Computational Chemistry

(Steven Felgate) #1

  1. (a) Wilson E (1998) Chem Eng News October 19:12; (b) Malakoff D (1998) Science
    282:610; (c) Nobel lecture: Angew Chem Int Ed (1999) 38:1895

  2. Dewar MJS (1992) A semiempirical life. American Chemical Society, Washington, DC

  3. Ref. 24, p 131

  4. Dewar MJS (1975) J Am Chem Soc 97:6591. In response to criticisms of MINDO/3 by Pople
    (Pople JA (1975) J Am Chem Soc 97:5306) and Hehre (Hehre WJ (1975) J Am Chem Soc
    97:5308)

  5. Dewar MJS (1975) Science 187:1037

  6. Halgren TA, Kleier DA, Lipscomb WN (1975) Science 190:591; response: Dewar MJS
    (1975) Science 190:591

  7. Dewar MJS (1983) J Mol Struct 100:41

  8. Dewar MJS, Jie C (1992) Acc Chem Res 25:537

  9. Li Y, Houk KN (1993) J Am Chem Soc 115:7478

  10. Ref. 24, p 125

  11. Bingham RC, Dewar MJS, Lo DH (1975) J Am Chem Soc 97:1285

  12. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ, p 659

  13. Dewar MJS, Klopman G (1967) J Am Chem Soc 89:3089

  14. Baird NC, Dewar MJS (1969) J Chem Phys 50:1262

  15. Clark T (1985) A handbook of computational chemistry. Wiley, New York, Chapter 4

  16. (a) First appearance of MNDO: Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899; (b)
    Results of MNDO calculations on molecules with H, C, N, O: Dewar MJS, Thiel W (1977)
    J Am Chem Soc 99:4907; (c) Results for molecules with B: Dewar MJS, McKee ML (1977) J
    Am Chem Soc 99:5231

  17. Offenhartz PO’D (1970) Atomic and molecular orbital theory. McGraw-Hill, New York,
    p 325 (these matrix elements are zero because the AO functions belong to different symmetry
    species, while the operator (kinetic plus potential energy) is spherically symmetric

  18. Dewar MJS, Thiel W (1977) Theor Chim Acta 46:89

  19. Stewart JJP (1989) J Comp Chem 10:209

  20. Thiel W (1988) Tetrahedron 44:7393

  21. (a) Thiel W, Voityuk AA (1996) J Phys Chem 100:616; (b) Thiel W (1996) Adv Chem Phys
    93:703, in particular 722–725

  22. Lewars E (2008) Modeling marvels. Springer, Amsterdam, Chapter 4

  23. Gorelsky SI (2004). In: McCleverty JA, Meyer TJ (eds) Comprehensive coordination
    chemistry II, vol 2. Elsevier, Amsterdam, p 467

  24. (a) Thiel W (1981) J Am Chem Soc 103:1413; (b) Thiel W (1981) J Am Chem Soc 103:1420;
    (c) Schweig A, Thiel W (1981) J Am Chem Soc 103:1425

  25. (a) Schr€oder S, Thiel W (1985) J Am Chem Soc 107:4422; (b) Schr€oder S, Thiel W (1986)
    J Am Chem Soc 108:7985; (c) Schr€oder S, Thiel W (1986) J Mol Struct (Theochem) 138:141

  26. Bachmann C, Huessian TY, DebuˆF, Monnier M, Pourcin J, Aycard J-P, Bodot H (1990)
    J Am Chem Soc 112:7488

  27. Scott AP, Nobes RH, Schaefer HF, Radom L (1994) J Am Chem Soc 116:10159

  28. Delamere C, Jakins C, Lewars E (2002) Can J Chem 80:94

  29. Fowler JE, Galbraith JM, Vacek G, Schaefer HF (1994) J Am Chem Soc 116:9311

  30. (a) Lewars E (2008) Modeling marvels. Springer, Amsterdam, Chapter 3; (b) Lewars E
    (1983) Chem Rev 83:519

  31. (a) Vacek G, Galbraith JM, Yamaguchi Y, Schaefer HF, Nobes RH, Scott AP, Radom L
    (1994) J Phys Chem 98:8660 (b) Vacek G, Colegrove BT, Schaefer HF (1991) Chem Phys
    Lett 177:468

  32. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK, p 145

  33. Gaussian is available for several operating systems; see Gaussian, Inc., http://www.gaussian.
    com, 340 Quinnipiac St., Bldg. 40, Wallingford, CT 06492, USA. As of mid-2009, the latest
    “full” revision (as distinct from more frequent revisions) of the Gaussian suite of programs was
    Gaussian 09. The name arises from the fact that ab initio basis sets use Gaussian functions


References 439

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