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Is [FeO](2+) the active center also in iron containing zeolites? A density functional theory study of methane hydroxylation catalysis by Fe-ZSM-5 zeolite.
Inorg Chem. 2010 Apr 19;49(8):3866-80. doi: 10.1021/ic1000073.
Inorg Chem. 2010.
PMID: 20302356
Oxidative properties of FeO2+: electronic structure and solvation effects.
Louwerse MJ, Jan Baerends E.
Louwerse MJ, et al. Among authors: jan baerends e.
Phys Chem Chem Phys. 2007 Jan 7;9(1):156-66. doi: 10.1039/b613182d. Epub 2006 Nov 28.
Phys Chem Chem Phys. 2007.
PMID: 17164898
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Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations.
Neugebauer J, Jan Baerends E, Nooijen M.
Neugebauer J, et al. Among authors: jan baerends e.
J Phys Chem A. 2005 Feb 17;109(6):1168-79. doi: 10.1021/jp0456990.
J Phys Chem A. 2005.
PMID: 16833427
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Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane.
Neugebauer J, Jan Baerends E, Nooijen M, Autschbach J.
Neugebauer J, et al. Among authors: jan baerends e.
J Chem Phys. 2005 Jun 15;122(23):234305. doi: 10.1063/1.1927519.
J Chem Phys. 2005.
PMID: 16008439
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