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chapter to be published Nalwa, H. S., Ed.; American Scientific Publishers
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15
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33744798720
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note
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0/e.
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20644438873
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te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
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20
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33744831958
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note
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L) decreases as the bias is increased. The parameters in Table 1 do not show this trend, so heating most likely does not play a substantial role. For a proper description of heating in the molecule/metal system, however, inelastic processes should also be incorporated, which is beyond the scope of the present paper.
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