References for Computational Chemistry
The following references have proven useful to
numerous people during their computational chemistry studies. The list is
not meant to be complete or exhaustive. These are just texts that
have been recommended by students and faculty users. We hope you will find
them of use.
General Texts
- D.A. McQuarrie, Quantum Chemistry, University
Science Books, Mill Valley, 1983.
- A. Szabo & N.S. Ostlund, Modern Quantum Chemistry,
Dover Publications, New York, 1989.
- P.W. Atkins, Quanta, Oxford University Press,
Oxford, 1991.
- P.W. Atkins & R.S. Friedman, Molecular Quantum
Mechanics, Oxford University Press, Oxford, 1997
- A.R. Leach, Molecular Modelling, Addison-Wellsley-Longman,
Essex, 1996.
Classics
- A. Streitwieser, Molecular Orbital Theory, John
Wiley & Sons, New York, 1961.
- J. D. Roberts, "Notes on Molecular Orbital Calculations",
W.A. Benjamin, New York 1962.
- Robert G. Parr, "The Quantum Theory of Molecular
Electronic Structure", W. A. Benjamin, New York, NY 1964.
- Per-Olov Lowdin & Bernard Pullman, "Molecular
Orbitals in Chemistry, Physics, and Biology. A Tribute to R. S. Mulliken,"
Academic, New York, NY 1964.
- Lionel Salem, "The Molecular Orbital Theory of Conjugated
Systems", W. A. Benjamin, New York, NY 1966.
- John A. Pople & David L. Beveridge, "Approximate
Molecular Orbital Theory", McGraw-Hill Book, New York, NY 1970.
- Tim Clark, "A Handbook of Computational Chemistry.
A Practical Guide to Chemical Structure and Energy Calculations",
Wiley, New York, NY 1985.
General Utility and Topical Material
- James J. P. Stewart, "MOPAC. A Semiempirical Molecular
Orbital Program", Journal of Computer-Aided Molecular Design, 4(1),
1-105 (1990).
- Douglas A. Smith, Editor, "Modeling the Hydrogen
Bond", ACS Symposium Series 569, ACS, Washington, DC 1994.
- Bruce R. Gelin, "Molecular Modeling of Polymer Structures
and Properties", Hanser, New York, NY 1994.
- Paul M. Lahti, "Semiempirical Molecular Orbital
Methods Applied to Polymeric Systems", http://www.chem.umass.edu/~lahti/ARTICLE/compchem.html.
- R.G. Parr & W. Yang, Density-functional Theory
of Atoms and Molecules, Oxford University Press, Oxford, 1989.
- T.A.Albright, J.K. Burdett, M-H.Whangbo, Orbital Interactions
in Chemistry, John Wiley & Sons, New York, 1985.
- Warren J. Hehre, Leo Radom, Paul von R. Schleyer, John
A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, NY
1986.
- A review of the PM3 method is given by J. J. P. Stewart,
J. Comput. Chem. 10 , 209, 221 (1989).
- A review describing the use of AM1 to model hydrogen
bonding is given by J. J. Dannenberg, E. M. Evleth, Int. J. Quant. Chem.
44 , 869 (1992).
Applications in the Lab and the Classroom
- Warren J. Hehre & Janet E. Nelson, "Introducing
Molecular Modeling into the Undergraduate Chemistry Curriculum", Wavefunction
In., Irving, CA 1997.
- Warren J. Hehre, Alan J. Shusterman, W. Wayne Huang,
"A Laboratory Book of Computational Organic Chemistry, Wavefunction
Inc., Irvine CA 1996.
- James B. Foresman and ÆLeen Frisch, "Exploring
Chemistry with Electronic Structure Methods", 2nd ed., Gaussian Inc.,
Pittsburgh, PA 1996.
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