MORATE BIBLIOGRAPHY:

Publications from the University of Minnesota based in whole or in part on MORATE:

"Direct Dynamics Calculations with Neglect of Diatomic Differential Overlap Molecular Orbital Theory with Specific Reaction Parameters," A. Gonzàlez-Lafont, T. N. Truong, and D. G. Truhlar, Journal of Physical Chemistry 95, 4618-4627 (1991).

"Temperature Dependence of the Kinetic Isotope Effect for a Gas-Phase SN2 Reaction: Cl- + CH3Br," A. A. Viggiano, J. Paschkewitz, R. A. Morris, J. F. Paulson, A. Gonzàlez-Lafont, and D. G. Truhlar, Journal of the American Chemical Society 113, 9404-9405 (1991).

"Variational Transition State Theory with Multidimensional Semiclassical Ground-State Transmission Coefficients: Applications to Secondary Deuterium Kinetic Isotope Effects in Reactions Involving Methane and Chloromethane," D. G. Truhlar, D.-h. Lu, S. C. Tucker, X. G. Zhao, A. Gonzàlez-Lafont, T. N. Truong, D. Maurice, Y-.P. Liu, and G. C. Lynch, in Isotope Effects in Chemical Reactions and Photodissociation Processes, by J. A. Kaye (American Chemical Society Symposium Series 502, Washington, DC, 1992), pp. 16-36.

"MORATE: A Program for Direct Dynamics Calculations of Chemical Reaction Rates by Semiempirical Molecular Orbital Theory," T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Melissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzàlez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Physics Communications 75, 143-159 (1993).

"Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1,3-Pentadiene," Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, Journal of the American Chemical Society 115, 2408-2415 (1993).

"Direct Dynamics Calculation of the Kinetic Isotope Effect for an Organic Hydrogen-Transfer Reaction, Including Corner-Cutting Tunneling in 21 Dimensions," Y.-P. Liu, D.-h. Lu, A. Gonzàlez-Lafont, D. G. Truhlar, and B. C. Garrett, Journal of the American Chemical Society 115, 7806-7817 (1993).

"Tunneling Effects in Hydride Transfer Reactions," Y.-P. Liu and D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1735-1737 (1994).

"Dual-Level Reaction-Path Dynamics (The /// Approach to VTST with Semiclassical Tunneling).  Application to OH + NH3 -> H2O + NH2" J. C. Corchado, J. Espinosa-Garcia, W.-P. Hu, I. Rossi, and D. G. Truhlar, Journal of Physical Chemistry 99, 687-694 (1995).

"Deuterium Kinetic Isotope Effects and their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y -> CH3X + Y- (X, Y = Cl, Br, I)," W.-P. Hu and D. G. Truhlar, Journal of the American Chemical Society 117, 10726-10734 (1995).

"MORATE 6.5:  A New Version of Computer Program for Direct Dynamics Calculations of Chemical Reaction Rate Constants," W.-P. Hu, G. C. Lynch, Y.-P. Liu, I. Rossi, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. S. Melissas, and D. G. Truhlar, Computer Physics Communications 88, 344-346 (1995). [new version announcement]

"Factors Affecting Competitive Ion-Molecule Reactions:  ClO- + C2H5Cl and C2D5Cl via E2 and SN2 Channels," W.-P. Hu and D. G. Truhlar, Journal of the American Chemical Society 118, 860-869 (1996).

"Current Status of Transition State Theory," D. G. Truhlar, B. C. Garrett, and S. J. Klippenstein, Journal of Physical Chemistry 100, 12771-12800 (1996).

"Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2," Y.-Y. Chuang and D. G. Truhlar, Journal of Physical Chemistry A 101, 3808-3814 (1997).

"Molecular Modeling of Combustion Kinetics. The Abstraction of Primary and Secondary Hydrogens by Hydroxyl Radical," W.-P. Hu, I. Rossi, J. C. Corchado, and D. G. Truhlar, Journal of Physical Chemistry, in press.

"Reaction-Path Dynamics with Harmonic Vibration Frequencies in Curvilinear Internal Coordinates: H + trans-N2H2 -> NH2 + H2," Y.-Y. Chuang and D. G. Truhlar, Journal of Chemical Physics 107, 83-89 (1997).

"Reaction-Path Dynamics in Redundant Internal Coordinates," Y.-Y. Chuang and D. G. Truhlar, to be published.