All Department Publications

Found 179 results
Author Title Type [ Year(Desc)]
Filters: Author is Cui, Q.  [Clear All Filters]
1995
Cui Q, Musaev DG, Svensson M, Sieber S, Morokuma K. N-2 CLEAVAGE BY 3-COORDINATE GROUP-6 COMPLEXES - W(III) COMPLEXES WOULD-BE BETTER THAN MO(III) COMPLEXES. Journal of the American Chemical Society. 1995;117:12366-12367.
1996
Cui Q, Morokuma K, Stanton JF. Ab initio MO studies on the photodissociation of C2H2 from the S-1((1)A(u)) state. Non-adiabatic effects and S-T interaction. Chemical Physics Letters. 1996;263:46-53.
Cui Q, Morokuma K. Ab initio MO studies on the photodissociation of the methoxy family CX(3)Y (X=H,F; Y=O,S) from the (A)over-tilda(2)A(1) state. Chemical Physics Letters. 1996;263:54-62.
Liu RF, Cui Q, Dunn KM, Morokuma K. Ab initio molecular orbital study of the mechanism of photodissociation of trans-azomethane. Journal of Chemical Physics. 1996;105:2333-2345.
Cui Q, Musaev DG, Svensson M, Morokuma K. Analytical second derivatives for effective core potential. Application to transition structures of Cp(2)Ru(2)(mu-H)(4) and to the mechanism of reaction Cu+Ch(2)N(2). Journal of Physical Chemistry. 1996;100:10936-10944.
Huang H, Alvarez K, Cui Q, Barnhart TM, Snyder P, PennerHahn JE. Infrared spectroscopic characterization of cyanocuprates (vol 118, pg 8808, 1996). Journal of the American Chemical Society. 1996;118:12252-12252.
1997
Cui Q, Morokuma K. Ab initio MO studies on the photodissociation of C2H2 from the S-1((1)A(u)) state .2. Mechanism involving triplet states. Chemical Physics Letters. 1997;272:319-327.
Cui Q, Morokuma K. Ab initio study of nonadiabatic interactions in the photodissociation of ketene. Journal of Chemical Physics. 1997;107:4951-4959.
Cui Q, Musaev DG, Morokuma K. Molecular orbital study of the mechanism of platinum(0)-catalyzed alkene and alkyne diboration reactions. Organometallics. 1997;16:1355-1364.
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. 2. Pd-3 and Pt-3. Journal of Physical Chemistry A. 1998;102:6373-6384.
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.
Morokuma K, Cui Q, Liu ZW. Potential-energy surfaces and their dynamic implications. Faraday Discussions. 1998;110:71-89.
G. MD, Cui Q, Mats S, Keiji M. Theoretical Studies of the N2 Cleavage by Three-Coordinate Group 6 Complexes ML3. In: Transition State Modeling for Catalysis. Transition State Modeling for Catalysis. ; 1998. pp. 198-207.
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.
1999
Kaledin AL, Cui Q, Heaven MC, Morokuma K. Ab initio theoretical studies on photodissociation of HNCO upon S-1((1)A '')<- S-0((1)A(')) excitation: The role of internal conversion and intersystem crossing. Journal of Chemical Physics. 1999;111:5004-5016.
Cui Q, Morokuma K. The spin-forbidden reaction CH((2)Pi)+N-2 -> HCN+N(S-4) revisited I. Ab initio study of the potential energy surfaces. Theoretical Chemistry Accounts. 1999;102:127-133.
Cui Q, Morokuma K, Bowman JM, Klippenstein SJ. The spin-forbidden reaction CH((2)Pi)+N-2 -> HCN+N(S-4) revisited. II. Nonadiabatic transition state theory and application. Journal of Chemical Physics. 1999;110:9469-9482.
2000
Cui Q, Karplus M. Molecular properties from combined QM/MM methods. 2. Chemical shifts in large molecules. Journal of Physical Chemistry B. 2000;104:3721-3743.
Cui Q, Karplus M. Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations. Journal of Chemical Physics. 2000;112:1133-1149.
2001
Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method. Journal of Physical Chemistry B. 2001;105:569-585.
Guo H, Cui Q, Lipscomb WN, Karplus M. Substrate conformational transitions in the active site of chorismate mutase: Their role in the catalytic mechanism. Proceedings of the National Academy of Sciences of the United States of America. 2001;98:9032-9037.
Cui Q, Karplus M. Triosephosphate isomerase: A theoretical comparison of alternative pathways. Journal of the American Chemical Society. 2001;123:2284-2290.
2002
Li G, Cui Q. A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca(2+)-ATPase. Biophys J. 2002;83(5):2457-74.
Li GH, Cui Q. A coarse-grained normal mode approach for macromolecules: An efficient implementation and application to Ca2+-ATPase. Biophysical Journal. 2002;83:2457-2474.
Cui Q, Guo H, Karplus M. Combining ab initio and density functional theories with semiempirical methods. The Journal of Chemical Physics. 2002;117:5617-5631.
Cui Q, Guo H, Karplus M. Combining ab initio and density functional theories with semiempirical methods. Journal of Chemical Physics. 2002;117:5617-5631.
Cui Q. Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine. Journal of Chemical Physics. 2002;117:4720-4728.
Ma JP, Flynn TC, Cui Q, Leslie AGW, Walker JE, Karplus M. A dynamic analysis of the rotation mechanism for conformational change in F-1-ATPase. StructureStructure. 2002;10:921-931.
Ma J, Flynn TC, Cui Q, Leslie AGW, Walker JE, Karplus M. A dynamic analysis of the rotation mechanism for conformational change in F(1)-ATPase. Structure. 2002;10(7):921-31.
Zhang X, Harrison DHT, Cui Q. Functional specificities of methylglyoxal synthase and triosephosphate isomerase: a combined QM/MM analysis. J Am Chem Soc. 2002;124(50):14871-8.
Zhang XD, Harrison DHT, Cui Q. Functional Specificities of methylglyoxal synthase and triosephosphate isomerase: A combined QM/MM analysis. Journal of the American Chemical Society. 2002;124:14871-14878.
Cui Q, Karplus M. {Promoting modes and demoting modes in enzyme-catalyzed proton transfer reactions: a study of models and realistic systems}. J. Phys. Chem. B. 2002;106:7927–7947.
Cui Q, Karplus M. Quantum mechanical/molecular mechanical studies of the triosephosphate isomerase-catalyzed reaction: verification of methodology and analysis of reaction mechanisms. J. Phys. Chem. B. 2002;106:1768–1798.
Cui Q, Karplus M. Quantum mechanical/molecular mechanical studies of the triosephosphate isomerase-catalyzed reaction: Verification of methodology and analysis of reaction mechanisms. Journal of Physical Chemistry BJournal of Physical Chemistry B. 2002;106:1768-1798.
Cui Q, Karplus M. Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: Effect of geometry and tunneling on proton-transfer rate constants. Journal of the American Chemical Society. 2002;124:3093-3124.
Cui Q, Karplus M. Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants. J Am Chem Soc. 2002;124:3093-124.
Cui Q, Elstner M, Karplus M. A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH). Journal of Physical Chemistry BJournal of Physical Chemistry B. 2002;106:2721-2740.
Cui Q, Elstner M, Karplus M. {A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (ladh)}. J. Phys. Chem. B. 2002;106:2721–2740.
2003
Formaneck MS, Li GH, Zhang XD, Cui Q. Calculating accurate redox potentials in enzymes with a combined QM/MM free energy perturbation approach. Journal of Theoretical and Computational Chemistry. 2003;1:53-67.
Cui Q, Karplus M. Catalysis and specificity in enzymes: A study of triosephosphate isomerase and comparison with methyl glyoxal synthase [Review]. Protein SimulationsProtein Simulations. 2003;66:315-+.
Li G, Zhang X, Cui Q. Free Energy Perturbation Calculations with Combined QM/MM Potentials Complications, Simplifications, and Applications to Redox Potential Calculations. The Journal of Physical Chemistry B. 2003;107:8643-8653.
Li GH, Zhang XD, Cui Q. Free energy perturbation calculations with combined QM/MM Potentials complications, simplifications, and applications to redox potential calculations. Journal of Physical Chemistry BJournal of Physical Chemistry B. 2003;107:8643-8653.

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