Coord Chem Rev doi:10 ​1016/​j ​ccr ​2008 ​05 ​014

Coord Chem Rev doi:10.​1016/​j.​ccr.​2008.​05.​014 Akt inhibitor 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, LY3039478 clinical trial 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.​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 Amobarbital 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 PRN1371 chemical structure absorption spectroscopy and time-dependent density-functional calculations. Chem Eur J 13:2783–2797. doi:10.​1002/​chem.

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