118. Proton Transfer Function of Carbonic Anhydrase: Insights from QM/MM simulations, D. Riccardi, S. Yang and Q. Cui, BBA-Prot. & Proteomics, Invited special issue on ``Carbonic Anhydrase and Superoxide Dismutase", In press (2009)
117. Curvature Generation and Pressure Profile in Membrane with lysolipids: Insights from coarse-grained simulations, J. Yoo and Q. Cui, Biophys. J. In press (2009)
116. The hydrolysis activity of Adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of transition state, Y. Yang and Q. Cui, J. Phys. Chem. A (R. M. Pitzer Festschrift), In press (2009)
115. CHARMM: The biomolecular simulation program, B. R. Brooks, et al., Q. Cui, et al., M. Karplus, J. Comp. Chem. In press (2009)
114. Multi-scale methods for the description of chemical events in biological systems, M. Elstner and Q. Cui, in NIC (John von Neumann Institut fur Computing) series. In press (2009) Invited Book Chapter
113. Does water relayed proton transfer play a role in phosphoryl transfer reactions? A theoretical analysis of uridine 3'-m-nitrobenzyl phosphate isomerization in water and tert-butanol, Y. Yang and Q. Cui, J. Phys. Chem. B 113, 4930-4939 (2009)
112. Microscopic pKa analysis of Glu 286 in Cytochrome c Oxidase ( Rhodobacter sphaeroids): towards a consistent molecular model, N. Ghosh, X. Prat-Resina, M. Gunner and Q. Cui*, Biochem. 48, 2468-2485 (2009)
111. A computational framework for mechanical response of macromolecules: application to
the salt concentration dependence of DNA bendability, L. Ma, A. Yethiraj, X. Chen* and Q. Cui*, Biophys. J. 96, 3543-3554 (2009)
110. Application of elastic network models to proteins in the crystalline state, D. Riccardi, Q. Cui and G. Phillips, Jr.* Biophys. J. 96, 464-475 (2009)
109. Mechanochemical coupling in molecular motors: insights from molecular simulations of the myosin motor domain, H. Yu, Y. Yang, L. Ma and Q. Cui*, Book Chapter in Energy Flows in Proteins, Eds. D. Leitner and J. E. Straub, CRC Press In press (2009) Invited Book Chapter
108. Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization, Y. Yang, H. Yu, D. York, M. Elstner* and Q. Cui*, J. Chem. Theo. Comp., 4, 2067-2084 (2008)
107. Computational Molecular Biomechanics: A Hierarchical Multiscale Framework with Applications to Gating of Mechanosensitive Channels of Large Conductance, X. Chen* & Q. Cui*, Book Chapter in Advances in Computational NanoMechanics, In press (2008) Invited Book Chapter
106. Mechanosensitive Channels: Insights from Continuum-Based Simulations, Y. Tang, J. Yoo, A. Yethiraj, Q. Cui* and X. Chen*, Cell Biochem. & Biophys., 52, 1-18 (2008) Invited Review
105. Amino acids with an intermolecular proton bond as the proton storage site in bacteriorhodopsin, P. Phatak&, N. Ghosh&, H. Yu, Q. Cui* and M. Elstner*, Proc. Natl. Acad. Sci. USA, 105, 19672-19677 (2008) [&These authors contributed equally]
104. Extensive conformational changes are required to turn on ATP hydrolysis in myosin, Y. Yang, H. Yu and Q. Cui*, J. Mol. Biol., 381, 1407-1420 (2008)
103. pKa of residue 66 in Staphylococal nuclease: insights from QM/MM simulations with conventional sampling, N. Ghosh, Q. Cui*, J. Phys. Chem. B, 112, 8387-8397 (2008) (Cover)
102. Gating Mechanisms of Mechanosensitive Channels of Large Conductance
Part II: Systematic Study of Conformational Transitions, Y. Tang, J. Yoo, A. Yethiraj, Q. Cui and X. Chen*, Biophys. J. 95, 581-596 (2008) (Cover)
101. Gating Mechanisms of Mechanosensitive Channels of Large Conductance
Part I: A Continuum Mechanics-Based Hierarchical Framework, X. Chen*, Q. Cui, Y. Tang, J. Yoo and A. Yethiraj, Biophys. J. 95, 563-580 (2008)
100. QM/MM and multi-scale methods for the simulation of biochemical processes in complex environments, Q. Cui and M. Elstner, in Solvation effects on molecules and biomolecules: Computational methods and applications, Ed. S. Canuto, Springer Series: Challenges and Advances in Computational Chemistry and Physics, In press (2008) Invited Book Chapter
99. ``Multi-scale" QM/MM methods with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Method, Q. Cui and M. Elstner, in Multi-scale Quantum Models for Biocatalysis, Eds. D. York, T. Lee, In press (2008) Invited Book Chapter
98. Does Arg remain protonated in the lipid membrane? Insights from microscopic pKa calculations, J. Yoo and Q. Cui*, Biophys. J. Lett, L61-L63 (2008)
97. Functional Motions in Biomolecules: Insights from Computational Studies at Multiple Scales, A. W. van Wynsberghe, L. Ma, X. Chen and Q. Cui*, in "Computational Structural Biology", Eds. T. Schwede, M. Peitsch, pp253-298 World Scientific (2008)
96. Proton transfer in Carbonic Anhydrase is controlled by electrostatics rather than the orientation of the acceptor group, D. Riccardi, P. Koenig, H. Guo and Q. Cui*, Biochem., 47, 2369-2378 (2008)
95. Allostery and Cooperativity Revisited, Q. Cui, M. Karplus, Protein Sci., 17, 1295-1307 (2008)
94. Establishing effective simulation protocols for $\beta$ and $\alpha/\beta$ mixed peptides. II. Molecular Mechanical (MM) model for Cyclic $\beta$-residue, X. Zhu, A. Yethiraj and Q. Cui, J. Phys. Chem. B, 112, 5439-5448(2008)
93. Discovery and mechanistic study of Al-III-catalyzed transamidation of tertiary amides, J. M. Hoerter, K. M. Otte, S. H. Gellman, Q. Cui and S. S. Stahl, J. Am. Chem. Soc., 130, 647-654 (2008)
92. The vibrational spectra of protonated water clusters:
A benchmark for SCC-DFTB, H. Yu and Q. Cui*, J. Chem. Phys., 127, 234504 (2007)
91. Antibiotic deactivation by a dizinc $\beta$-Lactamase: Mechanistic insights from QM/MM and DFT studies, D. Xu, H. Guo* and Q. Cui, J. Am. Chem. Soc., 129, 10814-10822 (2007)
90. Numerical simulations of patch clamp and nanoindentation experiments on mechanosensitive channels of large conductance, Y. Tang, X. Chen*, J. Yoo and A. Yethiraj, Q. Cui, J. Exp. Mech. 49, 35-46 (2009) [Published on line: 3 Jul 2007]
89. The activation mechanism of a signaling protein at atomic resolution from advanced computations, L. Ma, Q. Cui, J. Am. Chem. Soc., 129, 10261-10268 (2007)
88. Application of the computationally efficient self-consistent-charge density-functional-tight-binding method to Magnesium-containing molecules, Z. Cai, P. Lopez, J. R. Reimers, Q. Cui and M. Elstner, J. Phys. Chem. A (DFTB Symposium issue), 111, 5743-5750 (2007)
87. Extension of the Self-Consistent-Charge Tight-Binding-Density-Functional (SCC-DFTB)
method: third order expansion of the DFT total energy and introduction of a modified effective
Coulomb interaction, Y. Yang, H. Yu, D. York, Q. Cui and M. Elstner, J. Phys. Chem. A 111, 10861-10873 (2007)
86. Interactions between phosphate and water in solution: a Natural Bond Orbital based analysis in a QM/MM framework, Y. Yang, Q. Cui, J. Phys. Chem. B Lett., 111, 3999-4002 (2007)
85. pKa analysis for the zinc-bound water in Human Carbonic Anhydrase II: benchmark for "multi-scale" QM/MM simulations and mechanistic implications, D. Riccardi, Q. Cui, J. Phys. Chem. A, Special Issue in SCC-DFTB, 111, 5703-5711 (2007) PDF
84. Antibiotic binding to metallo-beta-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies, D. Xu, H. Guo and Q. Cui, J. Phys. Chem. A, Special Issue in SCC-DFTB, 111, 5630-5636 (2007)
83. Establishing effective simulation protocols for $\beta$ and mixed $\alpha/\beta$ peptides, 1. QM and QM/MM models, X. Zhu, A. Yethiraj and Q. Cui, J. Chem. Theo. Comp., 3, 1538-1549 (2007)
82. Mechanochemical coupling in myosin motor domain, II. Analysis of critical residues, H. Yu, L. Ma, Y. Yang and Q. Cui, PLoS Comp. Biol. 3, 0214 (2007) PDF
81. Mechanochemical coupling in myosin motor domain, I. Equilibrium active site simulations, H. Yu, L. Ma, Y. Yang and Q. Cui, PLoS Comp. Biol. 3, 0199 (2007) PDF
80. TiIV-mediated reactions between primary amines and secondary carboxamides: Amidine formation versus transamidation, D. A. Kissounko, J. M. Hoerter, I. A. Guzei, Q. Cui, S. H. Gellman, S. S. Stahl, J. Am. Chem. Soc., 129, 1776-1783 (2007) PDF
79. Protein structural variation in computational models and crystallographic data, D. A. Kondrashov, A. W. Van Wynsberghe, R. M. Bannen, Q. Cui and G. N. Phillips, Jr., Structure, 15, 169-177 (2007) PDF
78. A specific reaction parameterization for the AM1/d Hamiltonian for transphosphorylation reactions, K. Nam, Q. Cui, J. Gao, D. M. York, J. Theo. Comp. Chem., 3, 486-504 (2007) PDF
77. "Proton holes" in long-range proton transfers in solution and enzymes, D. Riccardi, P. Konig, H. Yu, X. Prat-Resina, M. Elstner, T. Frauenheim, Q. Cui, J. Am. Chem. Soc., 128, 16302-16311 (2006) PDF
76. Interpreting correlated motions using normal mode analysis, A. W. Van Wynsberghe, Q. Cui, Structure, 14, 1647-1653 (2006) PDF
75. Temperature dependence of salt-protein association is sequence specific, L. Ma, Q. Cui, Biochem. 45, 14466-14472 (2006) PDF
74. Optimization and evaluation of a coarse-grained model of protein motion using X-ray crystal data, D. A. Kondrashov, Q. Cui and G. N. Phillips, Jr., Biophys. J. 91, 2760-2767 (2006) PDF
73. A finite element framework for studying mechanical response of macromolecules: Application to the gating of the mechanosensitive channel, MscL, Y. Tang, G. Cao, X. Chen, J. Yoo, A. Yethiraj, Q. Cui, Biophys. J. 91, 1248-1263 (2006) PDF version (Cover)
72. Effects of Temperature and Salt Concentration on the Structural Stability of Human Lymphotactin: Insights from Molecular Simulations, M. Formaneck, L. Ma, Q. Cui, J. Am. Chem. Soc. 128, 9506-9517 (2006) PDF version
71. The use of a generalized Born model for the analysis of protein conformational transitions. A comparative study with explicit solvent simulations for chemotaxis Y Protein (CheY), M. Formaneck, Q. Cui, J. Comput. Chem. 27, 1923-1943 (2006) PDF version
70. Development of effective QM/MM methods for complex biophysical processes, D. Riccardi, et al.,Q. Cui, J. Phys. Chem. B Feature Article, J. Phys. Chem. B 110, 6458-6469 (2006) PDF version (Cover)
69. Reconciling the "old" and "new" views of protein allostery. A molecular simulation study of chemotaxis Y protein (CheY) M. Formaneck, L. Ma, Q. Cui, Proteins, 63, 846-867 (2006) PDF version
68. Hydrogenation of Imines by Hydroxycyclopentadienyl Ruthenium Hydride: Intramolecular Trapping Evidence for Hydride and Proton Transfer Outside the Coordination Sphere of the Metal, C. P. Casey, G. A. Bikzhanova, Q. Cui, and I. A. Guzei, J. Am. Chem. Soc., 127, 14062-14071 (2005) PDF version
67. Towards theoretical analysis of long-range proton transfer kinetics in biomolecular pumps, P. Koenig, N. Ghosh, M. Hoffman, M. Elstner, Th. Frauenheim, Q. Cui, J. Phys. Chem. A (Truhlar Issue), 110, 548-563 (2006) PDF version
66. Comparisons of mode analyses at different resolutions applied to nucleic acid systems, A. Van Wynsberghe, Q. Cui, Biophys. J., 89, 2939-2949 (2005) (Cover) PDF version
65. Theoretical analysis of mechanochemical coupling in myosin, Q. Cui, Special Issue in Royal Society Chemistry, p66-75 (2006) PDF version
64. Benchmark calculations of proton affinities and gas phase basicities of molecules important in the study of biological phosphoryl transfer, K. Range, D. Riccardi, Q. Cui, M. Elstner and D. M. York, PhysChemChemPhys, 7, 3070-3079 (2005)
63. Theoretical and computational studies of vectorial processes in biomolecules, Q. Cui, Special Issue on "New Perspectives in Theoretical Chemistry" in Theoretical Chemistry Accounts, 116, 51-59 (2006) PDF version
62. pKa calculations in solution and proteins using free energy perturbations and hybrid QM/MM simulations, D. Riccardi, P. Schaefer, Q. Cui, J. Phys. Chem. B, 109, 17715-17733 (2005) (Cover) PDF version
61. Reliable treatment of long-range electrostatics in combined QM/MM simulation of macromolecules, P. Schaefer, D. Riccardi, Q. Cui, J. Chem. Phys. 123, 014905 (2005) PDF version
60. Direct determination of reaction path and saddle points on the potential of mean force surface, G. Li, Q. Cui, J. Mol. Graphics & Modelling, Special Issue for Prof. I. Hillier, 24, 82-93 (2005) PDF version
59. A critical evaluation of different QM/MM frontier treatments using SCC-DFTB as the QM method, P. Koenig, M. Hoffman, Th. Frauenheim, Q. Cui, J. Phys. Chem. B, 109, 9082-9095 (2005) PDF version
58. Normal mode analysis of macromolecules: from enzyme active site to molecular machines, G. Li, A. van Wynsberghe, O. N. A. Demerdash, Q. Cui, In Normal mode analysis in chemistry and biology: algorithms and applications, Eds. Q. Cui, I. Bahar, CRC Press, 2005
57. Hydrogen elimination from a hydroxycyclopentadienyl Ruthenium (II) hydride: study of hydrogen activation in a ligand-metal bifunctional hydrogenation catalyst, C. P. Casey, J. B. Johnson, S. W. Singer and Q. Cui, J. Am. Chem. Soc. 127, 3100-3109 (2005) PDF version
56. QM/MM Studies of Enzyme Catalyzed Dechlorination of 4-Chlorobenzoyl-CoA and Their Implications to Kinetic Model, D. Xu, Y. Wei, J. Wu, D. Dunaway-Mariano and H. Guo, Q. Cui, J. Gao, J. Am. Chem. Soc. 126, 13649-13658 (2004) PDF version
55. Normal mode analysis suggests protein flexibility modulation throughout RNA polymerase's functional cycle, A. Van Wynsberghe, G. Li, Q. Cui, Biochem. 43, 13083-13096 (2004) PDF version
54. The importance of van der Waals interactions in QM/MM simulations, D. Riccardi, G. Li, Q. Cui, J. Phys. Chem. B 108, 6467-6478 (2004) PDF version
53. A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-Chlorobenzoyl-CoA dehalogenase, D. Xu, H. Guo, J. Gao and Q. Cui, Chem. Comm. 7, 892-893 (2004) PDF version
52. A normal mode analysis of structural plasticity in the biomolecular motor F1-ATPase, Q. Cui, G. Li, J. Ma, M. Karplus, J. Mol. Biol. 340, 345-372 (2004) PDF version
51. Mechanochemical coupling in myosin. A theoretical analysis of ATP hydrolysis with molecular dynamics and combined QM/MM reaction path calculations, G. Li, Q. Cui, J. Phys. Chem. B 108, 3342-3357 (2004) PDF version
50. Analysis of functional motions in "Brownian molecular machines" with an efficient block normal mode approach. Myosin-II and Ca2+-ATPase, G. Li, Q. Cui, Biophys. J. 86, 743-763 (2004) PDF version
49. What is so special about Arg 55 in the catalysis of cyclophilin A? Insights from hybrid QM/MM simulations, G. Li, Q. Cui, J. Am. Chem. Soc. 125, 15028-15038(2003) PDF version
48. pKa calculations with combined QM/MM free energy perturbations, G. Li, Q. Cui, J. Phys. Chem. B 107, 14521-14528 (2003) PDF version
47. Catalysis and specificity in enzymes: A study of triosephosphate isomerase (TIM) and comparison with methylglyoxal synthase (MGS), Q. Cui, M. Karplus, Adv. Prot. Chem. (Review) 66, 315-372 (2003) PDF version
46. Free energy perturbation calculations with combined QM/MM potentials. Complications, simplifications and application to redox potential calculations, G. Li, X. Zhang, Q. Cui, J. Phys. Chem. B, 107, 8643-8653 (2003) PDF version
45. The missing link between thermodynamics and structure in F1-ATPase, W. Yang, Y. Q. Gao, Q. Cui, J. Ma, M. Karplus, Proc. Natl. Acad. Sci. USA, 100, 874-879 (2003) PDF version
44. Kinetic isotope effects for concerted multiple proton transfer: A direct dynamics study of an active site model of carbonic anhydrase II, Z. Smedarchina, W. Siebrand, A. Fernandez-Ramos, Q. Cui, J. Am. Chem. Soc. 125, 243-251 (2003) PDF version
43. The functional specificities of Methylglyoxal Synthase (MGS) and Triosephosphate Isomerase (TIM) are not due to stereoelectronic effects: A combined QM/MM analysis, X. Zhang, D. H. T. Harrison, Q. Cui, J. Am. Chem. Soc. 124, 14871-14878 (2002) PDF version
42. Combining implicit solvent models with hybrid QM/MM methods - A critical test with glycine, Q. Cui, J. Chem. Phys. 117, 4720-4728 (2002) PDF version
41. A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca2+-ATPase, G. Li, Q. Cui, Biophys. J, 83, 2457-2474 (2002) PDF version
40. Calculating accurate redox potentials in enzymes with a combined QM/MM free energy perturbation approach, M. S. Formaneck, G. Li, X. Zhang, Q. Cui, J. Theo. Comput. Chem. (Invited article), 1, 53 (2002) PDF version
2009
2008
2007
2006
2005
2004
2003
2002
36. Modeling zinc in biomolecules with the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) method: application to structural and energetical analysis, M. Elstner, Q. Cui, P. Munih, E. Kaxiras, T. Frauenheim, and M. Karplus, J. Comput. Chem. 24, 565-581 (2003) PDF version
35. Combining ab initio and density functional theory with semi-empirical methods , Q. Cui, H. Guo, M. Karplus, J. Chem. Phys. 117, 5617-5631 (2002) PDF version
34. A dynamical analysis of the rotation mechanism for conformational change in F1-ATPase, J. Ma, T. C. Flynn, Q. Cui, A. Leslie, J. E. Walker, M. Karplus, Structure, 10, 921-930 (2002) PDF version
33. Promoting modes and demoting modes in enzyme catalyzed proton transfer reactions: A study of models and realistic systems, Q. Cui, M. Karplus, J. Phys. Chem. B 106, 7927-7947 (2002) PDF version
32. QM/MM Studies of the Triosephosphate Isomerase (TIM) Catalyzed Reactions: The effect of geometry and tunneling on proton transfer rate constants, Q. Cui, M. Karplus J. Am. Chem. Soc. 124, 3093 (2002) PDF version
31. QM/MM Studies of the Triosephosphate Isomerase (TIM) Catalyzed Reactions: Verification of Methodology and Analysis of the Reaction Mechanisms, Q. Cui, M. Karplus J. Phys. Chem. B 106, 1768 (2002) PDF version
30. A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH), Q. Cui, M. Elstner, M. Karplus, J. Phys. Chem. B 106, 2721 (2002) PDF version
29. Substrate conformational transitions in the active site of chorismate mutase: Their role in the catalytic mechanism, H. Guo, Q. Cui, W. N. Lipscomb and M. Karplus, Proc. Natl. Acad. Sci. USA 98, 9032 (2001) PDF version
28. Triosephosphate Isomerase: A Theoretical Comparison of Alternative Pathways, Q. Cui, M. Karplus, J. Am. Chem. Soc. 123, 2284 (2001) PDF version
27. A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method, Q. Cui, M. Elstner, E. Kaxiras, T. Frauenheim, M. Karplus, J. Phys. Chem. B 105, 569,(2001) PDF version
26. Molecular Properties from combined QM/MM methods. II. Chemical shifts in large molecules. Q. Cui, M. Karplus, J. Phys. Chem. B 104, 3721 (2000) PDF version
25. Molecular Properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations. Q. Cui, M. Karplus, J. Chem. Phys. 112, 1133 (2000) PDF version
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. Pt3 and 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)
1. Theoretical studies of the N2 Cleavage by Three-Coordinated Group VI complexes ML3, D. G. Musaev, Q. Cui, M. Svensson and K. Morokuma, ACS Symposium Series, 721, 198 (1998)
Postdoc Years, Harvard University (1998 - 2001)
39. Is "proton wire" concerted or step-wise? A model study of proton transfers in carbonic anhydrase, Q. Cui, M. Karplus, J. Phys. Chem. B 107, 1071-1078 (2003) PDF version
Graduate School, Emory University (1993-1997)
Book Chapters