All Faculty and Research Staff Publications

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1998
Stevens JE, Cui Q, Morokuma K. An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of O(P-3)+C2H5I. Journal of Chemical Physics. 1998 ;108:1544-1551.
Cui Q, Morokuma K. Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2H. Journal of Chemical Physics. 1998 ;108:626-636.
Kaledin AL, Heaven MC, Lawrence WG, Cui Q, Stevens JE, Morokuma K. Ab initio molecular-orbital study of the trichlorine radical, Cl-3. Journal of Chemical Physics. 1998 ;108:2771-2783.
Cui Q, Morokuma K. Ab initio studies on the electronic excited states and photodissociation of O-3 anion. Journal of Chemical Physics. 1998 ;108:7684-7694.
Stevens JE, Cui Q, Morokuma K. An ab initio study of the dissociation of HNCO in the S-1 electronic state. Journal of Chemical Physics. 1998 ;108:1452-1458.
Cui Q, Morokuma K. Ab initio study on the mechanism of C2H2+NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formation. Journal of Chemical Physics. 1998 ;108:4021-4030.
Cui Q, Musaev DG, Morokuma K. Density functional study on the mechanism of palladium(0)-catalyzed thioboration reaction of alkynes. Differences between Pd(0) and Pt(0) catalysts and between thioboration and diboration. Organometallics. 1998 ;17:1383-1392.
Cui Q, Musaev DG, Morokuma K. Molecular orbital study of H-2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt-2, and Pd-2. Journal of Chemical Physics. 1998 ;108:8418-8428.
Cui Q, Musaev DG, Morokuma K. Molecular orbital study of H-2 and CH4 activation on small metal clusters. 2. Pd-3 and Pt-3. Journal of Physical Chemistry A. 1998 ;102:6373-6384.
Morokuma K, Cui Q, Liu ZW. Potential-energy surfaces and their dynamic implications. Faraday Discussions. 1998 ;110:71-89.
Cui Q, Liu ZW, Morokuma K. Theoretical study on the mechanism CH4+C2H2+ reaction: Mode-enhancement effect. Journal of Chemical Physics. 1998 ;109:56-62.
Cui Q, Musaev DG, Morokuma K. Why do Pt(PR3)(2) complexes catalyze the alkyne diboration reaction, but their palladium analogues do not? A density functional study. Organometallics. 1998 ;17:742-751.