Coord Chem Rev doi:10.1016/j.ccr.2008.05.014 Selleck AZD1480 Neese F (2008b) Spin Hamiltonian parameters from first principle calculations: theory and application. In: Hanson G, Berliner L (eds) High resolution EPR: applications to metalloenzymes and metals in medicine. Biological magnetic resonance, vol 28. Springer, Berlin, pp 175–232 Neese F, Schwabe T, Grimme
S (2007a) Analytic derivatives for perturbatively corrected “double hybrid” density functionals: theory, implementation, and applications. J Chem Phys 126:124115. doi:10.1063/1.2712433 CrossRefPubMed Neese F, Petrenko T, Ganyushin D, Olbrich G (2007b) Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: multiplets, Nutlin-3a cell line spin-orbit coupling and resonance Raman intensities. Coord Chem Rev 251:288–327. doi:10.1016/j.ccr.2006.05.019 CrossRef Neese F, Wennmohs F, Hansen A, Becker U (2008) Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘Chain-of-Spheres’
algorithm for the Hartree-Fock exchange. Chem Phys doi:10.1016/j.chemphys.2008.10.036 Neugebauer J, Hess BA (2003) Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory. J Chem Phys 118:7215–7225. doi:10.1063/1.check details 1561045 CrossRef Noodleman L (1981) Valence bond description of antiferromagnetic coupling in transition metal dimers. J Chem Phys 74:5737–5743. doi:10.1063/1.440939 CrossRef Noodleman L, Han WG (2006) Structure, redox, pK(a), spin. A golden tetrad
for understanding metalloenzyme energetics and reaction pathways. J Biol Inorg Chem 11:674–694. doi:10.1007/s00775-006-0136-3 CrossRefPubMed Noodleman L, Lovell T, Han WG, Li J, Himo F (2004) Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. Chem Rev 104:459–508. doi:10.1021/cr020625a CrossRefPubMed Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F (2009) A new quantum chemical approach to the magnetic properties of oligonuclear transition metal clusters: application to a model for the tetranuclear manganese cluster of photosystem II. Chem Eur J. doi:10.1002/chem.200802456 AMP deaminase Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, Oxford Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. doi:10.1103/PhysRevLett.77.3865 CrossRefPubMed Ray K, DeBeer George S, Solomon E, Wieghardt K, Neese F (2007) Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. Chem Eur J 13:2783–2797. doi:10.1002/chem.