Theoretical Chemistry

Literature Articles

The dipole moment is discussed in: M. Karplus and R. N. Porter, Atoms and Molecules, W. A. Benjamin, Inc., New York (1970)   A. Einstein Investigations of the Theory of Brownian Movement, R. H. Fürth, ed., Dover, New York (1956).   Polymers The data shown here derives from the following literature reference: "Small penetrant diffusion in polybutadiene: a molecular dynamics simulation study" Gee, R. H.; Boyd, R. H. Polymer 1995, 36, 1435     NO2 - (H2 O)n clusters The data shown here derives from the following literature reference: "Monte-Carlo Simulation of Small Hydrate Clusters of NO2-", A. Banerjee, R. Shepard and J. Simons, J. Chem. Phys. 73, 2858 (1980)   The Car-Parrinello approach "Molecular Dynamics without effective potentials via the Car-Parrinello approach", D. K.Remler and P. A. Madden, Mol. Phys. 70, 921-966 (1990).       Electronic Structure Theory The Born-Oppenheimer model This model involves the separation of electronic and nuclear (vibration, rotation, and translation) motions and is treated in many places. A good historical source is J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids, John Wiley and Sons, New York (1954).   NH- work in this area by Simons, et al can be found in J. Simons, J. Am. Chem. Soc. 103, 3971 (1981);, P. Acharya, R. Kendall and J. Simons, SASP 84 (1984); P. K. Acharya, Rick A. Kendall and J. Simons, J. Am. Chem. Soc. 106, 3402 (1984); P. K. Acharya, R. Kendall and J. Simons, J. Chem. Phys. 83, 3888 (1985); Grzegorz Chalasinski, Rick A. Kendall, Hugh Taylor, and Jack Simons, J. Phys. Chem. 92, 3086 (1988) Douglas O'Neal and Jack Simons, J. Phys. Chem. 93, 58 (1988); Jack Simons, J. Chem. Phys. 91, 6858 (1989).   Transition states: Simons, et al My own coworkers and I have also contributed to finding transition states, in particular. See, for example, Jack Simons, Poul Jørgensen, Hugh Taylor and Judy Ozment, J. Phys. Chem. 87, 2745 (1983); J. A. Nichols, H. Taylor, P. P. Schmidt and J. Simons, J. Chem. Phys. 92, 340 (1990); and Jeff Nichols, Jack Simons, Int. J. Quant. Chem. S24, 263 (1990).   David Yarkony For a good recent overview, see Chapter 11 in Modern Electronic Structure Theory, David R. Yarkony, Ed. World Scientific Publishing, Singapore (1995).   Professor Peter Pulay at the University of Arkansas. See Chapter 19 in Modern Electronic Structure Theory, David R. Yarkony, Ed. World Scientific Publishing, Singapore (1995).   Professor Berny Schlegel at Wayne State University. For a good recent overview see Chapter 8 in Modern Electronic Structure Theory, David R. Yarkony, Ed. World Scientific Publishing, Singapore (1995).     Professor Axel Becke, Queens University. He has been very actively involved in developing and improving exchange-correlation energy functionals. For a good recent overview, see Chapter 15 in in Modern Electronic Structure Theory, David R. Yarkony, Ed. World Scientific Publishing, Singapore (1995).     Professor Poul Jørgensen, Aarhus University in Denmark. For a good overview, see Chapter 13 in Modern Electronic Structure Theory, David R. Yarkony, Ed. World Scientific Publishing, Singapore (1995).       Energetic Principles of Chemical Reactions by Jack Simons, Jones and Bartlett (1983).       Physical Chemistry by R. Stephen Berry, Stuart A. Rice, and John Ross, John Wiley and Sons, 1980.       The Elements of Physical Chemistry by P. W. Atkins, W. H. Freeman and company. www.whfreeman.com/echem/index.html     Quantum Chemistry, Fourth Edition by Ira N. Levine, Prentice-Hall (1991).       Quantum Chemistry by D. A. McQuarrie, University Science Books, Mill Valley, Ca. (1983).          Quantum Mechanics in Chemistry by Jack Simons and Jeff Nichols, Oxford University Press (1997). http://www.emsl.pnl.gov:2080/docs/tms/quantummechanics/               Exploring Chemistry with Electronic Structure Methods by J. B.Foresman and A. Frisch. Designed to accompany the Gaussian 9X computer programs which are the most widely used at present.         Density Functional Theory Parr and Yang worked together to bring density functional theory into the computationally practical regime, and they developed some of the more widely used exchange-correlation energy functionals. For a good overview, see the book Density Functional Theory of Atoms and Molecules, R. G. Parr and W. Yang, Oxford Univ. Press, New York (1989). Professor Weitao Yang, Duke University http://www.chem.duke.edu/research/yang/yang.html Professor Bob Parr, University of North Carolina http://net.chem.unc.edu/faculty/rgp/cfrgp01.html   Professor Jan Andzelm, For a recent overview, see Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, eds. Springer, New York (1991).   Hohenberg-Kohn theorem The Hohenberg-Kohn theorem and the basis of much of density functional theory are treated in Density-Functional Theory of Atoms and Molecules by Robert G. Parr and Weitao Yang, Oxford University Press, New York (1989). The original paper relating to this theory is P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).   Pseudospectral methods For an overview of her group's work using pesudospectral methods, see Chapter 17 in Modern Electronic Structure Theory, David R. Yarkony, Ed. World Scientific Publishing, Singapore (1995).     Molecular and chemical dynamics     Statistical Mechanics