Publications of Frank Neese

Neese, F.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal−Ligand Covalency. Inorganic Chemistry 1999, 38, 4854–4860.

Neese, F.; Solomon, E. I. MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S ≥ 1/2. Applications to S = 1/2 and S = 5/2. Inorganic Chemistry 1999, 38, 1847–1865.

Neese, F.; Solomon, E. I. Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. Inorganic Chemistry 1998, 37, 6568–6582.

Neese, F.; Solomon, E. I. Detailed Spectroscopic and Theoretical Studies on [Fe(EDTA)(O₂)]^3-:  Electronic Structure of the Side-on Ferric−Peroxide Bond and Its Relevance to Reactivity. Journal of the American Chemical Society 1998, 120, 12829–12848.

Neese, F.; Kappl, R.; Hüttermann, J.; Zumft, W. G.; Kroneck, P. M. H. Probing the Ground State of the Purple Mixed Valence Cu_A Center in Nitrous Oxide Reductase: a CW ENDOR (X-Band) Study of the ⁶⁵Cu, ¹⁵N-Histidine Labeled Enzyme and Interpretation of Hyperfine Couplings by Molecular Orbital Calculations. Journal of Biological Inorganic Chemistry 1998, 3, 53–67.

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.