Computational Chemistry

(Steven Felgate) #1

  1. (a) Brinck T (1998) In: Parkanyi C (ed) Theoretical organic chemistry. Elsevier, New York.
    (b) Marynick DS (1997) J Comp Chem 18:955

  2. (a) Use of bond orders in deciding if a covalent bond is present: Schleyer PvR, Buzek P,
    M€uller T, Apeloig Y, Siehl H-U (1993) Angew Chem Int Ed Engl 32:1471. (b) Use of bond
    order in estimating progress along a reaction coordinate: Lendvay G (1994) J Phys Chem
    98:6098

  3. Berlin T (1951) J Chem Phys 19:208

  4. Bader RWF (1964) J Am Chem Soc 86:5070

  5. Bader RWF, Beddall PM (1973) J Am Chem Soc 95:305

  6. Bader RWF (1975) Acc Chem Res 8:34

  7. Bader RWF (1985) Acc Chem Res 18:9

  8. Bader RFW (1990) Atoms in molecules. Oxford University Press, Oxford

  9. Bader RWF (1991) Chem Rev 91:893

  10. Popelier PLA (1999) Atoms in molecules: an introduction. Pearson Education, UK

  11. Matta CF, Boyd RJ (eds) (2007) The quantum theory of atoms in molecules: from solid state
    to DNA and drug design. Wiley-VCH, Weinheim

  12. Bader RFW (2007) J Phys Chem A 111:7966

  13. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
    pp 421–423

  14. Bader RFW (1990) Atoms in molecules. Oxford University Press, Oxford, p 240

  15. Bader RFW (1990) Atoms in molecules. Oxford University Press, Oxford, p 75

  16. Jacobsen H (2009) J Comp Chem 30:1093

  17. Grabowski SJ (2007) J Phys Chem A 111:13537

  18. (a) Grabowski SL, Sokalski WA, Leszczynski J (2006) Chem Phys Lett 432:33. (b)
    Grabowski SL (2007) J Phys Chem A 111:13537

  19. Werstiuk NH, Sokol W (2008) Can J Chem 86:737

  20. Vila A, Mosquera RA (2006) J Phys Chem A 110:11752

  21. Lopez JL, Grana AM, Mosquera RA (2009) J Phys Chem A 113:2652

  22. Long review of “Chemical Bonding and Molecular Geometry from Lewis to Electron
    Densities”, Gillespie RJ, Popelier PLA (2001) Oxford University press, New York: Frenking
    G (2003) Angew Chem Int Ed Engl 42:143

  23. Gillespie RJ, Popelier PLA (2003) Angew Chem Int Ed Engl 42:3331

  24. Frenking G (2003) Angew Chem Int Ed Engl 42:3335

  25. Bader RFW (2003) Int J Quant Chem 94:173

  26. Bader RFW, Matta CF (2004) J Phys Chem A 108:8385

  27. Kovacs A, Esterhuysen C, Frenking G (2005) Chem Eur J 11:1813

  28. Bader RFW (2006) Chem Eur J 12:7769

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  30. Matta CF, Herna ́ndez-Trujillo J, Tang T-H, Bader RFW (2003) Chem Eur J 9:1940

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  32. Bader RFW (2006) Chem Eur J 12:2896

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  34. An old classic that is still useful: Jaffe ́HH, Orchin M (1962) Theory and applications of
    ultraviolet spectroscopy. Wiley, New York

  35. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, pp 213–227

  36. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, p 213

  37. Helgaker T, Jaszun ́ski M, Ruud K (1999) Chem Rev 99:293

  38. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, pp 53–54 and 104–105

  39. Cheeseman JR, Trucks GW, Keith TA, Frisch MJ (1996) J Chem Phys 104:5497

  40. Casabianca LB, de Dios AC (2008) J Chem Phys 128:052201


386 5 Ab initio Calculations

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