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We focus our attention on these properties, which experience significant changes when single nucleic bases join to form base pairs. Such properties are expected to play an important role during the formation of the DNA molecule in its B conformation. All\u2010electron calculations with inclusion of correlation effects were performed according to the local and nonlocal density functional approaches. We compare our results with previous <jats:italic>ab initio<\/jats:italic> and semiempirical values and with available experimental data. Advantages and disadvantages for these density functional\u2010based methods are discussed. We conclude that applications of such models to investigate larger compounds of a similar nature are promising. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150907","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:14Z","timestamp":1104627974000},"page":"981-996","source":"Crossref","is-referenced-by-count":52,"title":["Structural and electronic property changes of the nucleic acid bases upon base pair formation"],"prefix":"10.1002","volume":"15","author":[{"given":"R.","family":"Santamaria","sequence":"first","affiliation":[]},{"given":"A.","family":"V\u00e1zquez","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"issue":"6","key":"e_1_2_1_2_2","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1038\/scientificamerican1283-94","volume":"249","author":"Dickerson R. E.","year":"1983","journal-title":"Sci. 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