QC Graduate School (1993-1997)
24. Ab initio theoretical studies on photodissociation of HNCO upon S1(1A) –> S0(1A) excitation: The role of internal conversion and intersystem crossing, A. Klaiden, Q. Cui, M. C. Heaven, K. Morokuma, J. Chem. Phys. 111, 5004 (1999) PDF version
23. The spin-fobidden reaction CH+N2 revisited. II. Non-adiabatic transition state theory and application, Q. Cui, K. Morokuma and J. M. Bowman, S. J. Klippenstein, J. Chem. Phys., 110, 9469 (1999) PDF version
22. The spin-fobidden reaction CH+N2 revisited. I. Ab initio studies, Q. Cui and K. Morokuma, Theor. Chem. Acct. (Fukui Issue), 102, 127 (1999) PDF version
21. Potential energy surfaces and their dynamical implications — Non-adiabatic transition state theory and ion-molecule reactions, K. Morokuma, Q. Cui and Z. Liu, Faraday Discussion, 110, 71 (1998) PDF version
20. Molecular orbital study of H2 and CH4 activation on small metal clusters. II. Pt3and Pd3, Q. Cui, D. G. Musaev, K. Morokuma, J. Phys. Chem. 102, 6373 (1998) PDF version
19. Theoretical study on the mechanism of CH4 + C2H2+ reaction-Mode enhancement effect, Q. Cui, Z. Liu, K. Morokuma, J. Chem. Phys. 109, 56 (1998) PDF version
18. Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2 and Pd2, Q. Cui, D. G. Musaev, K. Morokuma, J. Chem. Phys. 108, 8418 (1998)PDF version
17. Density functional study on the mechanisms of palladium(0)-catalyzed thioboration reaction of alkynes – differences between Pd(0) and Pt(0) catalysts and between thioboration and diboration , Q. Cui, D. G. Musaev, K. Morokuma, Organometallics, 17, 1383 (1998) PDF version
16. Ab initio studies on the elctronic exicted states and photodissociation of O3–, Q. Cui and K. Morokuma, J. Chem. Phys. 108, 7684 (1998) PDF version
15. Ab initio calculations on the reaction of C2H2 cation and NH3. Efficient Charge Transfer and Proton transfer processes competing with stable complex formation, Q. Cui, K. Morokuma, J. Chem. Phys. 108, 4021, (1998) PDF version
14. Ab initio calculation on the excited states of Cl3. A.Klaiden, W. Lawrence,M.Heaven and Q. Cui, J. Stevens, K. Morokuma. J. Chem. Phys. 108, 2771 (1998) PDF version
13. An ab initio investigation of spin-allowed and spin-forbidden pathways in the gas phase reactions of C2H5I+O(3P). J. Stevens, Q. Cui, K. Morokuma, J. Chem. Phys. 108, 1544 (1998) PDF version
12. An ab initio study of the dissociation of HNCO in the S1 electronic state. J. Stevens, Q. Cui, K. Morokuma, J. Chem. Phys. 108, 1452 (1998) PDF version
11. Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2H. Q. Cui, K. Morokuma , J. Chem. Phys. 108, 626 (1998) PDF version
10. Why Do Pt(PR3)2 complexes Catalyze the Alkyne Diboration Reaction, but Its Pd(0) analog Does Not ? A Density Functional Study. Q. Cui, D. G. Musaev, K. Morokuma, Organometallics, 17, 742 (1998) PDF version
9. Ab initio study of Non-adiabatic Interactions in the photodissociation of ketene, Q. Cui, K. Morokuma, J. Chem. Phys. 107, 4951 (1997) PDF version
8. Ab initio MO studies on the photodissociation of C2H2 from the S1 (1Au) state II. Mechanism involving triplet states. Qiang Cui, Keiji Morokuma, Chem. Phys. Lett. 272,352 (1997)
7. Theoretical study of the mechanism of Pt(0)-catalyzed diboration reaction of acetylene and olefin. Q. Cui, D. G. Musaev, K. Morokuma, Organometallics, 16, 1355 (1997) PDF version
6. Ab initio MO studies on the photodissociation of methoxy family CX3Y (X=H, F; Y=O,S). from the A 2A1 state, Q. Cui, K. Morokuma, Chem. Phys. Lett. 263, 54 (1996)
5. Ab initio MO studies on the photodissociation of C2H2.from the S1(1Au) state. Non-adiabatic effects and S-T interaction. Q. Cui, K. Morokuma, J. F. Stanton, Chem. Phys. Lett. 263, 46 (1996)
4. Infrared Spectroscopic Characterization of Cyanmocuprates, H. Huang, K. Alvarez, Q. Cui, T. M. Barnhart, J. P. Snyder, and J. E. Penner-Hahn, J. Am. Chem. Soc. 118, 8808 (1996) PDF version [Correction: 118, 12252 (1996)]
3. Ab initio molecular orbital study of the mechanism of photodissociation of trans-azomethane. R. Liu, Q. Cui, K. Morokuma, J. Chem. Phys. 105,2333 (1996) PDF version
2. Analytical second derivatives for Effective Core Potential. Application to the study of Cp2Ru2(m-H)4, and mechanism of the reaction Cu+CH2N2 Q. Cui, D. G. Musaev, M. Svensson, K. Morokuma, J. Phys. Chem. 100, 10936 (1996) PDF version
1. N2 cleavage by three-coordinate group 6 complexes. W(III) complexes would be better than Mo(III) complexes. Q. Cui, D. G. Musaev, M. Svensson and K. Morokuma, J. Am. Chem. Soc. Comm. Ed. 117, 12366 (1995)