Computational Chemistry

(Steven Felgate) #1
(b) Decomposition of polynitrohexaazaadamantanes in crystals: Xu X-J, Zhu W-H, Xiao H-
M (2008) J Mol Struct (Theochem) 853:1. (c) Nitroexplosives in crystals: Zhang L,
Zybin SV, van Duin ACT, Dasgupta S, Goddard WA III (2009) J Phys Chem A 113:


  1. (d) General approach to calculating bulk properties of crystals: Hu Y-H (2003)
    J Am Chem Soc 125:4388. (e) Ab initio modelling of crystals: Dovesi R, Civalleri B,
    Orlando R, Roetti C, Saunders VR (2005). In: Lipkowitz KB, Larter R, Cundari TR (eds)
    Reviews in computational chemistry, vol 21. Wiley, Hoboken, NJ (f) Molecular dynamics
    applied to crystals, liquids, and clusters: Tuckerman ME, Ungar pJ, Rosenvinge T, Klein ML
    (1996) J Phys Chem 100:12878

  2. Bachrach SM (2007) Computational organic chemistry. Wiley-Interscience, Hoboken, NJ,
    Chapter 6

  3. The minimum requirements for solvating alanine have been examined with the aid of
    molecular dynamics. Thar J, Zahn S, Kirchner B (2008) 112:1456

  4. See e.g. (a) Leach AR (2001) Molecular modelling, 2nd edn. Prentice Hall, Essex, England,
    Chapter 7

  5. Acc Chem Res (2002), 35(6); issue devoted largely to this topic

  6. Bickelhaupt FM, Baerends EJ, Nibbering NMM (1996) Chem Eur J 2:196

  7. Yamataka H, Aida M (1998) Chem Phys Lett 289:105

  8. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK,
    Chapter 11

  9. Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, Hoboken, NJ,
    sections 14.6, 14.7

  10. Cramer CJ, Truhlar DG (1999) Chem Rev 99:2161

  11. Tomasi J, Persico M (1994) Chem Rev 94:2027

  12. Barone V, Cossi M (1998) J Phys Chem A 102:1995

  13. Langlet J, Claverie P, Caillet J, Pullman A (1988) J Phys Chem 92:1617

  14. (a) Cramer CJ, Truhlar DG (2008) Acc Chem Res 41:760. (b) Useful for references to
    solvation models is the Minnesota Solvation Models and Solvation Software website:http://
    comp.chem.umn.edu/solvation/

  15. Dielectric constants and dipole moments were taken from a table in Wikipedia,http://en.
    wikipedia.org/wiki/Solvent

  16. (a) Benassi R, Ferrari E, Lazarri S, Spagnolo F, Saladini M (2008) IR, UV, NMR. J Mol Struct
    892:168. (b) Barone V, Crescenzi O, Improta R (2002) IR, UV, NMR, EPR. Quantitative
    structure-activity relationships 21:105. (c) Sadlej J, Pecul M, Mennucci B, Cammi R (eds)
    (2007) NMR. Continuum solvation models in chemical physics. Wiley, New York, p 125

  17. Foresman JP, Keith TA, Wiberg RB, Snoonian J, Frisch MJ (1996) J Phys Chem 100:16098

  18. Cossi M, Rega N, Scalmani G, Barone V (2003) J Comp Chem 24:669

  19. Klamt A, Sch€u€urmann G (1993) J Chem Soc Perkin Trans 2:799

  20. Klamt A (1995) J Phys Chem 99:2224

  21. Klamt A, Jonas V, Burger T, Lorenz JCW (1998) J Phys Chem A 102:5074

  22. (a) COSMOlogic: Burscheider Str. 515, 51381 Leverkusen, Germany.http://www.cosmolo-
    gic.de/index.php. (b) “COSMO-RS: From Quantum Chemistry to Fluid Phase Thermody-
    namics and Drug Design [With CDROM]” (2005), Andreas Klamt, Elsevier, Amsterdam

  23. Spartan is an integrated molecular mechanics, ab initio and semiempirical program with an
    input/output graphical interface. It is available in UNIX workstation and PC versions:
    Wavefunction Inc.,http://www.wavefun.com, 18401 Von Karman, Suite 370, Irvine CA
    92715, USA. As of mid-2009, the latest version of Spartan was Spartan 09. The name arises
    from the simple or “spartan” user interface

  24. Smith MB, March J (2001) Advanced organic chemistry. Wiley, New York, pp 390–393,
    numerous discussions and references

  25. Mo Y, Gao J (2000) J Comp Chem 21:1458

  26. Ensing B, Meijer EJ, Bloechl PE, Baerends EV (2001) J Phys Chem A 105:3300

  27. Freedman H, Truong TN (2005) J Phys Chem B 109:4726


554 8 Some “Special” Topics

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