Publikationen von Frank Neese

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)

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

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)

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)

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)

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)

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 (Hg. 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, S. 295 - 326 (Hg. 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, S. 227 - 261 (Hg. Zaleśny; Papadopoulos; Mezey). Springer Science & Business Media (2011)

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

Atanasov, M.; Comba, P.; Daul, C. A.; Neese, F.: 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, S. 411 - 446 (Hg. Boeyens, J. C. A.; Ogilvie, J. F.). Springer, Dordrecht, The Netherlands (2008)

Neese, F.: Quantum Chemical Approaches to Spin-Hamiltonian Parameters. In: Electron Paramagnetic Resonance, Vol. 20, Bd. 20, S. 73 - 95 (Hg. Gilbert, B. C.; Davies, M. B.; Murphy, D. M.). The Royal Society of Chemistry, Cambridge (2007)

Sinnecker, S.; Neese, F.: Theoretical Bioinorganic Spectroscopy. In: Topics in Current Chemistry, Vol. 268: Atomistic Approaches in Modern Biology, Bd. 268, S. 47 - 83 (Hg. Reiher, M.). Springer-Verlag, Berlin (2007)

Neese, F.: Zero‐Field Splitting. In: Calculation of NMR and EPR Parameters: Theory and Applications, S. 541 - 564 (Hg. Kaupp, M.; Bühl, M.; Malkin, V. G.). Wiley-VCH Verlag GmbH & Co. KgaA, Weinheim (2004)

Neese, F.: Applications to EPR in Bioinorganic Chemistry. In: Calculation of NMR and EPR Parameters: Theory and Applications, S. 581 - 591 (Hg. Kaupp, M.; Bühl, M.; Malkin, V. G.). Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim (2004)