Concepedia

POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Da-hong Lu, Thanh N. Truong, Vasilios S. Melissas, Gillian C. Lynch, Yi-Ping Liu, Bruce C. Garrett, Rozeanne Steckler, Alan D. Isaacson, Gene C. Hancock, Jack G. Lauderdale,

Computer Physics Communications · 1992 · 565 citations · 57 references

DOI

Concepts

References

57

Reaction path Hamiltonian for polyatomic molecules

William H. Miller, Nicholas C. Handy, John E. Adams · The Journal of Chemical Physics · 1980 · 1.4K citations · Full text

, , +17

Variational transition-state theory

Donald G. Truhlar, Bruce C. Garrett · Accounts of Chemical Research · 1980 · 1.3K citations

, , +5

Theory of chemical reaction dynamics

Marcel D. Baer · Medical Entomology and Zoology · 1985 · 1.3K citations

, , +12

Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

Yi Ping Liu, Gillian C. Lynch, Thanh N. Truong et al. · Journal of the American Chemical Society · 1993 · 958 citations

, , +11

Variational Transition State Theory

Donald G. Truhlar · Annual Review of Physical Chemistry · 1984 · 892 citations

, , +13