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Volumn 108, Issue 52, 2004, Pages 11679-11683

Molecular prototypes for simple SiO 2 potentials

Author keywords

[No Author keywords available]

Indexed keywords

INTERIONIC PAIRS; MATERIAL SIMULATION; MOLECULAR POTENTIALS; VIBRATIONAL FREQUENCIES;

EID: 11344254411     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047666q     Document Type: Article
Times cited : (7)

References (38)
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  • 3
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    • Of course, there are ways of incorporating quantum mechanics explicitly in molecular dynamics simulations of materials, but these are far more costly computationally. Two examples are: Ye, L.; Cheng, H.-P. J. Chem. Phys. 1998, 108, 2015. Car, R.: Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
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    • and references therein
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    • Trachenko, K.1    Dove, M.T.2
  • 11
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    • and references therein
    • Examples include: Trachenko, K.; Dove, M. T. J. Phys.: Condens. Matter 2002, 14, 7449 and references therein. Benoit, M.; Ispas, S.; Jund, P.; Jullien, R. Eur. Phys. J. 2000, B 13, 631 and references therein, plus references in Huang and Kieffer, ref 5, and those discussed by Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 117, 8898.
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  • 12
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    • Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
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