ListarQFA_Articles por tema "ab initio calculations"
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Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations
Wiley (2013-11-20)In Nature, the family of copper monooxygenases comprised of peptidylglycine α-hydroxylating monooxygenase (PHM), dopamine β-monooxygenase (DβM), and tyramine β-monooxygenase (TβM) is known to perform dioxygen-dependent ... -
Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation.
© American Institute of Physics (2011-08)By combining experimental techniques such as x-ray diffraction, Fourier transform Raman, ultraviolet-visible, x-ray absorption near edge structure, extended x-ray absorption fine structure spectroscopy, and theoretical ...