Publications of Frank Neese

Farrar, J. A.; Grinter, R.; Neese, F.; Nelson, J.; Thomson, A. J. The Electronic Structure of the Mixed-Valence Copper Dimer [Cu₂{N(CH₂CH₂N=CHCH=NCH₂CH₂)₃N}]³⁺. Journal of the Chemical Society, Dalton Transactions 1997, 1997, 4083–4088.

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.

Farrar, J. A.; Neese, F.; Lappalainen, P.; Kroneck, P. H. M.; Saraste, M.; Zumft, W. G.; Thomson, A. J. The Electronic Structure of Cu_A:  A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society 1996, 118, 11501–11514.

Neese, F.; Zumft, W. G.; Antholine, W. E.; Kroneck, P. M. H. The Purple Mixed-Valence Cu_A 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.

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.

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.

Neese, F. The Program EPR. QCPE Bulletin 1995, 15, 5.

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.

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.

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.

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.

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.

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.

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.

Neese, F.; Petrenko, T. Quantum Chemistry and Mössbauer Spectroscopy. In Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Berlin, Heidelberg, 2011; pp 137–199.

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.

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.

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.

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., 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.