Computational Chemistry

(Steven Felgate) #1

  1. For this and other caveats regarding the multistep methods see Cramer CJ (2004) Essentials
    of computational chemistry, 2nd edn. Wiley, Chichester, UK, pp 241–244

  2. Atkins PW (1988) Physical chemistry, 6th edn. Freeman, New York, p 70

  3. Chase MW, Jr. (1998) J Phys Chem Ref. Data, Monograph 9, 1998, 1-1951. NIST-JANAF
    Thermochemical Tables, Fourth Edition

  4. Nicolaides A, Rauk A, Glukhovtsev MN, Radom L (1996) J Phys Chem 100:17460

  5. Gaussian 94 for Windows (G94W): Gaussian 94, Revision E.1, Frisch MJ, Trucks GW,
    Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA,
    Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski MG, Ortiz JV, Foresman JB,
    Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W,
    Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees
    DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (1995) Gaussian, Inc.,
    Pittsburgh PA. G94 and G98 are available for both UNIX workstations and PCs

  6. Afeefy HY, Liebman JF, Stein SE (2009) Neutral thermochemical data. In: Linstrom PJ,
    Mallard WG (eds) NIST Chemistry WebBook, NIST Standard Reference Database Number

  7. National Institute of Standards and Technology, Gaithersburg MD, 20899. http://
    webbook.nist.gov. Accessed 15 July 2009

  8. Pople JA (1970) Acc Chem Res 3:217

  9. (a) Worked examples, with various fine points: Irikura KK, Frurip DJ (eds) (1998) Compu-
    tational thermochemistry. American Chemical Society, Washington, D.C., Appendix C. (b)
    Heats of formation of neutral and cationic chloromethanes: Rodrigues CF, Bohme DK,
    Hopkinson AC (1996) J Phys Chem 100:2942. (c) Heats of formation, entropies and
    enthalpies of neutral and cationic enols: Turecek F, Cramer CJ (1995) J Am Chem Soc
    117:12243. of neutral and cationic enols: (d) Heats of formation by ab initio and molecular
    mechanics: DeTar DF (1995) J Org Chem 60:7125. (e) Heats of formation and antiaroma-
    ticity in strained molecules: Glukhovtsev MN, Laiter S, Pross A (1995) J Phys Chem
    99:6828. (f) Heats of formation of organic molecules with the aid of ab initio and group
    equivalent methods: Schmitz LR, Chen YR (1994) J Comput Chem 15:1437. (g) Isodesmic
    reactions in ab initio calculation of heat of formation of cyclic C 6 hydrocarbons and benzene
    isomers: Li Z, Rogers DW, McLafferty FJ, Mandziuk M, Podosenin AV (1999) J Phys Chem
    A 103:426. (h) Isodesmic reactions in ab initio calculation of heat of formation of benzene
    isomers: Cheung Y-S, Wong C-K, Li W-K (1988) Mol Struct (Theochem) 454:17

  10. Abou-Rachid H, Song Y, Hu A, Dudiy S, Zybin SV, Goddard WA III (2008) J Phys Chem A
    112:11914

  11. Ringer AL, Sherrill CD (2008) Chem Eur J 14:2442

  12. Fatthi A, Kass SR, Liebman JF, Matos MAR, Miranda MS, Morais VMF (2005) J Am Chem
    Soc 127:6116, Table 5

  13. (a) http://webbook.nist.gov. (b) (b) Lias SG, Bartmess JE, Holmes JFL, Levin RD, Mallard
    WG (1988) J Phys Chem Ref Data 17(Suppl 1), American Chemical Society and American
    Institute of Physics. (c) Pedley JB (1994) Thermochemical data and structures of organic
    compounds. Thermodynamics Research Center, College Station, TX

  14. DeTar DF (1998) J Phys Chem A 102:5128

  15. Shaik SS, Schlegel HB, Wolfe S (1992) Theoretical aspects of physical organic chemistry.
    The SN2 mechanism. Wiley, New York, pp 50–51

  16. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK,
    pp 523–524

  17. (a) Zhang JZH (1999) Theory and applications of quantum molecular dynamics. World
    Scientific, Singapore/New Jersey/London/Hong Kong. (b) Thompson DL (ed) (1998)
    Modern methods for multidimensional dynamics in chemistry. World Scientific, Singapore,
    New Jersey/London/Hong Kong. (c) Rapaport DC (1995) The art of molecular dynamics
    simulation. Cambridge University Press, New York. (d) Devoted to big biomolecules like
    proteins and nucleic acids: Schlick T (2002) Molecular modeling and simulation. An
    interdisciplinary guide. Springer, New York


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