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Volumn 108, Issue 16, 1998, Pages 6947-6951

Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate

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EID: 0000092150     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476110     Document Type: Article
Times cited : (39)

References (30)
  • 14
    • 0000128817 scopus 로고    scopus 로고
    • rare gas dimers
    • D. C. Patton, D. V. Porezag, and M. R. Pedersen, Phys. Rev. B 55, 7454 (1997); D. C. Patton and M. R. Pedersen, Phys. Rev. A 56, R2495 (1997) [rare gas dimers].
    • (1997) Phys. Rev. A , vol.56
    • Patton, D.C.1    Pedersen, M.R.2
  • 18
    • 0023977984 scopus 로고
    • semi-empirical calculations
    • See, for example, J. Bicerano and H. A. Clark, Macromolecules 21, 585, 597 (1988) [semi-empirical calculations]; B. C. Laskowski, D. Y. Yoon, D. McLean, R. L. Yaffe, ibid. 21, 1629 (1988) [Hartree-Fock calculations on diphenyl carbonate and diphenylpropane].
    • (1988) Macromolecules , vol.21 , pp. 585
    • Bicerano, J.1    Clark, H.A.2
  • 19
    • 0024032336 scopus 로고
    • Hartree-Fock calculations on diphenyl carbonate and diphenylpropane
    • See, for example, J. Bicerano and H. A. Clark, Macromolecules 21, 585, 597 (1988) [semi-empirical calculations]; B. C. Laskowski, D. Y. Yoon, D. McLean, R. L. Yaffe, ibid. 21, 1629 (1988) [Hartree-Fock calculations on diphenyl carbonate and diphenylpropane].
    • (1988) Macromolecules , vol.21 , pp. 1629
    • Laskowski, B.C.1    Yoon, D.Y.2    McLean, D.3    Yaffe, R.L.4
  • 22
    • 33645426115 scopus 로고
    • N. Troullier and J. M. Martins, Phys. Rev. B 43, 1993 (1991). Pseudopotentials are derived for each xc-functional from atomic computations using the same approximation.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.M.2
  • 24
    • 0003925486 scopus 로고    scopus 로고
    • MPI für Festkörperforschung and IBM Research 1990-97
    • CPMD program version 3.0, J. Hutter et al., MPI für Festkörperforschung and IBM Research 1990-97.
    • CPMD Program Version 3.0
    • Hutter, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.