MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

This publication has 51 references indexed in Scilit:

• POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
  Computer Physics Communications, 1992
• Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters
  The Journal of Physical Chemistry, 1991
• POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates
  Computer Physics Communications, 1987
• Test of variational transition state theory and the least-action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state
  The Journal of Chemical Physics, 1985
• Incorporation of quantum effects in generalized-transition-state theory
  The Journal of Physical Chemistry, 1982
• Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules
  The Journal of Physical Chemistry, 1979
• Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules
  The Journal of Physical Chemistry, 1979
• Exact tunneling calculations
  Journal of the American Chemical Society, 1971
• Vibrationally Adiabatic Model for the Dynamics of H+H2 Systems
  The Journal of Chemical Physics, 1970
• Analytical Mechanics of Chemical Reactions. III. Natural Collision Coordinates
  The Journal of Chemical Physics, 1968