Computational Chemistry

(Steven Felgate) #1

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  2. Reference 11, Chapter 6

  3. Slater JC (1975) Int J Quantum Chem Symp 9:7

  4. Reviews: (a) Connolly JWD (1977). In: Segal GA (ed) Semiempirical methods of electronic
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  5. Slater JC (1951) Phys Rev 81:385

  6. For a personal history of much of the development of quantum mechanics, with significant
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  7. Reference 13, pp 573–577

  8. Hohenberg P, Kohn W (1964) Phys Rev B 136:864

  9. Reference 11, section 3.4

  10. Kohn W, Sham LJ (1965) Phys Rev A 140:1133

  11. Reference 13, section 13.14

  12. Reference 18, p 241

  13. Reference 11, sections 7.1–7.3

  14. Reference 13, section 11.8

  15. Reference 11, chapter 7

  16. Reference 11, Appendix A

  17. Reference 13, p 580

  18. Merrill GN, Gronert S, Kass SR (1997) J Phys Chem A 101:208

  19. Reference 11, p 185

  20. Genesis 28. 10–12

  21. The concept was apparently first enunciated by J. P. Perdew at the DFT2000 symposium in
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  22. Mattsson AE (2002) Science 298:759

  23. Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, New York,
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  24. Sousa SF, Fernandes OA, Ramos MJ (2007) J Phys Chem A 111:10439

  25. Zhao Y, Truhlar DG (2007) Acc Chem Res 41:157

  26. Riley KE, Op’t Holt BT, Merz KM Jr (2007) J Chem Theory Comput 3:404

  27. Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE, Csonka GI (2005) J Chem
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  28. Kurth S, Perdew JP, Blaha P (1999) Int J Quant Chem 75:889

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  30. Reference 11, pp 173–174

  31. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200

  32. St-Amant A (1996). In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry,
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  33. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ,
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  34. Becke AD (1988) Phys Rev A 38:3098

  35. Head-Gordon M (1996) J Phys Chem 100:13213

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  37. Becke AD (1993) J Chem Phys 98:1372, 5648

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  39. E.g. Perdew JP (1995) Nonlocal density functionals for exchange and correlation: theory and
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References 513

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