Computational Chemistry

(Steven Felgate) #1

  1. Rablen PR (2000) J Am Chem Soc 122:357

  2. Holt J, Karty JM (2001) J Am Chem Soc 123:9564

  3. Exner O, Cˇa ́rsky P (2003) J Am Chem Soc 125:2795

  4. van Alem K, Lodder G, Zuilhof H (2002) J Phys Chem A 106:10681

  5. Shaik S (2007) New J Chem 31:2015

  6. (a) Reviews: (2005) Chem Rev 105(10), whole issue; (2001) Chem Rev 101(5), whole issue.
    (b) Minkin VI, Glukhovtsev MN, Simkin B Ya (1994) Aromaticity and antiaromaticity.
    Wiley, New York. (c) Glukhovtsev M (1997) Chem Educ 74:132. (d) Schleyer PvR, Jiao H
    (1996) Pure Appl Chem 68:209. (e) Lloyd D (1996) J Chem Inf Comput Sci 36:442

  7. (a) Angeli C, Malrieu J-P (2008) J Phys Chem A 112:11481. (b) Jug K, Hiberty PC, Shaik S
    (2001) Chem Rev 101:1477. (c) Maksic ́ZB, Baric ́D, Petanjek I (2000) J Phys Chem A
    104:10873. (d) Mulder JJ (1998) J Chem Ed 75:594. (e) Shurki A, Shaik S (1997) Ang Chem
    Int Ed Engl 36:2205. (f) Hiberty PC, Danovich D, Shurki A, Shaik S (1995) J Am Chem Soc
    117:7760. (g) For skepticism about this demotion of the role of thepelectrons in imposingD6h
    symmetry on benzene: Ichikawa H, Kagawa H (1995) J Phys Chem 99:2307; Glendening ED,
    Faust R, Streitwieser A, Vollhardt KPC, Weinhold F (1993) J Am Chem Soc 115:10952

  8. (a) Review: Williams RV (2001) Chem Rev 101:1185. (b) Minkin VI, Glukhovtsev MN,
    Simkin B Ya (1994) Aromaticity and antiaromaticity, Wiley, New York. (c) Glukhovtsev M
    (1997) Chem Educ 74:132. (d) Schleyer PvR, Jiao H (1996) Pure Appl Chem 68:209. (e)
    Lloyd D (1996) J Chem Inf Comput Sci 36:442

  9. Woodward RB, Fukunaga T, Kelly RC (1964) J Am Chem Soc 86:3162

  10. Liebman JF, Paquette LA, Peterson JR, Rogers DW (1986) J Am Chem Soc 108:8267

  11. Verevkin SP, Beckhaus H-D, R€uchardt C, Haag R, Kozhushkov SI, Zywietz T, De Meijere A,
    Jiao H, Schleyer PVR (1998) J Am Chem Soc 120:11130

  12. (a) Chen Z, Wannere CS, Corminboeuf C, Puchta R, Schleyer PVR (2005) Chem Rev
    105:3842. (b) Hossein F-B-S, Wannere CS, Corminboeuf C, Puchta R, Schleyer PVR
    (2006) Org Lett 8:863

  13. (a) Jiao H, Nagelkerke R, Kurtz HA, Williams RV, Borden WT, Schleyer PvR (1997) J Am
    Chem Soc 119:5921. (b) Cycloheptatriene is said to be “firmly established” to be a neutral
    homoaromatic molecule: Chen Z, Jiao H, Wu JI, Herges R, Zhang SB, Schleyer PVR (2008)
    J Phys Chem A 112:10586

  14. (a) Karlstrom G, Lindh R, Malmqvist P-A ̊, Roos BO, Ryde U, Veryazov V, Widmark P-O,
    Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Comput Mater Sci 28:222. (b)
    Anderssson K, Malmqvist P-A ̊, Roos BO (1992) J Chem Phys 96:1218

  15. Duncan JA (2009) J Am Chem Soc 131:2416

  16. Nicklaus MC, Williams RW, Bienfait B, Billings ES, Hodosˇcˇek M (1998) J Chem Inf Comput
    Sci 38:893

  17. Schaefer HF (2001) J Mol Struct (Theochem) 573:129


584 9 Selected Literature Highlights, Books, Websites, Software and Hardware

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