Theoretical Chemistry

World Wide Web Links and References

Protein folding

Links that offer access to information on this subject include

In addition, Professor Peter Wolynes at the University of Illinois is an expert on this subject.




Two of the most activeworkers who use lasers to probe molecular structure and dynamics are:

Professor Dick Zare, Stanford University

Professor Ahmed Zewail, Cal Tech





He was a Swedish scientist who discovered the ln(k) = A -Ea /RT temperature dependence of reaction rate coefficients. This man's doctoral thesis was nearly rejected by his committee because it also contained the suggestion (new and thus controversial at that time) that salts exist in solution as positive and negative ions that float around as separately solvated species. He later won the Nobel Prize in chemistry.




Prof. J. O. Hirschfelder

He was the Director of TCI for many years and was a leader of theoretical chemistry throughout the 1950s, 60s and 70s.



Linus Pauling

American theoretical chemist who contributed much to our understanding of the nature of the chemical bond, to structures of inorganic salts, and to the shapes of biological molecules including DNA. He won a Nobel prize in chemistry as well as a Nobel Peace Prize.



Henry Eyring

American theoretical chemist who developed the early version of transition state theory (TST) in which a reaction rate coefficient is related totally to molecule-level quantities. Eyring applied this theory to an amazing range of chemical reactions and physical processes. He was the primary moving force behind the University of Utah's graduate-level programs in science, engineering, and medicine.



J. Willard Gibbs

America's early leading figure in statistical mechanics. The Scientific Papers of J. Willard Gibbs, Dover, New York (1961).



Professor Robert S. Mulliken, University of Chicago.

He is the person who came up with the phrase "molecular orbital" and the concepts behind it.




G. N. Lewis

He was one of the most influential physical chemists of his day. He invented the Lewis dot structure device that we learn in introductory chemistry classes for keeping track of the valence electons in compounds containing most main group atoms




Ludwik Boltzmann

one of the early pioneers of statistical mechanics.




Professor Eugene Wigner

was one of the most distinguished theoretical physicists of his age.





Professor Rich Friesner, Columbia University.

He built on earlier developments of N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977) and M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993) to develop the pseduspectral methods that he and others now widely use.




Professor Rick Heller, Harvard University

Heller is the Director of the Institute for Theoretical Atomic and Molecular Physics

and has pioneered the use of wavepacket functions in chemical dynamics and in modelling and interpreting various kinds of molecular spectroscopies.




Richard P. Feynman

The Feynman Lectures on Physics, Richard P. Feynman, Robert B. Leighton, and Matthew Sands, Volume III, Addison-Wesley (1965). He was one of the most colorful and influential scientists of his era. A nice book for reading about his life is Surely You're Joking, Mr. Feynman, Richard P. Feynman, W. W. Norton and Co., New York, N. Y. (1997).



Undergraduate introductory and physical chemistry texts


Physical Chemistry, R. Stephen Berry, Stuart A. Rice, and John Ross, John Wiley and Sons, 1980.

University Chemistry, Second Edition, B. H. Mahan, Addison-Wesley (1969).

The Elements of Physical Chemistry, P. W. Atkins, W. H. Freeman and company.


Physical Chemistry: A Molecular Approach, D. A. McQuarrie and J. D. Simon, University Science Books




Quantum mechanics texts that focus on chemistry applications include


Molecular Quantum Mechanics, Third Edition, P. W. Atkins and R. S. Friedman, Oxford University Press (1997).

Quantum Chemistry, Fourth Edition, Ira N. Levine, Prentice-Hall (1991).

Modern Quantum Chemistry, First Edition, Revised, Attlia. Szabo and Neil. S. Ostlund, McGraw-Hill, New York (1989).

Energetic Principles of Chemical Reactions, Jack Simons, Jones and Bartlett (1983).

Quantum Mechanics in Chemistry, Jack Simons and Jeff Nichols, Oxford University Press (1997). This text has computer programs that can be accessed at the following web site:



Statistical Mechanics texts with an emphasis on chemistry include


Statistical Mechanics, Donald A. McQuarrie, Harper and Row (1976).

Introduction to Modern Statistical Mechanics, David Chandler, Oxford University Press (1987).



Spectroscopy texts include


Angular Momentum, Richard. N. Zare, John Wiley and Sons (1988).

Spectra of Atoms and Molecules, Peter F. Bernath, Oxford University Press (1995).

Molecules and Radiation, J. I. Steinfeld, MIT Press (1981).