Publikationen von Frank Neese

Zeitschriftenartikel (576)

2000
Zeitschriftenartikel
Neese, F.; Zaleski, J. M.; Zaleski, K. L.; Solomon, E. I.: Electronic Structure of Activated Bleomycin:  Oxygen Intermediates in Heme versus Non-Heme Iron. Journal of the American Chemical Society 122 (47), S. 11703 - 11724 (2000)
Zeitschriftenartikel
Neese, F.: Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters 325 (1-3), S. 93 - 98 (2000)
Zeitschriftenartikel
Charnock, J. M.; Dreusch, A.; Körner, H.; Neese, F.; Nelson, J.; Kannt, A.; Michel, H.; Garner, C. D.; Kroneck, P. M. H.; Zumft, W. G.: Structural investigations of the CuA centre of nitrous oxide reductase from Pseudomonas stutzeri by site‐directed mutagenesis and X‐ray absorption spectroscopy. European Journal of Biochemistry 267 (5), S. 1368 - 1381 (2000)
Zeitschriftenartikel
Solomon, E. I.; Brunold, T. C.; Davis, M. I.; Kemsley, J. N.; Lee, S.-K.; Lehnert, N.; Neese, F.; Skulan, A. J.; Yang, Y.-S.; Zhou, J.: Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 100 (1), S. 235 - 350 (2000)
1999
Zeitschriftenartikel
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 38 (21), S. 4854 - 4860 (1999)
Zeitschriftenartikel
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 38 (8), S. 1847 - 1865 (1999)
1998
Zeitschriftenartikel
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 37 (26), S. 6568 - 6582 (1998)
Zeitschriftenartikel
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 120 (49), S. 12829 - 12848 (1998)
Zeitschriftenartikel
Neese, F.; Kappl, R.; Hüttermann, J.; Zumft, W. G.; Kroneck, P. M. H.: Probing the ground state of the purple mixed valence CuA 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 3 (2), S. 53 - 67 (1998)
1997
Zeitschriftenartikel
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), S. 4083 - 4088 (1997)
Zeitschriftenartikel
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), S. 795 - 808 (1997)
1996
Zeitschriftenartikel
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 118 (46), S. 11501 - 11514 (1996)
Zeitschriftenartikel
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 118 (36), S. 8692 - 8699 (1996)
1995
Zeitschriftenartikel
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), S. 325 - 330 (1995)
Zeitschriftenartikel
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), S. 47 - 56 (1995)
Zeitschriftenartikel
Neese, F.: The Program EPR. QCPE Bulletin 15 (1), S. 5 (1995)

Buchkapitel (24)

2014
Buchkapitel
Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F.: Oxygen‐evolving Photosystem II. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Hg. Scott, R. A.; Messerschmid, A.; Nicolet, Y.). John Wiley & Sons, Hoboken (2014)
2013
Buchkapitel
Neese, F.: Introduction to Ligand Field Theory. In: Practical Approaches to Biological Inorganic Chemistry, S. 23 - 51 (Hg. Crichton, R. R.; Louro, R. O.). Elsevier, Amsterdam (2013)
2012
Buchkapitel
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)
Buchkapitel
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)
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