{"id":167,"date":"2018-02-06T14:43:27","date_gmt":"2018-02-06T19:43:27","guid":{"rendered":"https:\/\/sites.bu.edu\/cui-group\/?page_id=167"},"modified":"2018-02-06T14:43:43","modified_gmt":"2018-02-06T19:43:43","slug":"graduate","status":"publish","type":"page","link":"https:\/\/sites.bu.edu\/cui-group\/papers\/graduate\/","title":{"rendered":"QC Graduate School (1993-1997)"},"content":{"rendered":"

24. Ab initio theoretical studies on photodissociation of HNCO upon S<\/span>1<\/sub>(<\/span>1<\/sup>A) –> S<\/span>0<\/sub>(<\/span>1<\/sup>A) excitation: The role of internal conversion and intersystem crossing, A. Klaiden, Q. Cui, M. C. Heaven, K. Morokuma, J. Chem. Phys. 111, 5004 (1999)\u00a0<\/span>PDF version<\/a><\/span><\/p>\n

23. The spin-fobidden reaction CH+N2<\/sub>\u00a0<\/span>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)\u00a0<\/span>PDF version<\/a><\/p>\n

22. The spin-fobidden reaction CH+N2<\/sub>\u00a0<\/span>revisited. I. Ab initio studies, Q. Cui and K. Morokuma, Theor. Chem. Acct. (Fukui Issue), 102, 127 (1999)\u00a0<\/span>PDF version<\/a><\/p>\n

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)\u00a0<\/span>PDF version<\/a><\/p>\n

20. Molecular orbital study of H2<\/sub>\u00a0<\/span>and CH4<\/sub>\u00a0<\/span>activation on small metal clusters. II. Pt3<\/sub>and Pd3<\/sub>, Q. Cui, D. G. Musaev, K. Morokuma, J. Phys. Chem. 102, 6373 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

19. Theoretical study on the mechanism of CH4<\/sub>\u00a0<\/span>+ C2<\/sub>H2<\/sub>+<\/sup>\u00a0<\/span>reaction-Mode enhancement effect, Q. Cui, Z. Liu, K. Morokuma, J. Chem. Phys. 109, 56 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

18. Molecular orbital study of H2<\/sub>\u00a0<\/span>and CH4<\/sub>\u00a0<\/span>activation on small metal clusters. I. Pt, Pd, Pt2<\/sub>\u00a0<\/span>and Pd2<\/sub>, Q. Cui, D. G. Musaev, K. Morokuma, J. Chem. Phys. 108, 8418 (1998)PDF version<\/a><\/p>\n

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)\u00a0<\/span>PDF version<\/a><\/p>\n

16. Ab initio studies on the elctronic exicted states and photodissociation of O3<\/sub>–<\/sup>, Q. Cui and K. Morokuma, J. Chem. Phys. 108, 7684 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

15. Ab initio calculations on the reaction of C2<\/sub>H2<\/sub>\u00a0<\/span>cation and NH3<\/sub>. Efficient Charge Transfer and Proton transfer processes competing with stable complex formation, Q. Cui, K. Morokuma, J. Chem. Phys. 108, 4021, (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

14. Ab initio calculation on the excited states of Cl3<\/sub>. A.Klaiden, W. Lawrence,M.Heaven and Q. Cui, J. Stevens, K. Morokuma. J. Chem. Phys. 108, 2771 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

13. An ab initio investigation of spin-allowed and spin-forbidden pathways in the gas phase reactions of C2<\/sub>H5<\/sub>I+O(3<\/sup>P). J. Stevens, Q. Cui, K. Morokuma, J. Chem. Phys. 108, 1544 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

12. An ab initio study of the dissociation of HNCO in the S1<\/sub>\u00a0<\/span>electronic state. J. Stevens, Q. Cui, K. Morokuma, J. Chem. Phys. 108, 1452 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

11. Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2<\/sub>H. Q. Cui, K. Morokuma , J. Chem. Phys. 108, 626 (1998)\u00a0<\/span>PDF version<\/a><\/p>\n

10. Why Do Pt(PR3<\/sub>)2<\/sub>\u00a0<\/span>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)\u00a0<\/span>PDF version<\/a><\/p>\n

9. Ab initio study of Non-adiabatic Interactions in the photodissociation of ketene, Q. Cui, K. Morokuma, J. Chem. Phys. 107, 4951 (1997)\u00a0<\/span>PDF version<\/a><\/p>\n

8. Ab initio MO studies on the photodissociation of C2<\/sub>H2<\/sub>\u00a0<\/span>from the S1<\/sub>\u00a0<\/span>(1<\/sup>Au<\/sub>) state II. Mechanism involving triplet states. Qiang Cui, Keiji Morokuma, Chem. Phys. Lett. 272,352 (1997)<\/p>\n

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)\u00a0<\/span>PDF version<\/a><\/p>\n

6. Ab initio MO studies on the photodissociation of methoxy family CX3<\/sub>Y (X=H, F; Y=O,S). from the A\u00a0<\/span>2<\/sup>A1<\/sub>\u00a0<\/span>state, Q. Cui, K. Morokuma, Chem. Phys. Lett. 263, 54 (1996)<\/p>\n

5. Ab initio MO studies on the photodissociation of C2<\/sub>H2<\/sub>.from the S1<\/sub>(1<\/sup>Au<\/sub>) state. Non-adiabatic effects and S-T interaction. Q. Cui, K. Morokuma, J. F. Stanton, Chem. Phys. Lett. 263, 46 (1996)<\/p>\n

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)\u00a0<\/span>PDF version\u00a0<\/span><\/a>[Correction: 118, 12252 (1996)]<\/a><\/p>\n

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)\u00a0<\/span>PDF version<\/a><\/p>\n

2. Analytical second derivatives for Effective Core Potential. Application to the study of Cp2<\/sub>Ru2<\/sub>(m<\/span>-H)4<\/sub>, and mechanism of the reaction Cu+CH2<\/sub>N2<\/sub>\u00a0<\/span>Q. Cui, D. G. Musaev, M. Svensson, K. Morokuma, J. Phys. Chem. 100, 10936 (1996)\u00a0<\/span>PDF version<\/a><\/p>\n

1. N2<\/sub>\u00a0<\/span>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)<\/p>\n","protected":false},"excerpt":{"rendered":"

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)\u00a0PDF version 23. The spin-fobidden reaction CH+N2\u00a0revisited. II. Non-adiabatic transition state theory and application, Q. Cui, K. Morokuma and […]<\/p>\n","protected":false},"author":10766,"featured_media":0,"parent":153,"menu_order":5,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/167"}],"collection":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/users\/10766"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/comments?post=167"}],"version-history":[{"count":2,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/167\/revisions"}],"predecessor-version":[{"id":169,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/167\/revisions\/169"}],"up":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/153"}],"wp:attachment":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/media?parent=167"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}