ArticleCalculation of the Total Energy Per Unit Cell and of the Band Structures of the Five Nucleotide Base Stacks Using the Local-density ApproximationLadik, J.J.All-electron first-principles total energy electronic structure calculations were carried out for single chains of four nucleotide base stacks (composed of adenine, thymine, guanine, and cytosine, respectively) in the DNA B conformation (3.36 Angstrom . . .
ArticleMiao, MaoshengThe geometrical structures of the crystalline polyethylene under several different external pressures up to 10 GPa are optimized by a pseudopotential plane wave density functional method. Both local density (LDA) and generalized gradient (GGA) approxi . . .