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We propose that inhomogeneity of the film workfunction affecting chemical charge transfer between gold and Raman probe molecule is associated with the SERS intensity varying across the surface.
While Raman spectroscopy is sensitive and non-destructive, its validity towards precise quantification of chemical charge doping has not been tested.
The main characteristics of the polymers used as the matrices for in situ AgNP syntheses are drawn in Table 1, where I = M w/M n, the polydispersity index; R g, the radius of gyration; and A, the chemical charge fraction of polyelectrolytes obtained by alkaline hydrolysis of polyacrylamide.
It is undoubtedly that a higher chemical charge will cause degradation of polysaccharides.
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Calculation of quantum mechanical charges using the recent linear scaling Mozyme functionality of MOPAC2009 [23] allows us to calculate quantum chemical charges on protein atoms, as well.
Additionally, X-ray diffraction confirmed that the chemical charging process with dissolved oxygen is accompanied by a crystal structure change with the emission of protons and electrons from MnOOH in the same manner as in the electrochemical charging process.
Electrochemical characterization and X-ray diffraction were carried out to measure the amount of charge and the changes in the crystal structure before and after the chemical charging process.
The chemical charges, reaction temperature, and duration of different pretreatments are listed in Table 1.
The results obtained from the chemical charge/electrochemical discharge experiments indicate that the dissolved oxygen in the alkaline solution can chemically charge the discharged electrode.
For docking calculations quantum chemical partial charge calculation as a routine was only used for ligands so far.
For example, annotating a model with ChEBI identifiers allows chemical formulae, charge and structural information to be accessed automatically [21].
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