All Department Publications

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Cutler JN, Sanders JH, John PJ, De Stasio G, Gilbert B, Tan K. Chemical characterization of antiwear films generated by Tris- p-(perfluoroalkylether)phenyl phosphine using X-ray absorption spectroscopy. Wear. 1999;236:165-178.
Curtiss LA, Melendres CA, Reed AE, Weinhold F. THEORETICAL-STUDIES OF O-2(-)-(H2O)N CLUSTERS. Journal of Computational Chemistry. 1986;7:294-305.
Curtiss LA, Pochatko DJ, Reed AE, Weinhold F. INVESTIGATION OF THE DIFFERENCES IN STABILITY OF THE OC .. HF AND CO .. HF COMPLEXES. Journal of Chemical Physics. 1985;82:2679-2687.
Curro JG, Weinhold JD, McCoy JD, Yethiraj A. The structure of amorphous polymers near surfaces: athermal systems. Computational and Theoretical Polymer Science. 1998;8:159-168.
Cunningham R, Wang JX, Wellner D, Li LJ. Investigation and reduction of sub-microgram peptide loss using molecular weight cut-off fractionation prior to mass spectrometric analysis. Journal of Mass Spectrometry. 2012;47:1327-1332.
Cunningham R, Jany P, Messing A, Li LJ. Protein Changes in Immunodepleted Cerebrospinal Fluid from a Transgenic Mouse Model of Alexander Disease Detected Using Mass Spectrometry. Journal of Proteome Research. 2013;12:719-728.
Cullin DW, Yu L, Williamson JM, Miller TA. HIGH-RESOLUTION SPECTROSCOPY OF JET-COOLED SUBSTITUTED CYCLOPENTADIENYL RADICALS. Journal of Physical Chemistry. 1992;96:89-94.
Cullin DW, Yu L, Williamson JM, Platz MS, Miller TA. REINVESTIGATION OF THE ELECTRONIC-SPECTRUM OF THE PHENYLNITRENE RADICAL. Journal of Physical Chemistry. 1990;94:3387-3391.
Cullen SP, Mandel IC, Gopalan P. Surface-anchored poly(2-vinyl-4,4-dimethyl azlactone) brushes as templates for enzyme immobilization. Langmuir. 2008;24(23):13701-9.
Cullen SP, Liu X, Mandel IC, Himpsel FJ, Gopalan P. Polymeric brushes as functional templates for immobilizing ribonuclease A: study of binding kinetics and activity. Langmuir. 2008;24(3):913-20.
Cullen SP, Ha S, Lagally MG, Gopalan P. Photopatternable substrate-independent poly(glycidyl methacrylate-ran-2-(acryloyloxy) ethyl 2-methylacrylate) polymer films for immobilization of biomolecules. Journal of Polymer Science Part a-Polymer Chemistry. 2008;46:5826-5838.
Cui Q, Karplus M. Is a "proton wire" concerted or stepwise? A model study of proton transfer in carbonic anhydrase. Journal of Physical Chemistry BJournal of Physical Chemistry B. 2003;107:1071-1078.
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.
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, Morokuma K. Ab initio studies on the electronic excited states and photodissociation of O-3 anion. Journal of Chemical Physics. 1998;108:7684-7694.
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, Guo H, Karplus M. Combining ab initio and density functional theories with semiempirical methods. Journal of Chemical Physics. 2002;117:5617-5631.
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, 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, 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-+.
Cui Q, Elstner M, Karplus M. A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH). Journal of Physical Chemistry B. 2006;110:548-563.
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, Li G, Ma J, Karplus M. A normal mode analysis of structural plasticity in the biomolecular motor F(1)-ATPase. J Mol Biol. 2004;340(2):345-72.
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, Karplus M. Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations. Journal of Chemical Physics. 2000;112:1133-1149.
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, Lewis IA, Hegeman AD, Anderson ME, Li J, Schulte CF, Westler WM, Eghbalnia HR, Sussman MR, Markley JL. Metabolite identification via the Madison Metabolomics Consortium Database. Nature Biotechnology. 2008;26:162-164.
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.
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, 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, Thorgersen MP, Westler WM, Markley JL, Downs DM. Solution structure of YggX: A prokaryotic protein involved in Fe(II) trafficking. Proteins Structure Function & BioinformaticsProteins. 2006;62:578-586.
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.
Cui Q. Theoretical and computational studies of vectorial processes in biomolecular systems. Theoretical Chemistry Accounts. 2006;116:51.
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.
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.
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. Allostery and cooperativity revisited. Protein Science. 2008;17:1295-1307.
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, 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.
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, Karplus M. Triosephosphate isomerase: A theoretical comparison of alternative pathways. Journal of the American Chemical Society. 2001;123:2284-2290.
Cui Q. Theoretical analysis of mechanochemical coupling in the biomolecular motor myosin. Modelling Molecular Structure and Reactivity in Biological Systems. 2006:66-75.
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.
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 QA, Karplus M. Promoting modes and demoting modes in enzyme-catalyzed proton transfer reactions: A study of models and realistic systems [Review]. Journal of Physical Chemistry B. 2002;106:7927-7947.
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.
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, 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.
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.
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.

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