ChemPhysChem

Cover image for Vol. 15 Issue 6

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

Editor: Greta Heydenrych

Online ISSN: 1439-7641

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

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  1. 1 - 66
  1. Articles

    1. Does Excited-State Proton-Transfer Reaction Contribute to the Emission Behaviour of 4-Aminophthalimide in Aqueous Media?

      Dr. Dinesh Chandra Khara, Sanghamitra Banerjee and Prof. Anunay Samanta

      Article first published online: 17 APR 2014 | DOI: 10.1002/cphc.201400078

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      Insight into photophysics: The time-resolved and time-integrated fluorescence response of 4-aminophthalimide and its derivative does not indicate photoinduced solvent-mediated intramolecular proton transfer in protic media. Two distinct types of hydrogen-bonded complex of the molecule with the solvent are identified and a new explanation for the solvent isotope effect is suggested.

    2. Reversible Chemical Reactions for Single-Color Multiplexing Microscopy

      M.Sc. Dominik Brox, Dr. Michael Schwering, Dr. Johann Engelhardt and Dr. Dirk-Peter Herten

      Article first published online: 17 APR 2014 | DOI: 10.1002/cphc.201402012

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      Taking it back: Reversible chemical reactions can be used to extend the number of imaging channels in fluorescence microscopy. The feasibility of this complementary approach is demonstrated experimentally by imaging four different structures in fixed cells in only two different spectral channels. In addition to aberration-free overlay of microscopic images, its potential for reversible saturable optical fluorescence transition techniques is discussed.

    3. Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study

      Dr. Reynier Suardíaz, Dr. Laura Masgrau, Prof.Dr. José M. Lluch and Prof. Dr. Àngels González-Lafont

      Article first published online: 17 APR 2014 | DOI: 10.1002/cphc.201402045

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      Mutant powers: Quantum mechanics/molecular mechanics are used to analyze the effects of mutation of Leu597 by Val and Ala in the peroxidation of arachidonic acid catalyzed by rabbit 15-lipoxygenase. Mutation of bulky Leu597 to a shorter Val residue diminishes the regiospecificity and maintains stereospecificity, but mutation to Ala, a residue even shorter than Val, enhances regiospecificity and inverts stereospecificity.

    4. Self-Propelled Janus Mesoporous Silica Nanomotors with Sub-100 nm Diameters for Drug Encapsulation and Delivery

      Mingjun Xuan, Jingxin Shao, Dr. Xiankun Lin, Dr. Luru Dai and Prof. Qiang He

      Article first published online: 16 APR 2014 | DOI: 10.1002/cphc.201402111

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      Drugs in motion: Self-propelled Janus mesoporous silica nanomotors with diameters of sub-100 nm are presented. This new active delivery system combines an autonomous nanomotor and a smart cargo into an integrated system and may be helpful in dealing with current nanoparticle drug-delivery system obstacles (see picture).

    5. Study of Carbamate-Modified Disiloxane in Porous PVDF-HFP Membranes: New Electrolytes/Separators for Lithium-Ion Batteries

      Steffen Jeschke, Dr. Monika Mutke, Dr. Zhongxiang Jiang, Dr. Burkhard Alt and Prof. Hans-Dieter Wiemhöfer

      Article first published online: 15 APR 2014 | DOI: 10.1002/cphc.201400065

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      Soaked through: A porous poly(vinylidene fluoride–hexafluoropropylene) (PVDF-HFP) membrane soaked in a liquid electrolyte containing a carbamate-modified disiloxane and lithium bis(trifluoromethane)sulfonimide (LiTFSI, see picture) results in gel electrolyte membranes, which can be analyzed by using a broad variety of experimental methods.

    6. Sodium-Ion Battery based on an Electrochemically Converted NaFePO4 Cathode and Nanostructured Tin–Carbon Anode

      Ivana Hasa, Dr. Jusef Hassoun, Prof. Yang-Kook Sun and Prof. Bruno Scrosati

      Article first published online: 15 APR 2014 | DOI: 10.1002/cphc.201400088

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      Matching sodium olivine and tin: An electrochemically converted NaFePO4 olivine cathode and a nanostructured Sn–C anode are combined in an efficient, sodium-ion battery, characterized by a capacity of 150 mAh g−1, a voltage of 3 V and, consequently, a practical energy density estimated to be of the order of 150 Wh kg−1

    7. Quinquephenyl: The Simplest Rigid-Rod-Like Nematic Liquid Crystal, or is it? An Atomistic Simulation

      Dr. Yoann Olivier, Dr. Luca Muccioli and Prof. Claudio Zannoni

      Article first published online: 15 APR 2014 | DOI: 10.1002/cphc.201301126

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      Not so rigid or straight after all! The nematic–isotropic and the other transition temperatures of p-quinquephenyl are determined by using atomistic molecular-dynamics simulations. The rigidity of p-quinquephenyl, often taken for granted, is assessed, and an aspect ratio that changes with temperature is found. The distribution is relatively broad due to internal torsion and bending.

    8. Coronene Encapsulation in Single-Walled Carbon Nanotubes: Stacked Columns, Peapods, and Nanoribbons

      Dr. Ilya V. Anoshkin, Dr. Alexandr V. Talyzin, Prof. Albert G. Nasibulin , Dr. Arkady V. Krasheninnikov, Hua Jiang, Prof. Risto M. Nieminen and Prof. Esko I. Kauppinen

      Article first published online: 11 APR 2014 | DOI: 10.1002/cphc.201301200

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      Argon or vacuum? Encapsulation of coronene into single-walled carbon nanotubes (SWNTs) under an atmosphere of argon results in the preferential formation of graphene nanoribbons. Vacuum conditions favor encapsulation of monomer (coronene) and dimer (dicoronylene) molecules in a variety of geometries, including stacking columns and peapods. The morphology of the encapsulated products depends on the diameter of the SWNTs.

    9. Challenges of “Going Nano”: Enhanced Electrochemical Performance of Cobalt Oxide Nanoparticles by Carbothermal Reduction and In Situ Carbon Coating

      Dominic Bresser, Dr. Elie Paillard, Philip Niehoff, Steffen Krueger, Franziska Mueller, Prof. Dr. Martin Winter and Prof. Dr. Stefano Passerini

      Article first published online: 10 APR 2014 | DOI: 10.1002/cphc.201400092

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      Not just a carbon layer! Carbon coating of an active electrode material based on cobalt oxide reduces the impact of electrolyte decomposition and enhances the electronic conductivity within the electrode material composite, which results in a substantial improvement of the cycling stability and coulombic efficiency. This aspect is particularly important for high-surface-area, transition-metal-oxide nanomaterials, herein proposed as advantageous alternative lithium-ion anodes.

    10. Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics

      Dr. Leandro M. C. Pinto, Dr. Paola Quaino, Dr. Mauricio D. Arce, Dr. Elizabeth Santos and Prof. Dr. Wolfgang Schmickler

      Article first published online: 10 APR 2014 | DOI: 10.1002/cphc.201400051

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      An adsorbed fraction of water: Adsorption of the hydroxyl ion has been studied by a formalism that combines DFT with molecular dynamics (see figure). The results suggest that OH can be adsorbed on Pt(111) either as a metastable, physisorbed ion or as a chemisorbed radical. The energy of activation is of the order of 0.6 eV, so the adsorption is fast.

  2. Communications

    1. Studying the Glycan Moiety of RNase B by Means of Raman and Raman Optical Activity

      Carl Mensch, Dr. Robert Pendrill, Prof. Dr. Göran Widmalm and Prof. Dr. Christian Johannessen

      Article first published online: 9 APR 2014 | DOI: 10.1002/cphc.201402029

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      Only glycan: The glycan moiety of ribonuclease B is studied in situ on the surface of the protein by using Raman and Raman optical activity spectroscopy. By subtracting the background protein spectra, it is possible to study the full-length glycan moiety in detail in solution. This study provides a much needed tool for the structural analysis of complex carbohydrates and glycans in biological systems.

  3. Articles

    1. Thermodynamics and 2H NMR Study on the Insertion of Small Quinones into a Discotic Nematic Lyotropic Liquid Crystal

      Dr. Víctor Eduardo Bahamonde-Padilla, Prof. José Javier López-Cascales, Prof. Ramiro Araya-Maturana, Dr. Maximiliano Martínez-Cifuentes and Prof. Boris Enrique Weiss López

      Article first published online: 8 APR 2014 | DOI: 10.1002/cphc.201301146

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      The thermodynamics associated with the insertion of two antioxidant-active quinone molecules embedded into a discotic nematic lyotropic liquid crystal, employed as a simple model of cell membrane, are studied with a combined approach entailing 2H NMR experiments and molecular dynamics. Key parameters related to the enthalpy, entropy, and free energy of the insertion process are investigated. An estimation of the liquid crystal microviscosity is also provided.

    2. Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure

      Dr. Sanket Deshmukh, Dr. Ganesh Kamath and Dr. Subramanian K. R. S. Sankaranarayanan

      Article first published online: 8 APR 2014 | DOI: 10.1002/cphc.201400016

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      Creating ice at room temperature: At room temperature, ice nucleation is a very rare event and extremely high pressures in the GPa–TPa range are required to freeze water. Computer experiments are performed to artificially alter the balance between electrostatic and dispersion interactions between water molecules, and nucleation and growth of ice at room temperature in a nanoconfined environment is demonstrated.

    3. Low-Temperature Properties of Polymer-Stabilised Liquid-Crystal Blue Phases

      Gihwan Lim, Prof. Yasushi Okumura, Prof. Hiroki Higuchi and Prof. Hirotsugu Kikuchi

      Article first published online: 7 APR 2014 | DOI: 10.1002/cphc.201301142

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      Hierarchical dynamics of polymer-stabilised blue phases are studied by means of dielectric relaxation time and electrooptical response, which showed different temperature dependences obeying the Vogel–Fulcher and Arrhenius equations (the picture shows the Arrhenius relations). The polymer concentration affects the electrooptical effect but not the rotation of the LC molecules in PSBPs.

    4. Photochemical Behavior of Single-Walled Carbon Nanotubes in the Presence of Propylamine

      Prof. Yutaka Maeda, Yuhei Hasuike, Prof. Kei Ohkubo, Atsushi Tashiro, Shinya Kaneko, Masayuki Kikuta, Dr. Michio Yamada, Prof. Tadashi Hasegawa, Prof. Takeshi Akasaka , Dr. Jing Zhou, Prof. Jing Lu, Prof. Shigeru Nagase and Prof. Shunichi Fukuzumi 

      Article first published online: 2 APR 2014 | DOI: 10.1002/cphc.201301045

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      In a new light: The photochemistry of single-walled carbon nanotubes (SWNTs) in the presence of propylamine is investigated. Spectral changes due to photoirradiation indicate that reactions occur predominantly with metallic and small-diameter SWNTs. After photoreduction of the SWNTs, subsequent selective sidewall functionalization of the small-diameter SWNTs occurs (see picture).

    5. The Borohydride Oxidation Reaction on La–Ni-Based Hydrogen-Storage Alloys

      Waldemir J. Paschoalino, Stephen J. Thompson, Prof. Andrea E. Russell and Prof. Edson A. Ticianelli

      Article first published online: 2 APR 2014 | DOI: 10.1002/cphc.201400094

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      Continuously rechargeable electrodes: The borohydride oxidation reaction in alkaline media is studied using metal hydride alloys formed by LaNi4.7Sn0.2Cu0.1 and LaNi4.78Al0.22, chemically modified with platinum, palladium, and gold deposits. Hydrolysis of the borohydride ions as well as continuous hydriding of the alloys are confirmed when the materials are exposed to BH4.

  4. Minireviews

    1. The Nematic Phases of Bent-Core Liquid Crystals

      Prof. Helen F. Gleeson, Dr. Sarabjot Kaur, Dr. Verena Görtz, Dr. Abdel Belaissaoui, Dr. Stephen Cowling and John W. Goodby

      Article first published online: 2 APR 2014 | DOI: 10.1002/cphc.201400014

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      Bent on stability: The nematic liquid-crystal phases formed by bent-core molecules have remarkable properties. This Minireview reports recent progress in stabilizing the nematic phase at accessible temperatures, concentrating on oxadiazole-based materials. It also describes recent measurements of their physical properties, including optical, dielectric, elastic, and flexoelectric coefficients, and electric field effects (see graphic).

  5. Articles

    1. Order and Conformation of Biphenyl in Cyanobiphenyl Liquid Crystals: A Combined Atomistic Molecular Dynamics and 1H NMR Study

      Dr. Antonio Pizzirusso, Dr. Maria Enrica Di Pietro, Prof. Giuseppina De Luca, Prof. Giorgio Celebre, Prof. Marcello Longeri, Dr. Luca Muccioli and Prof. Claudio Zannoni

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201400082

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      A happy marriage: Combination of 1H nuclear magnetic resonance experiments and molecular dynamics atomistic simulations validates the computational model and extends the range of information that can be gained on flexible solutes in liquid crystals.

    2. Anomalous Behavior in the Crossover between the Negative and Positive Biaxial Nematic Mesophases in a Lyotropic Liquid Crystal

      Prof. Dr. Erol Akpinar, Dennys Reis and Prof. Dr. Antonio M. Figueiredo Neto

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201301003

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      Disorientation: In the crossover between negative equation image and positive biaxial nematic equation image phases, a liquid crystal in the magnetic field does not keep its orientation. Conoscopic patterns in different phases (see picture) show that the fringes lose their symmetrical appearance during crossover and regain their characteristic shapes in the uniaxial calamitic phase (NC).

    3. Intramolecular Interactions of Trityl Groups

      Dr. Jacek Ściebura, Dr. Agnieszka Janiak, Agata Stasiowska, Dr. Jakub Grajewski, Dr. Krystyna Gawrońska, Prof. Dr. Urszula Rychlewska and Prof. Dr. Jacek Gawroński

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201301204

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      Chirality at work: Interactions with proximal groups cause the C3 symmetrical trityl group to adopt a structure of nonregular helicity. This conformation can be detected by X-ray diffraction analysis, calculation of molecular structures, and comparison of experimental and calculated electronic circular dichroism spectra if the molecular framework is chiral, as in derivatives of trans-1,2-diols and diamines.

    4. Mechanistic Investigation into the Cleavage of a Phosphomonoester Mediated by a Symmetrical Oxyimine-Based Macrocyclic Zinc(II) Complex

      Xuepeng Zhang, Xianyan Xu, Huiying Xu, Xiting Zhang, Prof. Dr. David Lee Phillips and Prof. Dr. Cunyuan Zhao

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201301216

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      Where does your phosphate cleave? A concentration-dependent mechanism is proposed for the cleavage of phosphomonoester NPP (4-nitrophenyl phosphate) catalyzed by a symmetrical oxyimine-based macrocyclic dinuclear zinc(II) complex. Eight individual mechanisms are provided.

    5. Thermal Expansion, Anharmonicity and Temperature-Dependent Raman Spectra of Single- and Few-Layer MoSe2 and WSe2

      Dr. Dattatray J. Late, Sharmila N. Shirodkar, Prof. Umesh V. Waghmare, Prof. Vinayak P. Dravid and Prof. C. N. R. Rao

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201400020

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      Special effects in 2D: The temperature-dependent Raman spectra of single- and few-layer MoSe2 and WSe2 in the 77–700 K range are reported. Linear variation is observed in the peak positions and widths of the bands arising from contributions of anharmonicity and thermal expansion.

  6. Communications

    1. Label-Free Biosensing over a Wide Concentration Range with Photonic Force Microscopy

      Seungjin Heo, Prof. Kipom Kim and Prof. Yong-Hoon Cho

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201301107

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      Don′t label me: A label-free biosensor that uses photonic force microscopy, which measures molecular interactions between biomolecules on the surface of a probe bead and substrate, is presented. The biosensor exhibits both high selectivity and high sensitivity.

  7. Articles

    1. Freely Floating Smectic Films

      Kathrin May, Kirsten Harth, Torsten Trittel and Prof. Dr. Ralf Stannarius

      Article first published online: 1 APR 2014 | DOI: 10.1002/cphc.201301183

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      Bursting the bubble: The shape dynamics and rupture scenarios of freely floating smectic bubbles were studied using microgravity experiments. The images show snapshots of the rupture of a smectic A bubble, recorded with a high-speed camera.

    2. Phosphate Monoester Hydrolysis by Trinuclear Alkaline Phosphatase; DFT Study of Transition States and Reaction Mechanism

      Prof. Shi-Lu Chen and Dr. Rong-Zhen Liao

      Article first published online: 28 MAR 2014 | DOI: 10.1002/cphc.201402016

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      Associative mechanism: Quantum chemical modeling of alkaline phosphatase (AP) indicates that AP-catalyzed hydrolysis of phosphate monoesters employs a concerted associative mechanism for both alkyl and aryl phosphates, although it is also shown that the nature of phosphoryl transfer trends towards a dissociative mechanism with the pKa of the substrate leaving group decreasing.

    3. ZnGa2O4 Nanorod Arrays Decorated with Ag Nanoparticles as Surface-Enhanced Raman-Scattering Substrates for Melamine Detection

      Dr. Limiao Chen, Dan Jiang, Prof. Xiaohe Liu and Prof. Guanzhou Qiu

      Article first published online: 26 MAR 2014 | DOI: 10.1002/cphc.201400050

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      Array of sunshine: ZnGa2O4 nanorod arrays grown on Si are used as templates to fabricate surface-enhanced Raman spectroscopy (SERS) substrates by deposition of Ag nanoparticles onto the nanorods. The coverage of the nanoparticles on the nanorods is easily controlled by varying the amount of AgNO3. SERS measurements show that the number density of the Ag nanoparticles on the nanorods has a great effect on SERS activity.

    4. Macroscopic Control of Helix Orientation in Films Dried from Cholesteric Liquid-Crystalline Cellulose Nanocrystal Suspensions

      Ji Hyun Park, JungHyun Noh, Christina Schütz, German Salazar-Alvarez, Prof. Giusy Scalia, Prof. Lennart Bergström and Prof. Jan P. F. Lagerwall

      Article first published online: 26 MAR 2014 | DOI: 10.1002/cphc.201400062

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      Film star: A new method for drying cholesteric liquid-crystalline cellulose nanocrystal suspensions into solid films avoids phase coexistence and, with an applied circular shear flow, yields unprecedented structural control. The commonly observed mosaic-like structure, with randomly varying orientation of the cholesteric helix axis, is replaced by a macroscopically uniform film with improved optical properties (see figure).

    5. Characterizing the B[BOND]P Stretching Vibration in Phosphorus-Substituted Phosphine Boranes

      Dana N. Reinemann, Prof. Gregory S. Tschumper and Prof. Nathan I. Hammer

      Article first published online: 25 MAR 2014 | DOI: 10.1002/cphc.201400036

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      Size does matter: The B[BOND]P stretching frequencies of phosphine boranes with bulky hydrocarbon substituents are accurately reproduced by calculations at the M06-2X/6-311G(2df, 2pd) level of theory.

    6. Sample Preparation of Energy Materials for X-ray Nanotomography with Micromanipulation

      Dr. Yu-chen Karen Chen-Wiegart, Dr. Fernando E. Camino and Dr. Jun Wang

      Article first published online: 25 MAR 2014 | DOI: 10.1002/cphc.201400023

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      It′s all in the prep: Novel sample preparation for X-ray nanotomography by using focused-ion-beam (FIB) and micromanipulation ensures high-quality data. The proposed procedure resolves the issues that cause the view of the sample base to be blocked after FIB milling and during the lift-out process. This method enables the broad application of X-ray nanotomography in microstructure studies.

    7. Sign Inversion of the Spontaneous Polarization in a “de Vries”-Type Ferroelectric Liquid Crystal

      Dorothee Nonnenmacher, Prof. Dr. Robert P. Lemieux, Prof. Dr. Mikhail A. Osipov and Prof. Dr. Frank Giesselmann

      Article first published online: 25 MAR 2014 | DOI: 10.1002/cphc.201301154

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      The peculiar polarization-tilt coupling in a ferroelectric liquid crystal, where the director tilt appears stepwise in a first-order phase transition while the spontaneous electric polarization grows continuously but super-linearly, is now explained by the coincidence of the ferroelectric phase transition and a polarization-sign inversion point.

    8. Probing Mass Transfer in Mesoporous Faujasite-Type Zeolite Nanosheet Assemblies

      Dirk Mehlhorn, Alexandra Inayat, Prof. Dr. Wilhelm Schwieger, Dr. habil. Rustem Valiullin and Prof. Dr. Jörg Kärger

      Article first published online: 20 MAR 2014 | DOI: 10.1002/cphc.201301133

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      Diffusion enhancement in pore-space hierarchies: Pulsed field gradient NMR spectroscopy is applied for probing mass transfer in zeolite NaX samples, which are formed as house-of-cards-like assemblies of mesoporous nanosheets. The intraparticle diffusivity of cyclohexane at room temperature is found to exceed that in the purely microporous sample by one order of magnitude, indicating greater enhancement with increasing temperature.

    9. A Novel pH/Light-Triggered Surface for DNA Adsorption and Release

      Prof. Gökçen Birlik Demirel

      Article first published online: 19 MAR 2014 | DOI: 10.1002/cphc.201301110

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      Controllable DNA adsorption/release: New dual pH/light-triggered self-assembled monolayers (SAMs) are developed and show the possibility of controllable adsorption/release cycles for Cy3-labeled single strand DNA (Cy3-ssDNA) for biological applications.

  8. Communications

    1. Synthesis and Electrocatalytic Properties of H2SO4-Induced (100) Pt Nanoparticles Prepared in Water-in-Oil Microemulsion

      Roberto A. Martínez-Rodríguez, Dr. Francisco J. Vidal-Iglesias, Dr. José Solla-Gullón, Prof. Carlos R. Cabrera and Prof. Juan M. Feliu

      Article first published online: 19 MAR 2014 | DOI: 10.1002/cphc.201400056

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      Shapewear for nanoparticles: Sulfuric acid is used as a surface modifier to synthesize (100) Pt nanoparticles (NPs) by using a water-in-oil microemulsion method. The electrocatalytic properties of the resulting cubic-like Pt NPs are evaluated towards ammonia and CO electro-oxidations.

  9. Minireviews

    1. Designing Fractal Nanostructured Biointerfaces for Biomedical Applications

      Dr. Pengchao Zhang and Prof. Shutao Wang

      Article first published online: 18 MAR 2014 | DOI: 10.1002/cphc.201301230

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      Facing forward: Fractal structures offer a unique “fractal contact mode” that guarantees the efficient working of organisms with an optimized style. Fractal nanostructured biointerfaces show great potential for the ultrasensitive detection of various disease-relevant biomarkers, such as microRNA, cancer antigen 125, and breast cancer cells, from unpurified cell lysates and the blood of patients.

  10. Articles

    1. Framework Stability and Brønsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study

      Haichao Li, Prof. Dr. Danhong Zhou, Dr. Dongxu Tian, Prof. Dr. Chuan Shi, Dr. Ulrich Müller, Dr. Mathias Feyen, Dr. Bilge Yilmaz, Prof. Dr. Hermann Gies, Prof. Dr. Feng-Shou Xiao, Prof. Dr. Dirk De Vos, Prof. Dr. Toshiyuki Yokoi, Prof. Dr. Takashi Tatsumi, Prof. Dr. Xinhe Bao and Prof. Dr. Weiping Zhang

      Article first published online: 18 MAR 2014 | DOI: 10.1002/cphc.201301033

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      Calculating exchange: Density functional theory is employed to survey the differences in the structure, stability, and Brønsted-acidic properties at the linker-T active site, in which the tetrahedral silicon is isomorphously substituted by a Fe, B, Ga, or Al atom in the interlayer-expanded zeolite, COE-4. Substitution energy and geometric parameters of T-COE-4 zeolites are discussed in detail, and their relative acid strengths are predicted.

    2. CdSe–Graphene Oxide Light-Harvesting Assembly: Size-Dependent Electron Transfer and Light Energy Conversion Aspects

      Sachidananda Krishnamurthy and Dr. Prashant V. Kamat

      Article first published online: 18 MAR 2014 | DOI: 10.1002/cphc.201301189

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      Rainbow CdSe–GO composites: Electron-transfer rates from CdSe quantum dots into graphene oxide (GO) is dependent on the particle size of CdSe. A sequential arrangement of a “rainbow solar cell” and incorporating GO makes it possible to modulate the photoresponse in photoelectrochemical solar cells. Superior photoconversion efficiency is attributed to improved charge separation in the composite assembly resulting from GO.

    3. Ultrafast Two-Dimensional NMR Relaxometry for Investigating Molecular Processes in Real Time

      Dr. Susanna Ahola and Dr. Ville-Veikko Telkki

      Article first published online: 13 MAR 2014 | DOI: 10.1002/cphc.201301117

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      2D­ T1-T2 correlation map with a single scan! Multidimensional NMR relaxometry methods provide much more detailed information about the dynamics and structure of substances than their 1D counterpart. However, the long experimental time (from minutes to hours) of the methods restricts their use in the investigations of fast processes in real-time. An efficient strategy for a single-scan measurement of a 2D T1-T2 map is presented.

  11. Communications

    1. Effects of Adsorbate Coverage and Bond-Length Disorder on the d-Band Center of Carbon-Supported Pt Catalysts

      Dr. Matthew W. Small, Dr. Joshua J. Kas, Dr. Kristina O. Kvashnina, Prof. Dr. John J. Rehr, Prof. Dr. Ralph G. Nuzzo, Prof. Dr. Moniek Tromp and Prof. Dr. Anatoly I. Frenkel

      Article first published online: 13 MAR 2014 | DOI: 10.1002/cphc.201400055

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      Don’t let disorder bother you: Using resonant inelastic X-ray scattering (RIXS) measurements the changes in the d-band center of carbon-supported Pt nanocatalysts are imaged in response to variable temperatures and gas atmospheres. Theoretical analysis of RIXS data reveals that the d-band-center shift toward the Fermi level at elevated temperatures is dominated by the decrease in adsorbate coverage, whereas the increase of bond-length disorder plays no significant role.

    2. Visualization of the Heterogeneity of Cerium Oxidation States in Single Pt/Ce2Zr2Ox Catalyst Particles by Nano-XAFS

      Dr. Nozomu Ishiguro, Prof. Dr. Tomoya Uruga, Dr. Oki Sekizawa, Dr. Takuya Tsuji, Dr. Motohiro Suzuki, Dr. Naomi Kawamura, Dr. Masaichiro Mizumaki, Dr. Kiyofumi Nitta, Prof. Dr. Toshihiko Yokoyama and Prof. Dr. Mizuki Tada

      Article first published online: 11 MAR 2014 | DOI: 10.1002/cphc.201400090

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      State heterogeneity: The cerium oxidation states in single catalyst particles of Pt/Ce2Zr2Ox (x=7 to 8) are investigated by spatially resolved nano-XAFS using an X-ray nanobeam. Differences in the distribution of Ce oxidation states between Pt/Ce2Zr2Ox single particles of different oxygen compositions x are visualized in the obtained 2D XRF mapping images and the Ce LIII-edge nano-XANES spectra.

  12. Articles

    1. Low Effective Activation Energies for Oxygen Release from Metal Oxides: Evidence for Mass-Transfer Limits at High Heating Rates

      Guoqiang Jian, Dr. Lei Zhou, Dr. Nicholas W. Piekiel and Dr. Michael R. Zachariah

      Article first published online: 11 MAR 2014 | DOI: 10.1002/cphc.201301148

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      Oxygen release from metal oxides: The thermal decomposition of nanosized metal oxides are evaluated under rapid heating (∼105 K s−1) with time-resolved mass spectrometry. It is found that the effective activation energies obtained using the Flynn–Wall–Ozawa isoconversional method are much lower than the activation energies under low heating rates, indicating that oxygen transport might be rate-determining at high heating rates.

    2. Mechanism of Dissolution of a Lithium Salt in an Electrolytic Solvent in a Lithium Ion Secondary Battery: A Direct Ab Initio Molecular Dynamics (AIMD) Study

      Dr. Hiroto Tachikawa

      Article first published online: 11 MAR 2014 | DOI: 10.1002/cphc.201301151

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      Real-time solvation of Li+: The mechanism of dissolution of the Li+ ion in an electrolytic solvent is investigated by the direct ab initio molecular dynamics method. Lithium fluoroborate (Li+BF4) and ethylene carbonate are examined as the origin of the Li+ ion and the solvent molecule, respectively.

    3. Large Magnetocaloric Effect, Moment, and Coercivity Enhancement after Coating Ni Nanoparticles with Ag

      Dr. Sanyadanam Srinath, Dr. Pankaj Poddar, Raja Das, Dr. Deepti Sidhaye, Dr. Bhagavatula Lakshmi Vara Prasad, Dr. James Gass and Prof. Hariharan Srikanth

      Article first published online: 11 MAR 2014 | DOI: 10.1002/cphc.201300886

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      What a difference a coat makes: A large magnetocaloric effect is observed in monodisperse Ni and NicoreAgshell nanoparticles in the superparamagnetic region. The organically passivated Ni nanospheres show a large magnetic entropy change of 0.9 J kg−1 K for a 3 T magnetic field change. This large enhancement is attributed to the enhanced inter-particle interaction mediated by the metallic shell, and modification of the surface spin structure.

    4. Theoretical Design of Multi-Nitroxyl Organocatalysts with Enhanced Reactivity for Aerobic Oxidation

      Dr. Kexian Chen, Dr. Lu Jia, Prof. Dr. Congmin Wang, Prof. Dr. Jia Yao, Prof. Dr. Zhirong Chen and Prof. Dr. Haoran Li

      Article first published online: 11 MAR 2014 | DOI: 10.1002/cphc.201301141

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      The future of organocatalysts: A theoretical design strategy for multi-nitroxyl organocatalysts for aerobic oxidation is proposed. Their reactivity can be enhanced by increasing the hydroxyimide groups or doped N atoms or ionic-pair groups on the aromatic ring (see picture). Appropriate enlargement of the conjugated aromatic system does not change the reactivity. These results may serve as a route towards conjugated heterogeneous species with multiple hydroxyimide groups.

    5. Band-Structure Engineering of ZnO by Anion–Cation Co-Doping for Enhanced Photo-Electrochemical Activity

      Jing Pan, Dr. Shudong Wang, Dr. Qian Chen, Prof. Jingguo Hu and Prof. Jinlan Wang

      Article first published online: 6 MAR 2014 | DOI: 10.1002/cphc.201301059

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      Shred the gap: To achieve a highly efficient ZnO-based photocatalyst for hydrogen production by photo-electrochemical water splitting, ZnO is co-doped with compensated and noncompensated n–p pairs. This results in narrowed band-gaps, reduced electron–hole recombination centers, suitable band-edge positions, enhanced optical absorption, and good stability, by comparison with undoped ZnO.

  13. Minireviews

    1. Free Carrier Generation in Organic Photovoltaic Bulk Heterojunctions of Conjugated Polymers with Molecular Acceptors: Planar versus Spherical Acceptors

      Dr. Alexandre M. Nardes, Dr. Andrew J. Ferguson, Dr. Pascal Wolfer, Dr. Kurt Gui, Dr. Paul L. Burn, Dr. Paul Meredith and Dr. Nikos Kopidakis

      Article first published online: 5 MAR 2014 | DOI: 10.1002/cphc.201301022

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      A square peg into a round hole? Contactless photoconductivity studies of poly(3-n-hexylthiophene):acceptor bulk heterojunctions indicate that a spherical acceptor shuttles electrons out of the mixed phase. In contrast, a planar acceptor forms a glassy mixed phase, characterized by strong interactions between the donor and acceptor, which results in poor electronic coupling between acceptor molecules, hindered electron transport, and enhanced carrier recombination.

  14. Articles

    1. Electronic Structure of N2P2 Four-Membered Rings

      Dr. Daniel Escudero, Prof. Antonio Frontera and Prof. Dr. Rainer Streubel

      Article first published online: 5 MAR 2014 | DOI: 10.1002/cphc.201301233

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      Ab Fab: The biradicaloid character of the ground-state structures of N2P2 rings is analyzed by using the high-level ab initio CASPT2/CASSCF multiconfigurational method. To obtain accurate descriptors we combine the singlet–triplet energy gaps with the relative values of the occupation numbers for bonding and antibonding orbitals associated with the radical sides. A percentage biradicaloid character is provided.

  15. Communications

    1. Porosity-Controlled Eggshell Membrane as 3D SERS-Active Substrate

      Pei-Ying Lin, Chiung-Wen Hsieh, Pei-Chuan Tsai and Prof. Shuchen Hsieh

      Article first published online: 3 MAR 2014 | DOI: 10.1002/cphc.201301222

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      Fuzzy surface: Porous eggshell membranes (ESMs) decorated with Ag nanoparticles are used as three-dimensional surface-enhanced Raman scattering (SERS)-active substrates for 4-aminothiophenol (ATP) and 4-mercaptobenzoic acid (MBA) detection. Pre-treatment of the ESM by H2O2 leads to stronger SERS enhancement, which is attributed to the increased ESM fiber crossing density and hot spot probability (see picture).

  16. Articles

    1. 1,2,4-Oxadiazole-Based Bent-Core Liquid Crystals with Cybotactic Nematic Phases

      Dr. Govindaswamy Shanker, Dr. Marko Prehm, Dr. Mamatha Nagaraj, Prof. Dr. Jagdish K. Vij, Marvin Weyland, Dr. Alexey Eremin and Prof. Dr. Carsten Tschierske

      Article first published online: 3 MAR 2014 | DOI: 10.1002/cphc.201301070

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      Between order and disorder: Variation of the molecular structure of bent 1,2,4-oxadiazoles (see picture) leads to insights into the molecular organization in their special nematic phases. These nematic phases have cybotactic cluster structures with strongly tilted aromatic cores and local polar and biaxial order. This gives rise to dielectric reorientation of the polar domains under an applied electric field and local periodic order on a 2D lattice in a magnetic field.

    2. Molecular Theory of Phase Separation in Nematic Liquid Crystals Doped with Spherical Nanoparticles

      Prof. Mikhail A. Osipov and Dr. Maxim V. Gorkunov

      Article first published online: 3 MAR 2014 | DOI: 10.1002/cphc.201301048

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      Transit: A molecular-statistical theory is developed which enables one to describe the nematic-isotropic phase transition in liquid crystals doped with spherical nanoparticles taking into account the effects of phase separation.

    3. Synthesis of Liquid Crystal Silane-Functionalized Gold Nanoparticles and Their Effects on the Optical and Electro-Optic Properties of a Structurally Related Nematic Liquid Crystal

      Javad Mirzaei, Dr. Martin Urbanski, Prof. Heinz-S. Kitzerow and Prof. Torsten Hegmann

      Article first published online: 24 FEB 2014 | DOI: 10.1002/cphc.201301052

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      Stable silane shell to the rescue: Thermally and chemically robust gold nanoparticles (NPs) capped with mesogenic groups through silane conjugation show very distinct optical and electro-optic effects in a nematic liquid crystal. Surprisingly, capping a NP with a mesogen that is structurally dissimilar to that of the host has the most drastic effect on the electro-optic properties of the host.

  17. Minireviews

    1. Lamellar Lα Mesophases Doped with Inorganic Nanoparticles

      Dr. Doru Constantin and Dr. Patrick Davidson

      Article first published online: 24 FEB 2014 | DOI: 10.1002/cphc.201301187

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      Soft but ordered hybrids: Inserting inorganic nanoparticles into soft lyotropic mesophases yields systems with new functional properties. Achieving macroscopic-scale orientation is essential for complete characterization of these new materials, whether by structural, dynamic or spectroscopic techniques.

  18. Articles

    1. Discontinuous Thermal Diffusivity Change due to the Anchoring Transition of a Liquid Crystal on a Perfluoropolymer Surface

      Michiru Uehara, Satoshi Aya, Dr. Fumito Araoka, Prof. Ken Ishikawa, Prof. Hideo Takezoe and Prof. Junko Morikawa

      Article first published online: 13 FEB 2014 | DOI: 10.1002/cphc.201300975

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      The thermal diffusivity of a liquid crystal on a polymer surface is measured using a temperature wave method. Abrupt changes in thermal diffusivity are observed in the nematic phase due to the discontinuous anchoring transition between the planar and homeotropic states. Not only is this transition detected, the anisotropy of the thermal diffusivity in the liquid crystal is measured as well.

  19. Minireviews

    1. Optical Imaging of Liquid Crystals at the Nanoscale

      Prof. Charles Rosenblatt

      Article first published online: 13 FEB 2014 | DOI: 10.1002/cphc.201300978

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      Coming closer: Near-field scanning optical microscopy (NSOM) is exploited to provide three-dimensional structure and dynamic information about liquid crystals at scales as small as a few nanometers. (Image courtesy of Prof. Antonio De Luca.)

  20. Articles

    1. Tuning Quantum-Dot Organization in Liquid Crystals for Robust Photonic Applications

      Andrea L. Rodarte, Zachary S. Nuno, Blessing H. Cao, Ronald J. Pandolfi, Makiko T. Quint, Prof. Sayantani Ghosh, Prof. Jason E. Hein and Prof. Linda S. Hirst

      Article first published online: 12 FEB 2014 | DOI: 10.1002/cphc.201301007

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      Dots with liquid-crystalline ligands are synthesized and dispersed in the nematic and cholesteric phases at different concentrations. Fluorescence microscopy, scanning confocal photoluminescence microscopy, and X-ray diffraction reveal details of the quantum-dot (QD) cluster packing. Spectroscopic measurements demonstrate the applicability of the QDs for photonic applications.

  21. Essays

    1. Liquid-Crystal Science from 1888 to 1922: Building a Revolution

      Dr. Michel Mitov

      Article first published online: 31 JAN 2014 | DOI: 10.1002/cphc.201301064

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      Amazement, doubt, controversy, struggle, and finally acceptance were the successive steps of liquid-crystals’ history from 1888 to 1907. The recognition of the liquid-crystalline states of matter by the scientific community required more than two decades. This Essay looks back to the early years of liquid-crystal research, at the junction between the nineteenth and twentieth centuries.

  22. Articles

    1. Effect of Alignment on a Liquid Crystal/Split-Ring Resonator Metasurface

      Bernhard Atorf, Holger Mühlenbernd, Dr. Mulda Muldarisnur, Prof. Dr. Thomas Zentgraf and Prof. Dr. Heinz Kitzerow

      Article first published online: 31 JAN 2014 | DOI: 10.1002/cphc.201301069

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      The way it′s bedded: A metasurface comprising a two-dimensional array of split-ring resonators with resonance frequencies in the near-infrared region is fabricated and embedded in a uniformly aligned liquid crystal. Tunable resonance frequencies are observed. Direction and size of their spectral shifts depend on the excited mode, the initial liquid crystal alignment, the temperature, and the applied voltage.

    2. Conformational Properties and Orientational Order of a de Vries Liquid Crystal Investigated through NMR Spectroscopy

      Dr. Valentina Domenici, Dr. Moreno Lelli, Dr. Mario Cifelli, Dr. Vera Hamplova, Dr. Alessandro Marchetti and Prof. Carlo Alberto Veracini

      Article first published online: 31 JAN 2014 | DOI: 10.1002/cphc.201301036

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      Insight in models: A combination of solid-state NMR techniques applied to the SmA and SmC* phases of a de Vries liquid crystal show that a conformational change occurs at the mesophase transition, contributing to the debate about the models describing de Vries smectogens.

    3. Nanoparticle Doping in Nematic Liquid Crystals: Distinction between Surface and Bulk Effects by Numerical Simulations

      Dr. Martin Urbanski, Javad Mirzaei, Prof. Dr. Torsten Hegmann and Prof. Dr. Heinz-S. Kitzerow

      Article first published online: 31 JAN 2014 | DOI: 10.1002/cphc.201301054

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      NPs at the edge: Functionalized nanoparticles can have a great impact on the electro-optic response of a nematic host, both when dispersed in the bulk and when residing at the LC/substrate interface. Dispersions featuring a combination of both possible effects are studied and a method for distinguishing bulk and surface effects is presented. Experimental data is confirmed by numerical simulations.

    4. From the Molecular Structure to Spectroscopic and Material Properties: Computational Investigation of a Bent-Core Nematic Liquid Crystal

      Cristina Greco, Dr. Alberto Marini, Elisa Frezza and Prof. Alberta Ferrarini

      Article first published online: 27 JAN 2014 | DOI: 10.1002/cphc.201301030

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      Properly bent! An integrated methodology is developed, which enables to consistently analyze the molecular and material behavior of nematic liquid crystals. The methodology is applied to A131, a representative bent-core mesogen, for which the 13C NMR chemical shifts and the elastic constants of the nematic phase are simultaneously predicted. It is shown how the different properties are affected by the bent molecular shape.

    5. Orthogonal Orientation of Chromonic Liquid Crystals by Rubbed Polyamide Films

      Aya Mcguire, Dr. Youngwoo Yi and Prof. Dr. Noel A. Clark

      Article first published online: 27 JAN 2014 | DOI: 10.1002/cphc.201301040

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      Molecular tonguegroove alignment: Stacks of sunset yellow molecules in water are aligned with their axes, n, perpendicular to the rubbing direction of polyamide (PA) films in contact with them (see picture). This is due to interaction between molecular grooves of the stacks formed by head-to-tail stacking and stretched polymer chains. This molecular tongue–groove interaction model is interesting for the control of interfacial self-assembly of the molecular aggregates.

    6. Non-Uniform Helix Unwinding of Cholesteric Liquid Crystals in Cells with Interdigitated Electrodes

      Dr. Mariacristina Rumi, Vincent P. Tondiglia, Dr. Lalgudi V. Natarajan, Dr. Timothy J. White and Dr. Timothy J. Bunning

      Article first published online: 2 JAN 2014 | DOI: 10.1002/cphc.201300995

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      Asymmetrical mirrors: Cholesteric liquid crystals in cells with interdigitated electrodes can yield different reflection spectra from the two sides of the cell (see picture) for certain values of the voltage applied between the electrodes, due to non-uniform unwinding of the helical structure.

    7. Chiral Isotropic Sponge Phase of Hexatic Smectic Layers of Achiral Molecules

      Dr. Dong Chen, Dr. Yongqiang Shen, Jose Aguero, Dr. Eva Korblova, Prof. David M. Walba, Dr. Nadia Kapernaum, Prof. Frank Giesselmann, Prof. Junji Watanabe, Prof. Joseph E. Maclennan, Prof. Matthew A. Glaser and Prof. Noel A. Clark

      Article first published online: 20 DEC 2013 | DOI: 10.1002/cphc.201300912

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      Phased out: A low-temperature dark conglomerate phase is reported in the bent-core liquid crystal W624. In the neat material, the disordered focal conics strongly resemble a disordered sponge phase (left). In mixtures with a calamitic liquid crystal, the intralayer molecular order of this phase is enhanced, leading to a more ordered, bicontinuous structure (middle), similar to the cubic phase observed in lyotropic systems (right).

    8. Elongation of Discotic Liquid Crystal Strands and Lubricant Effects

      Dr. Surjya Sarathi Bhattacharyya and Prof. Yves Galerne

      Article first published online: 2 DEC 2013 | DOI: 10.1002/cphc.201300687

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      Strandard or nematic-like behavior? By pulling a strand in the disordered columnar phase, unexpected mechanical behaviors at the macroscopic scale are revealed, which essentially depend on the effective length of the columns of molecules compared to the strand length. The differentiation between the standard (a) and the nematic-like behavior (b) is made.

    9. Stress-Sensor Device Based on Flexoelectric Liquid Crystalline Membranes

      Dr. Alejandro D. Rey, Dr. Phillip Servio and Dr. Edtson Emilio Herrera Valencia

      Article first published online: 2 OCT 2013 | DOI: 10.1002/cphc.201300600

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      Stressed out: Membrane flexoelectricity is an electromechanical coupling process that describes membrane bending under electric fields and membrane electrical polarization through bending. A stress-sensor device for mechanically loaded solids, consisting of a soft flexoelectric thin membrane attached to the loaded deformed solid, is proposed, formulated, and characterized. The device model, based on the integration of the thermodynamics of polarizable membranes with isotropic solid elasticity, can identify the elastic, electromechanical, and geometrical parameters involved in electrical signal generation.

    10. Nanostructures of Nematic Materials of Laterally Branched Molecules

      Randall Breckon, Saonti Chakraborty, Cuiyu Zhang, Nicholas Diorio, Prof. James T. Gleeson, Prof. Samuel Sprunt, Prof. Robert J. Twieg and Prof. Antal Jákli

      Article first published online: 22 AUG 2013 | DOI: 10.1002/cphc.201300578

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      Branching out: The synthesis and small angle X-ray scattering (SAXS) characterization of twenty laterally branched mesogenic molecules, with a varying degree of flexibility in their lateral branch, is reported. The SAXS studies reveal the presence of short-range ordered smectic-like nanostructures in the nematic phase with varied tilt angles and characteristic correlation lengths These branched compounds are classified into four different categories (see picture).

  23. Covers of the Week

    1. The Reaction Microscope: Imaging and Pulse Shaping Control in Photodynamics

      Arno Vredenborg, C. Stefan Lehmann, Daniel Irimia, Wim G. Roeterdink and Maurice H. M. Janssen

      Article first published online: 9 MAY 2011 | DOI: 10.1002/cphc.201100342

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      Jacobus van’t Hoff proposed in 1874 that molecules have three-dimensional structures. A novel reaction microscope employs advanced single-particle imaging detectors that measure the full three-dimensional velocity distribution of correlated electrons and (fragment) ions emitted from an excited molecule. In their Minireview (DOI: 10.1002/cphc.201100107), M. H. M. Janssen and co-workers illustrate the wealth of detailed information that can be obtained about the interplay between shaped laser fields, femtosecond dynamics, ionization processes and multichannel pathways in three-dimensional (chiral) molecules.

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