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 (21), pp. 4083 - 4088 (1997)

Solomon, E. I.; Zhou, J.; Neese, F.; Pavel, E. G.: New insights from spectroscopy into the structure/function relationships of lipoxygenases. Chemistry & Biology 4 (11), pp. 795 - 808 (1997)

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 118 (46), pp. 11501 - 11514 (1996)

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 118 (36), pp. 8692 - 8699 (1996)

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 61 (4), pp. 325 - 330 (1995)

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 22 (1), pp. 47 - 56 (1995)

Neese, F.: The Program EPR. QCPE Bulletin 15 (1), p. 5 (1995)

Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F.: Oxygen‐evolving Photosystem II. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Eds. Scott, R. A.; Messerschmid, A.; Nicolet, Y.). John Wiley & Sons, Hoboken (2014)

Neese, F.: Introduction to Ligand Field Theory. In: Practical Approaches to Biological Inorganic Chemistry, pp. 23 - 51 (Eds. Crichton, R. R.; Louro, R. O.). Elsevier, Amsterdam (2013)

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, Vol. 143, pp. 149 - 220 (Eds. 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 (Ed. 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 (Eds. 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, pp. 295 - 326 (Ed. 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, pp. 227 - 261 (Eds. Zaleśny; Papadopoulos; Mezey). Springer Science & Business Media (2011)

Neese, F.; Petrenko, T.: Quantum Chemistry and Mössbauer Spectroscopy. In: Mössbauer Spectroscopy and Transition Metal Chemistry, pp. 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, pp. 119 - 147 (Ed. 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, pp. 63 - 104 (Ed. 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, Vol. 62, pp. 301 - 349 (Eds. 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, Vol. 28, pp. 175 - 229 (Eds. Hanson, G.; Berliner, L.). Springer Science +Business Media, New York (2009)