Publications of Frank Neese
All genres
Journal Article (603)
1995
Journal Article
61 (4), pp. 325 - 330 (1995)
TRAPPING OF NITRIC OXIDE FORMED DURING PHOTOLYSIS OF SODIUM NITROPRUSSIDE IN AQUEOUS AND LIPID PHASES: AN ELECTRON SPIN RESONANCE STUDY. Photochemistry and Photobiology
Journal Article
22 (1), pp. 47 - 56 (1995)
Reactions of Nitric Oxide with Nitronyl Nitroxides and Oxygen: Prediction of Nitrite and Nitrate Formation by Kinetic Simulation. Free Radical Research
Journal Article
15 (1), p. 5 (1995)
The Program EPR. QCPE Bulletin Book Chapter (24)
2014
Book Chapter
Oxygen‐evolving Photosystem II. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Eds. Scott, R. A.; Messerschmid, A.; Nicolet, Y.). John Wiley & Sons, Hoboken (2014)
2013
Book Chapter
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)
2012
Book Chapter
143, pp. 149 - 220 (Eds. Mingos, D. M. P.; Day, P.). Springer, Berlin, Heidelberg (2012)
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.
Book Chapter
Schlögl, R.). Walter De Gruyter, Berlin (2012)
4.5 Challenges in Molecular Energy Research. In: Chemical Energy Storage (Ed. 2011
Book Chapter
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)
Book Chapter
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)
Book Chapter
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)
Book Chapter
Quantum Chemistry and Mössbauer Spectroscopy. In: Mössbauer Spectroscopy and Transition Metal Chemistry, pp. 137 - 199. Springer, Berlin, Heidelberg (2011)
Book Chapter
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)
2010
Book Chapter
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)
Book Chapter
62, pp. 301 - 349 (Eds. van Eldik, R.; Harvey, J.). Elsevier, Amsterdam (2010)
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. 2009
Book Chapter
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
28, pp. 175 - 229 (Eds. Hanson, G.; Berliner, L.). Springer Science +Business Media, New York (2009)
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. 2008
Book Chapter
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, pp. 411 - 446 (Eds. Boeyens, J. C. A.; Ogilvie, J. F.). Springer, Dordrecht, The Netherlands (2008)
2007
Book Chapter
20, pp. 73 - 95 (Eds. Gilbert, B. C.; Davies, M. B.; Murphy, D. M.). The Royal Society of Chemistry, Cambridge (2007)
Quantum Chemical Approaches to Spin-Hamiltonian Parameters. In: Electron Paramagnetic Resonance, Vol. 20, Vol.
Book Chapter
268, pp. 47 - 83 (Ed. Reiher, M.). Springer-Verlag, Berlin (2007)
Theoretical Bioinorganic Spectroscopy. In: Topics in Current Chemistry, Vol. 268: Atomistic Approaches in Modern Biology, Vol. 2004
Book Chapter
Bühl, M.; Malkin, V. G.). Wiley-VCH Verlag GmbH & Co. KgaA, Weinheim (2004)
Zero‐Field Splitting. In: Calculation of NMR and EPR Parameters: Theory and Applications, pp. 541 - 564 (Eds. Kaupp, M.;