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Calculation of Molecular Structures on Distributed Computer Systems by Use of Quantum Chemical and Vibrational Spectroscopic Methods

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Software Development in Chemistry 5
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Abstract

Computer-aided molecular modelling and graphics combined with suitable quantum mechanical methods have become powerful tools in structure-oriented research (1).

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References

  1. W Graham Richards (ed) (1989) COMPUTER-AIDED MOLECULAR DESIGN, IBC Technical Services Ltd, London

    Google Scholar 

  2. H Löffler (1988) LOKALE NETZE, Carl Hanser Verlag, München/Wien

    Google Scholar 

  3. PCMODEL by SERENA’SOFTWARE (1987), Bloomington/Indiana

    Google Scholar 

  4. J J Gajewski, K E Gilbert, Comput Chem 9 (3) (1985), 191

    Article  Google Scholar 

  5. M J S Dewar, D H Lo, J Am Chem Soc, 97 (1975).

    Google Scholar 

  6. M J S Dewar, W Thiel, J Am Chem Soc, 99 (1977), 4899

    Article  CAS  Google Scholar 

  7. M J S Dewar, E G Zoebisch, E F Healy, J J P Stewart, J Am Chem Soc 107 (1985), 3902

    Article  CAS  Google Scholar 

  8. C Pisani, R Dovesi, C Roetti HARTREE-FOCK AB INITIO TREATMENT OF CRYSTALLINE SYSTEMS, Springer-Verlag Berlin/Heidelberg 1988

    Google Scholar 

  9. J A Pople, D L Beveridge, APPROXIMATE MOLECULAR ORBITAL THEORY, McGraw Hill Series in Advanced Chemistry, N.Y. (1970)

    Google Scholar 

  10. N L Allinger, J Am Chem Soc 99 (1977), 8127

    Article  CAS  Google Scholar 

  11. H Preut, R Röhrkasten, R P Kreher, Acta crystallographica, in press

    Google Scholar 

  12. W Francke, Univ. of Hamburg, private communication (1990)

    Google Scholar 

  13. J Feder, Ferroelectrics 71 (12) (1976)

    Google Scholar 

  14. E J Samuelsen et al., Physica Scripta 25 (1982), 685

    Article  CAS  Google Scholar 

  15. D Semmingsen, F Hollander, T F Koetzle, J Chem Phys 66 (1977), 4405

    Article  CAS  Google Scholar 

  16. F G Beglin, C B Rose, Spectrochimica Acta V26A (1970), 2293

    Google Scholar 

  17. D Bougeard, A Novak, Solid State Communications V 27 (1978), 453

    Article  CAS  Google Scholar 

  18. ER Lippincott, R Schröder, J Chem Phys 23 (1955), 1099

    Article  CAS  Google Scholar 

  19. JA Neider, R Mead, Computer Journal V7 (1965), 308

    Google Scholar 

  20. A Schardey, H Jacobs, P Bleckmann, to be published

    Google Scholar 

  21. S Göttlicher, B Kieselbach, Acta Cryst A32 (1976), 185

    Google Scholar 

  22. S L Mair, Acta Cryst A34 (1978), 542

    CAS  Google Scholar 

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© 1991 Springer-Verlag Berlin Heidelberg

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Bleckmann, P., Breitenbach, P., Keller, D., Walter, F.H. (1991). Calculation of Molecular Structures on Distributed Computer Systems by Use of Quantum Chemical and Vibrational Spectroscopic Methods. In: Gmehling, J. (eds) Software Development in Chemistry 5. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-76325-0_19

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  • DOI: https://doi.org/10.1007/978-3-642-76325-0_19

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-53532-4

  • Online ISBN: 978-3-642-76325-0

  • eBook Packages: Springer Book Archive

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