Neese, F.; Kalyanaraman, B. Reactions of Nitric Oxide with Nitronyl Nitroxides and Oxygen: Prediction of Nitrite and Nitrate Formation by Kinetic Simulation. Free Radical Research 1995, 22, 47–56.
Journal Article
Neese, F. The Program EPR. QCPE Bulletin 1995, 15, 5.

Book Chapter (24)

2014
Book Chapter
Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F. Oxygen‐Evolving Photosystem II. In Encyclopedia of Inorganic and Bioinorganic Chemistry; Scott, R. A., Messerschmid, A., Nicolet, Y., Eds.; Scott, R. A., Messerschmid, A., Nicolet, Y., Series Eds.; John Wiley & Sons: Hoboken, 2014.
2013
Book Chapter
Neese, F. Introduction to Ligand Field Theory. In Practical Approaches to Biological Inorganic Chemistry; Crichton, R. R., Louro, R. O., Eds.; Crichton, R. R., Louro, R. O., Series Eds.; Elsevier: Amsterdam, 2013; pp 23–51.
2012
Book Chapter
Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions; Mingos, D. M. P., Day, P., Eds.; Mingos, D. M. P., Day, P., Series Eds.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Vol. 143, pp 149–220.
Book Chapter
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., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.
2011
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 and Bioinorganic Chemistry; Scott, R. A., Storr, T., Eds.; Scott, R. A., Storr, T., Series Eds.; John Wiley & Sons: Hoboken, 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.
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