ChemPhysChem

Cover image for ChemPhysChem

May 2, 2008

Volume 9, Issue 7

Pages 941–1082

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Concept
    7. Communications
    8. Articles
    9. Book Reviews
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    1. Cover Picture: Transport Processes at α-Quartz–Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations (ChemPhysChem 7/2008) (page 941)

      Waheed A. Adeagbo, Nikos L. Doltsinis, Ksenia Klevakina and Jörg Renner

      Version of Record online: 28 APR 2008 | DOI: 10.1002/cphc.200890027

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      The cover picture illustrates a system of liquid water sandwiched between two hydroxylated quartz surfaces investigated by W. A. Adeagbo et al. (p. 994). Quartz dissolution at high temperature and pressure is studied using coordination constrained ab initio molecular dynamics simulations. Snapshots of various important stages of the dissolution process are shown, corresponding to the marked points along the plotted free energy profile which is obtained by thermodynamic integration. Two bulk SiO bonds are successively broken whilst each time a new SiO bond is simultaneously formed with a water molecule which dissociates into H+ and OH. The final product is solvated silicic acid, Si(OH)4, and a fully protonated surface defect site.

  2. Graphical Abstract

    1. Top of page
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    3. Graphical Abstract
    4. News
    5. Review
    6. Concept
    7. Communications
    8. Articles
    9. Book Reviews
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  3. News

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    3. Graphical Abstract
    4. News
    5. Review
    6. Concept
    7. Communications
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    9. Book Reviews
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  4. Review

    1. Top of page
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    4. News
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    7. Communications
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    1. From Valleys to Ridges: Exploring the Dynamic Energy Landscape of Single Membrane Proteins (pages 954–966)

      Harald Janovjak, K. Tanuj Sapra, Alexej Kedrov and Daniel J. Müller

      Version of Record online: 17 MAR 2008 | DOI: 10.1002/cphc.200700662

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      Folding and unfolding: Membrane proteins are essential for many biological processes. Single-molecule force spectroscopy is used to unravel the pathways of the folding and unfolding of single membrane proteins (see graphic). The defining parameters of the energy landscape of protein folding, such as the barrier position, reaction kinetics and roughness can thus be extracted with high precision.

  5. Concept

    1. Top of page
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    3. Graphical Abstract
    4. News
    5. Review
    6. Concept
    7. Communications
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    1. Flow-Guided Assembly Processes (pages 967–973)

      Shengnian Wang, Jingjiao Guan and L. James Lee

      Version of Record online: 20 MAR 2008 | DOI: 10.1002/cphc.200700586

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      Dynamic self-assembly: When external forces are exerted on self-assembly, non-thermodynamic effects influence and facilitate the molecular organization process. Flow-guided assembly processes (see figure) produce patterned or gradient functional surfaces either on solid surfaces or in deep micro- and nanoscale channels, by surface tension, hydrodynamics and electrokinetics.

  6. Communications

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    7. Communications
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    1. Unique Reactivity of Confined Metal Atoms on a Silicon Substrate (pages 975–979)

      Yun-Xi Yao, Xin Liu , Qiang Fu, Wei-Xue Li , Da-Li Tan and Xin-He Bao

      Version of Record online: 20 MAR 2008 | DOI: 10.1002/cphc.200700840

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      Electronic effects: The unusual reactivity of the Ag monolayer compared to the bulk Ag surface on Si(111) (see figure) is due to the confinement of the 5sp electrons. This change in reactivity has significant effects on the surface activity and selectivity, which could result in novel catalytic properties.

    2. Tuning of the H-Transfer Coordinate in Primitive versus Well-Evolved Enzymes (pages 980–982)

      Atsushi Yahashiri, Elizabeth E. Howell and Amnon Kohen

      Version of Record online: 28 APR 2008 | DOI: 10.1002/cphc.200800067

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      Born to tunnel? The nature of H-transfer in reactions catalyzed by the primitive R67 dihydrofolate reductase is compared to that in the well-evolved chromosomal enzyme (cDHFR). In contrast to cDHFR, R67 has a poorly optimized reaction coordinate and a non-ideal donor–acceptor distance for H-tunneling.

  7. Articles

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    7. Communications
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    1. You have full text access to this OnlineOpen article
      (Thermo)dynamic Role of Receptor Flexibility, Entropy, and Motional Correlation in Protein–Ligand Binding (pages 983–988)

      Riccardo Baron and J. Andrew McCammon 

      Version of Record online: 16 APR 2008 | DOI: 10.1002/cphc.200700857

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      Drug design: The role played by receptor flexibility in protein–ligand binding (thermo)dynamics is revealed by molecular dynamics simulations of the W191G cavity mutant of cytochrome c peroxidase (see figure). Accounting for entropic contributions (equation image) is possible, and their explicit treatment improves the understanding of (bio)molecular association and the development of accurate drug-design.

    2. Intrachain versus Interchain Electron Transport in Poly(fluorene-alt-benzothiadiazole): A Quantum-Chemical Insight (pages 989–993)

      Antoine Van Vooren, Ji-Seon Kim and Jérôme Cornil

      Version of Record online: 3 APR 2008 | DOI: 10.1002/cphc.200700847

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      On the hop: A series of hopping events between BT units (see figure) is used as the basis of quantum-chemical calculations for the relative efficiency of intrachain versus interchain electron transport in an alternating copolymer F8BT. The results rationalize the significantly lower electron mobility in annealed F8BT thin films and the small mobility anisotropy measured for electrons in aligned films.

    3. Transport Processes at α-Quartz–Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations (pages 994–1002)

      Waheed A. Adeagbo, Nikos L. Doltsinis, Ksenia Klevakina and Jörg Renner

      Version of Record online: 11 APR 2008 | DOI: 10.1002/cphc.200700819

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      Hydroxylation of quartz surfaces: Car–Parrinello MD simulations, performed at high temperature and pressure, investigate processes at the α-quartz–water interface (see snapshot series). The model system initially has O-terminated and Si-terminated surfaces sandwiching a film of liquid water. Eventually, both surfaces are fully hydroxylated and no further chemical reactions are observed.

    4. Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing Heterocycles (pages 1003–1009)

      Weizhou Wang and Pavel Hobza

      Version of Record online: 3 APR 2008 | DOI: 10.1002/cphc.200700587

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      Nitrogen substitution: The π–π interactions between benzene and its isoelectronic aromatic nitrogen heterocycles pyridine, pyrimidine, 1,3,5-triazine, 1,2,3-triazine, 1,2,4,5-tetrazine and 1,2,3,4,5-pentazine are systematically investigated by ab initio and DFT calculations, in which T-shaped and parallel-displaced structures are considered (see figure).

    5. Tuning Colloidal Interactions Through Coordination Chemistry (pages 1010–1019)

      Mathieu Joubert and Martin In

      Version of Record online: 16 APR 2008 | DOI: 10.1002/cphc.200700593

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      Intermicellar interactions: The interactions of surfactant micelles functionalized with complexing groups in the presence of co-ordination centres such as Al3+ cations are switched from attractive to repulsive and lead to the formation of clustered micelles (see figure). Phase behavior and small-angle neutrons scattering follow the assembly process at all relevant length scales.

    6. Photofragmentation of 2-Deoxy-D-Ribose Molecules in the Gas Phase (pages 1020–1029)

      Gemma Vall-llosera, Michael A. Huels, Marcello Coreno, Antti Kivimäki, Katarzyna Jakubowska, Marek Stankiewicz and Elisabeth Rachlew

      Version of Record online: 20 MAR 2008 | DOI: 10.1002/cphc.200700635

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      DNA damage: The sugar moiety of DNA (2-deoxy-D-ribose, dR) may fragment following a multitude of pathways upon absorption of vacuum ultraviolet photons (see figure). This multibond fragmentation leads to complex lesions within the DNA strands and, most likely, to subsequent reactions of the neutral or charged fragments with the surrounding DNA molecules.

    7. Understanding the Supramolecular Self-Assembly of the Fullerene Derivative PCBM on Gold Surfaces (pages 1030–1035)

      Yang Wang, Manuel Alcamí and Fernando Martín

      Version of Record online: 11 APR 2008 | DOI: 10.1002/cphc.200700725

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      Controlled hydrogen bonding: At high coverage, the self-assembly of a fullerene derivative (PCBM) on the Au(111) surface (see figure) is primarily controlled by hydrogen bonding between the PCBM tails. Gas phase simulations agree well with experiments, as due to the large size of the fullerene cage, the hydrogen bonds are far away from the surface.

    8. Orientation Ordering of Nanoparticle Ag/Co Cores Controlled by Electric and Magnetic Fields (pages 1036–1039)

      Katarína Gmucová, Martin Weis, Vojtech Nádaždy and Eva Majková

      Version of Record online: 2 APR 2008 | DOI: 10.1002/cphc.200700775

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      Reversible reordering: A suggested hypothesis provides an explanation for the reversible changes in the voltammograms obtained for Ag and Co nanoparticles deposited on a photovoltaic hydrogenated amorphous silicon (a-Si:H) layer. The orientation orderings Co-up and Ag-up (see picture) are reached as a consequence of laser irradiation under suitable biasing.

    9. Equilibrium Kinetics of Chemisorption Processes (pages 1040–1045)

      Alexander Ledovskikh, Dimitry Danilov and Peter H. L. Notten

      Version of Record online: 28 APR 2008 | DOI: 10.1002/cphc.200700777

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      Interface kinetics: A novel way, based on first-principles chemical reaction kinetics and statistical thermodynamics describes the equilibrium kinetics of chemisorption. General expressions for gas pressure isotherms and forward/backward reaction rates are obtained as a function of surface coverage (see picture).

    10. Effect of Surface Decoration of CNTs on the Interfacial Interaction and Microstructure of Epoxy/MWNT Nanocomposites (pages 1046–1052)

      Wei Zhou, Bo Wang, Yaping Zheng, Yuchan Zhu, Junjun Wang and Ning Qi

      Version of Record online: 3 APR 2008 | DOI: 10.1002/cphc.200700850

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      Nanotube composites: Stronger interfacial interactions in nanocomposites of epoxy resin and multiwalled carbon nanotubes modified by amine (MWNTs–NH2) enhance the mechanical properties and densities of the composites compared to those with unmodified MWNTs (see picture).

    11. Mechanism-Guided Improvements to the Single Molecule Oxidation of Carbon Nanotube Sidewalls (pages 1053–1056)

      John G. Coroneus, Brett R. Goldsmith, Jorge A. Lamboy, Alexander A. Kane, Philip G. Collins and Gregory A. Weiss

      Version of Record online: 8 APR 2008 | DOI: 10.1002/cphc.200700863

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      Molecular circuits: Conductance changes in a large number of single carbon nanotube circuits during electrochemical and chemical etching reveal characteristic patterns associated with the efficient introduction of carboxylates (see figure). The reported methods provide a key step towards reliably creating molecular circuits for the measurement of chemical and biochemical processes.

    12. Dynamics of the Size Distribution of CdTe Quantum Dot Ensembles during Growth in Liquid and Crystalline Phases (pages 1057–1061)

      Marc-Oliver M. Piepenbrock, Tom Stirner, Mary O'Neill and Stephen M. Kelly

      Version of Record online: 8 APR 2008 | DOI: 10.1002/cphc.200800025

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      Influential phase transition: The liquid–solid phase transition drastically alters the growth rate of colloidal CdTe nanoparticles (see figure). The energy distribution and photoluminescence quantum efficiency of the nanoparticles also depend on the particle phase at the growth temperature.

    13. Selective Hydrogen Oxidation in the Presence of C3 Hydrocarbons Using Perovskite Oxygen Reservoirs (pages 1062–1068)

      Jurriaan Beckers, Ruben Drost, Ilona van Zandvoort, Paul F. Collignon and Gadi Rothenberg

      Version of Record online: 16 APR 2008 | DOI: 10.1002/cphc.200800039

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      Solid oxygen reservoirs: Perovskite-type oxides, ABO3, can be successfully applied as solid “oxygen reservoirs” in redox reactions such as selective hydrogen combustion. The high selectivity towards hydrogen combustion from a mixture with propane and propene (see picture) makes them attractive catalysts for a novel propane oxidative dehydrogenation process.

    14. Catalytic Properties of Nanoscale Iron-Doped Zirconia Solid-Solution Aerogels (pages 1069–1078)

      Lifang Chen, Juncheng Hu and Ryan M. Richards

      Version of Record online: 11 APR 2008 | DOI: 10.1002/cphc.200800041

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      Less is more: Nanoscale iron-doped zirconia solid-solution aerogels containing variable amounts of Fe in different forms (see figure) are prepared and the resulting iron-doped solid solutions prove to be excellent catalysts for solvent-free aerobic oxidation of n-hexadecane.

  8. Book Reviews

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Concept
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
  9. Preview

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Concept
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. Preview: ChemPhysChem 8/2008 (page 1082)

      Version of Record online: 28 APR 2008 | DOI: 10.1002/cphc.200890026

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