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Calculation of the band structure of polyguanilic acid in the presence of water and ions
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10.1063/1.2752806
/content/aip/journal/jcp/127/5/10.1063/1.2752806
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/5/10.1063/1.2752806

Figures

Image of FIG. 1.
FIG. 1.

The unit cell of polyguanilic acid together with the water structure around it (13 molecules) and the position of the ion.

Image of FIG. 2.
FIG. 2.

The chemical formula of the cytidine nucleotide.

Image of FIG. 3.
FIG. 3.

The positions of the valence and conduction bands together with the three unfilled impurity bands and the highest lying filled dominantly phosphate-type band in polyguanilic acid in the presence of water and ions.

Tables

Generic image for table
Table I.

The physically interesting bands of polyguanilic acid in the presence of water. In the first column the role of the bands are indicated, and in the second one the positions of their upper limits (u.l.) and of the lower limits (l.l.) (all in eV s) are given with the corresponding values and the bandwidths (again in eV s). In the third column the origins of the bands are indicated.

Generic image for table
Table II.

Gianolo and Clementi’s HF highest unoccupied molecular orbital–lowest unoccupied molecular orbital energy difference of a single guanine molecule scaled down with the help of the experimental value, the fundamental gaps of a guanine stack, and of polyguanilic acid in the absence and presence of water, respectively (in eV s).

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/content/aip/journal/jcp/127/5/10.1063/1.2752806
2007-08-03
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of the band structure of polyguanilic acid in the presence of water and Na+ ions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/5/10.1063/1.2752806
10.1063/1.2752806
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