Browsing by Subject "ab initio"

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Ab initio total energy calculations of copper nitride: the effect of lattice parameters and Cu content in the electronic properties

Moreno-Armenta, MG; Martínez-Ruiz, A; Takeuchi, N (2004)

We have studied the structural and electronic properties of bulk copper nitride by performing first principles total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method. In our ...
Isomers of adenine

Vega, J; Michaelian, K; Garzon, IL; Beltran, MR; Hernández, L (1999)

Adenine is one of the four principle bases of nucleic acid, the essential molecule of life and evolution. Apparently, only one configuration of adenine exists in nature giving it unique chemical and biological properties. ...
Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon

Alvarez-Ramirez, F; Valladares, AA; Valladares, A; Valladares, RM (2006)

Using a 216-atom amorphous periodic cubic supercell generated with the ab initio 'undermelt-quench' procedure previously reported, we have undertaken the study of vibrational properties of pure amorphous silicon, a-Si, ...

Now showing items 1-3 of 3

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