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31 Oct 2002: J. Quantum Chem. 65, 453 (1997). 24.

11 May 2002: Yun et al. [19]. 1991. Seebeck(e). Open and closed. 0.01. 0.24, 500. ... Flow-type(d). closed. 0.1. 1.2, 440. Ota et al. [24]. 1992. Flow-type.

31 Oct 2002: 24). where. is the weight associated with each grid point. Here a contravariant-to-covariant tensor correction is needed when this gradient is used to calculate the search direction during a ... restricted to its spherical region. For this reason in

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29 Oct 2002: Next: About this document. Up: Total-energy calculations on a Previous: Basis for the fine. Bibliography. Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., and Joannopolous, J. D.,. Rev. Mod. Phys. 64 (1992) 1045. Kohn, W. and Sham, L. J.,.

28 Oct 2002: Next: Why boron nitride polymers? Up: Material design from first Previous: Material design from first. Introduction. Recent advances in synthesis and nanofabrication technologies have dramatically broadened the range of materials that can be

31 Oct 2002: Johns Hopkins University Press, Baltimore, 1996). 24.

28 Oct 2002: BN systems. Benzene. 2.24. 1.99. Borazine. PPV. 2.22. 1.98. PVB. PPP.

29 Oct 2002: Our implementation follows the simplified version of Millam and Scuseria [24].

28 Oct 2002: Springborg M 2001 Chem. Phys. Lett. 339, 389. 24. ... Paine RT and Sneddon LG 1994 CHEMTECH 24 29. 35.