POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

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

Natural Sciences, Chemistry, Chemical Kinetics +11

Improved treatment of threshold contributions in variational transition-state theory

Bruce C. Garrett, Donald G. Truhlar, Roger S. Grev et al. · The Journal of Physical Chemistry · 1980 · 699 citations

Natural Sciences, Chemistry, Physics +10

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 et al. · Computer Physics Communications · 1992 · 565 citations

Natural Sciences, Chemistry, Chemical Kinetics +13

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

Yi Ping Liu, Da Hong Lu, Àngels González‐Lafont et al. · Journal of the American Chemical Society · 1993 · 358 citations

Natural Sciences, Chemistry, Physics +15

Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions

Wei‐Ping Hu, Yi-Ping Liu, Donald G. Truhlar · Journal of the Chemical Society Faraday Transactions · 1994 · 195 citations · Full text

Natural Sciences, Chemistry, Physics +17