9.2.1.6 I
Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American
Chemical Society, Washington, DC, 1998.
Useful source of information on the calculation of energy quantities: heats of
formation, reaction energies, bond energies, activation energies, etc. Methods:
group additivity, molecular mechanics, semiempirical, DFT, and high-accuracy
ab initio (G2, CBS, etc.); energies of solvation.
9.2.1.7 J
Introduction to Computational Chemistry, F. Jensen, Wiley, New York, 2007.
Good general introduction. Goes fairly deeply into theory. Of similar ilk to
Cramer, above.
9.2.1.8 K
A Chemist’s Guide to Density Functional Theory, Second Edition, W. Koch and
M. C. Holthausen, Wiley-VCH, New York, 2002.
Detailed introduction to the theory and applications of DFT. Perhaps best read
after acquiring a basic knowledge of DFT.
9.2.1.9 L
Molecular Modelling. Principles and Applications, Second Edition, A. R. Leach,
Longman, Essex, England 2001.
Good general introduction. Comprehensive and goes deeply into the topics.
Somewhat like Cramer, Jensen, above.
Quantum Chemistry, Fifth Edition, I. N. Levine, Prentice Hall, Upper Saddle
River, NJ, 2000.
Enormously useful book on quantum chemistry in general. Chapters 15–17 give
many references to the original literature, to books, to programs, and to websites.
A sixth edition has recently appeared.
Modeling Marvels. Computational Anticipation of Novel Molecules, E. Lewars,
Springer, Amsterdam, 2008.
Thirteen kinds of very novel molecules which are unknown as of the end of
2009, but have been investigated computationally.
9.2.1.10 P
Approximate Molecular Orbital Theory, J. A. Pople, D. A. Beveridge, McGraw-Hill,
New York, 1970.
574 9 Selected Literature Highlights, Books, Websites, Software and Hardware