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Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System

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Computational Science and Its Applications – ICCSA 2005 (ICCSA 2005)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 3480))

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Abstract

The main static features of the dimethylether-Ar cluster have been obtained by fitting spectroscopy measurements (with the support of ab initio calculations). The resulting estimates of the cluster structural features are compared with those obtained from a recently proposed atom-bond pairwise additive formulation of the interaction.

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References

  1. Kesselman, C., Foster, I.: The Grid: Blueprint for a Future Computing Infrastructure. Morgan Kaufmann Publisher, USA (1998); Baker, M., Buyya, R., Laforenza, D.: Grids and Grid Tecnologies for Wide Area Distrbuted Computing Software Practice and Experience, vol. 32 (15). Wiley Press, USA (2000)

    Google Scholar 

  2. Murrell, J.N., Carter, S., Farantos, S.C., Huxley, P., Varandas, A.J.C.: Molecular Potential Energy Surfaces. Wiley, New York (1984)

    Google Scholar 

  3. Albertì, M., Castro, A., Laganá, A., Pirani, F., Porrini, M., Cappelletti, D.: Chem. Phys. Lett., vol. 392, pp. 514–520 (2004)

    Google Scholar 

  4. Pirani, F., Albertì, M., Castro, A., Moix Teixidor, M., Cappelletti, D.: Chem. Phys. Lett., vol. 394, pp. 37–44 (2004)

    Google Scholar 

  5. Ottavini, P., Maris, A., Caminati, W., Tatamitani, Y., Suzuki, Y., Ogata, T., Alonso, J.L.: Chem. Phys. Lett., vol. 361, pp. 341–348 (2002)

    Google Scholar 

  6. Frisch, M.J., et al.: GAUSSIAN 1998, Revision A.7. Gaussian, Inc., Pittsburgh (1998)

    Google Scholar 

  7. Pirani, F., Cappelletti, D., Liuti, G.: Chem. Phys. Lett., vol. 350, pp. 286–296 (2001)

    Google Scholar 

  8. Smith, W., Forester, T.R.: DL_POLY2: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graph. 14(3), 136–141 (1996)

    Article  Google Scholar 

  9. Storchi, L., Manuali, C., Gervasi, O., Vitillaro, G., Laganà, A., Tarantelli, F.: Linear algebra computation benchmarks on a model grid platform. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003. LNCS, vol. 2658, pp. 297–306. Springer, Heidelberg (2003)

    Chapter  Google Scholar 

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© 2005 Springer-Verlag Berlin Heidelberg

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Costantini, A., Laganà, A., Pirani, F., Maris, A., Caminati, W. (2005). Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2005. ICCSA 2005. Lecture Notes in Computer Science, vol 3480. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11424758_109

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  • DOI: https://doi.org/10.1007/11424758_109

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-25860-5

  • Online ISBN: 978-3-540-32043-2

  • eBook Packages: Computer ScienceComputer Science (R0)

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