ChemPhysChem

Cover image for Vol. 15 Issue 18

Early View (Online Version of Record published before inclusion in an issue)

Editor: Greta Heydenrych; Editorial Board Chairs: Christian Amatore, Michael Grätzel, Michel Orrit

Online ISSN: 1439-7641

Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemElectroChem, ChemSusChem, Small

  1. Minireviews

    1. Dye-Sensitized Solar Cell Counter Electrodes Based on Carbon Nanotubes

      Seunghwa Hwang, Munkhbayar Batmunkh, Md J. Nine, Prof. Hanshik Chung and Prof. Hyomin Jeong

      Article first published online: 3 NOV 2014 | DOI: 10.1002/cphc.201402570

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      Counter strike: Platinum-based counter electrodes and the application of carbon nanotubes (CNTs) and their derivatives as promising alternatives to this precious platinum cathode in dye-sensitized solar cells are reviewed. On the basis of recent advances, promising research directions for the future accomplishment of CNT-based materials in this context are presented.

  2. Articles

    1. Two Different Models to Predict Ionic-Liquid Diffraction Patterns: Fixed-Charge versus Polarizable Potentials

      Dr. Marco Campetella, Dr. Lorenzo Gontrani, Dr. Francesca Leonelli, Prof. Dr. Luigi Bencivenni and Prof. Dr. Ruggero Caminiti

      Article first published online: 30 OCT 2014 | DOI: 10.1002/cphc.201402577

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      Role models: Three protic ionic liquids (butylammonium nitrate and its 4-hydroxy and 4-methoxy derivatives) were studied by X-ray diffraction and molecular dynamics, and the absence of pre-peaks observed upon substitution was interpreted. When a methoxy group is added, a cylindrically shaped hydrophobic surface around the whole molecule (see picture) prevents the preferential anion–cation⋅⋅⋅cation–anion arrangement that gives rise to pre-peaks.

    2. Deuterium MAS NMR Studies of Dynamics on Multiple Timescales: Histidine and Oxalic Acid

      Dr. Monique Chan-Huot, Prof. Stephen Wimperis, Prof. Christel Gervais, Prof. Geoffrey Bodenhausen and Dr. Luminita Duma

      Article first published online: 30 OCT 2014 | DOI: 10.1002/cphc.201402506

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      Slow and fast motions: The combination of T1Z, T1Q measurements and two-dimensional single- and double-quantum magic-angle spinning spectroscopic experiments allows the dynamics of exchanging labile deuterons of polycrystalline solids to be monitored. The obtained results suggest the co-existence of fast and slow motional processes.

    3. Understanding the Structural Differences between Spherical and Rod-Shaped Human Insulin Nanoparticles Produced by Supercritical Fluids Precipitation

      Dr. Yeonju Park, Yongil Seo, Dr. Boknam Chae, Prof. Dongjin Pyo, Prof. Hoeil Chung, Prof. Hyonseok Hwang and Prof. Young Mee Jung

      Article first published online: 30 OCT 2014 | DOI: 10.1002/cphc.201402504

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      Denature′s way: The thermal denaturation mechanism and secondary structures of two different shapes of insulin nanoparticles produced by precipitation from supercritical fluids are investigated using two-dimensional correlation spectroscopy, principle component analysis and molecular dynamics.

    4. Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)

      Dr. Yeohoon Yoon, Dr. Yingge Du, Dr. Juan C. Garcia, Dr. Zihua Zhu, Dr. Zhi-Tao Wang, Dr. Nikolay G. Petrik, Dr. Gregory A. Kimmel, Dr. Zdenek Dohnalek, Dr. Michael A. Henderson, Dr. Roger Rousseau, Prof. N. Aaron Deskins and Dr. Igor Lyubinetsky

      Article first published online: 30 OCT 2014 | DOI: 10.1002/cphc.201402599

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      Spatial correlation of defects: Oxygen vacancies (VO), the dominant surface defects at TiO2(110), are absent in the vicinity of positively charged subsurface point defects. These point defects, in turn, are located only beyond the nearest subsurface region, which is thus void of any charged defects (see figure).

  3. Communications

    1. Forced Folding of a Disordered Protein Accesses an Alternative Folding Landscape

      Mahdi Muhammad Moosa, Dr. Allan Chris M. Ferreon and Prof. Dr. Ashok A. Deniz

      Article first published online: 24 OCT 2014 | DOI: 10.1002/cphc.201402661

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      Codes in context: Direct single-molecule observation of ligand-induced and osmolyte-forced-folding of the primarily neuronal protein α-synuclein strikingly reveals alternative folding landscapes. The results suggest that the complete folding code for α-synuclein is split between the disordered protein′s primary sequence and interactions with its binding partners.

  4. Concepts

    1. Dark-Field-Based Observation of Single-Nanoparticle Dynamics on a Supported Lipid Bilayer for In Situ Analysis of Interacting Molecules and Nanoparticles

      Dr. Young Kwang Lee, Sungi Kim and Prof. Jwa-Min Nam

      Article first published online: 24 OCT 2014 | DOI: 10.1002/cphc.201402529

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      Get some support: Plasmonic-nanoparticle-tethered supported lipid bilayers provide exciting opportunities for direct observation and single-particle-level analysis of freely diffusing and interacting nanoparticles for an extended period of time. The quantitative interpretation of dynamic behavior and optical signals of laterally mobile nanoparticles on a dynamic 2D lipid bilayer surface reveals information about molecular processes, such as diffusion, binding kinetics, fluctuation, and spatial heterogeneity (see figure).

  5. Articles

    1. Tuning the Optoelectronic Properties of Nonfullerene Electron Acceptors

      Dr. Yuan Fang, Dr. Ajay K. Pandey, Dr. Dani M. Lyons, Dr. Paul E. Shaw, Dr. Scott E. Watkins, Prof. Paul L. Burn, Dr. Shih-Chun Lo and Prof. Paul Meredith

      Article first published online: 21 OCT 2014 | DOI: 10.1002/cphc.201402568

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      New acceptors: A series of small-molecule, nonfullerene electron acceptors containing the [(benzo[c][1,2,5]thiadiazol-4-yl)methylene]malononitrile unit is designed to possess different absorption profiles and optical gaps (see picture). When poly(3-n-hexylthiophene) (P3HT) is used as the standard electron donor, significant photocurrent generation in the near infrared region, with an external quantum yield reaching as high as 22 % at 700 nm and an onset >800 nm are achieved.

    2. A Roundabout Approach to Control Morphological Orientation and Solar-Cell Performance by Modulating Side-Chain Branching Position in Benzodithiophene-Based Polymers

      Kyu Cheol Lee, Seyeong Song, Junghoon Lee, Dong Suk Kim, Prof. Jin Young Kim and Prof. Changduk Yang

      Article first published online: 21 OCT 2014 | DOI: 10.1002/cphc.201402461

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      Branching out: The authors systemically investigate the structure–property relationships that exist between the control of morphological orientation and macroscopic solar-cell efficacy through engineering the side chains of the polymer, especially the branching point of the alkyl chain, of high-performance conjugated semiconductors. PBDTTPD=poly(benzo[1,2-b:4,5-b′]dithiophene-thieno[3,4-c]pyrrole-4,6-dione).

  6. Communications

    1. Improving the Field-Effect Performance of Bi2S3 Single Nanowires by an Asymmetric Device Fabrication

      Fangyuan Lu, Renxiong Li, Yan Li, Nengjie Huo, Juehan Yang, Yongtao Li, Bo Li, Dr. Shengxue Yang, Dr. Zhongming Wei and Prof. Jingbo Li

      Article first published online: 7 OCT 2014 | DOI: 10.1002/cphc.201402594

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      High-quality Bi2S3 nanowires are used to fabricate devices containing different electrode pairs. The results show that asymmetric Au–Ag devices exhibit a high mobility, a low threshold voltage, and good photoresponsive properties under light. This high performance is a benefit from the stepwise band alignment between Au, Bi2S3, and Ag.

  7. Articles

    1. Computational Cogitation of Cn@Al12 Clusters

      Dr. Benjamin J. Irving and Dr. Fedor Y. Naumkin

      Article first published online: 5 OCT 2014 | DOI: 10.1002/cphc.201402436

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      It′s the thought that counts: Novel Cn@Al12 core–shell nanoclusters are investigated ab initio (see figure). Trends in energetics, stabilities and other properties are analysed, with a peak in stability for n(C)=2 being predicted and interpreted. Evaluated contributions from the Cn and Al12 moieties to the electronic properties highlight the composition and morphology effects.

  8. Communications

    1. Photoresponsive Stripe Pattern in Achiral Azobenzene Liquid Crystals

      Dr. Kunihiko Okano, Dr. Satoshi Aya, Dr. Fumito Araoka, Haruki Obara, Shiori Sato, Prof. Dr. Takashi Yamashita, Prof. Dr. Hideo Takezoe and Prof. Dr. Kouichi Asakura

      Article first published online: 2 OCT 2014 | DOI: 10.1002/cphc.201402578

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      Bottoms up! Photoresponsive liquid crystalline (LC) compounds showing a stripe pattern in the nematic phase in the absence of an applied field are reported. In addition, the stripe LC domain is changed to the nematic phase through the photoisomerization of azobenzene moieties. The stabilization of the stripe pattern is demonstrated with temperature, according to the polymerization effect.

    2. Are Two-Station Biased Random Walkers Always Potential Molecular Motors?

      Dr. Evangelos Bakalis and Prof. Francesco Zerbetto

      Article first published online: 2 OCT 2014 | DOI: 10.1002/cphc.201402557

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      Nanomachines undergo a biased, unidirectional walk on a two-minima potential energy curve (PEC)—as do all chemical reactions. Starting from a general inequality that can be implemented on a spreadsheet, the authors provide guidelines for the selection of the features that make a double-minimum PEC belong to a true artificial molecular motor.

  9. Articles

    1. Ring Currents in Benzo- and Benzocyclobutadieno-Annelated Biphenylene Derivatives

      Dr. Slavko Radenković, Jelena Tošović, Prof. Remco W. A. Havenith and Prof. Patrick Bultinck

      Article first published online: 26 SEP 2014 | DOI: 10.1002/cphc.201402468

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      Tuning aromaticity: The effect of benzo and benzocyclobutadieno annelation on the current density induced in a series of biphenylene derivatives is examined. It is shown that the extent of local aromaticity of the four-membered ring in biphenylene congeners can vary from highly antiaromatic to nonaromatic, as a result of different modes of annelation.

    2. Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals

      Pooria Farahani, Prof. Satoshi Maeda, Prof. Joseph S. Francisco and Dr. Marcus Lundberg

      Article first published online: 26 SEP 2014 | DOI: 10.1002/cphc.201402601

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      Let’s get radical: This study gives new insight into the stability of halomethanes by exploring their reactions with the cyano radical. With the artificial force-induced reaction algorithm, new mechanisms for the breakdown of halomethanes have been found and differences in reactivity between a variety of halomethanes can be analysed (see figure). The detailed potential energy surfaces also point the way for better descriptions of the reaction dynamics.

    3. Fluorescence Confocal Polarizing Microscopy of a Fluorescent Bent-Core Liquid Crystal Exhibiting Polarization Splay Modulated (B7) Structures and Defects

      Dr. Rajdeep Deb, Matt Oneill, Prof. Nandiraju. V. S. Rao, Prof. Noel A. Clark and Prof. Ivan I. Smalyukh

      Article first published online: 26 SEP 2014 | DOI: 10.1002/cphc.201402405

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      Liquid beauty: The application of fluorescence confocal polarizing microscopy to one of the most beautiful liquid-crystal phases results in a picture that is graphical in nature and adds information to the standard texture, because it distinguishes two perpendicular polarizations.

  10. Communications

    1. Concluding the Amyloid Formation Pathway of a Coiled-Coil-Based Peptide from the Size of the Critical Nucleus

      Dr. Ulla I. M. Gerling, Dr. Markus S. Miettinen and Prof. Dr. Beate Koksch

      Article first published online: 26 SEP 2014 | DOI: 10.1002/cphc.201402400

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      The size of the critical nucleus acting as intermediate in the amyloid formation of a model peptide is calculated. The theoretical approach is based on experimentally determined amyloid formation rates and gives new insights into the formation pathway.

  11. Articles

    1. Laser Sculpting of Atomic sp, sp2, and sp3 Hybrid Orbitals

      Chunmei Liu, Prof. Dr. Jörn Manz and Dr. Yonggang Yang

      Article first published online: 26 SEP 2014 | DOI: 10.1002/cphc.201402588

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      We’ve come a long way! Atomic sp, sp2, and sp3 hybrid orbitals were invented by Linus Pauling in 1931 to explain the nature of the chemical bond. Now they can be sculpted by laser pulses.

  12. Communications

    1. Caged Phosphate and the Slips and Misses in Determination of Quantum Yields for Ultraviolet-A-Induced Photouncaging

      Philipp Anstaett, Anna Leonidova and Prof. Dr. Gilles Gasser

      Article first published online: 26 AUG 2014 | DOI: 10.1002/cphc.201402547

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      How fast is it really going? Caged phosphate has often been used to determine the photolysis rate of caged compounds. However, at certain wavelengths this leads to wrong results. A novel protocol, based on azobenzene isomerization, can circumvent this problem.

  13. Reviews

    1. Transport Phenomena in Nanoporous Materials

      Prof. Jörg Kärger

      Article first published online: 14 AUG 2014 | DOI: 10.1002/cphc.201402340

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      Transport phenomena in nanoporous materials are, in the most direct way, explored by recording molecular fluxes (picture, left) and diffusion pathways (picture, right) within the individual particles/crystallites of the material. The review introduces into the fundamentals and most recent developments of these (microscopic) measuring techniques and into the wealth of information thus attainable for fundamental research and technological application.

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