Cover image for Vol. 16 Issue 14

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

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

Impact Factor: 3.419

ISI Journal Citation Reports © Ranking: 2014: 7/34 (Physics Atomic Molecular & Chemical); 41/139 (Chemistry Physical)

Online ISSN: 1439-7641

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

  1. Articles

    1. The Influence of Surface Modification on the Photoluminescence of CdTe Quantum Dots: Realization of Bio-Imaging via Cost-Effective Polymer

      Gan Jin, Dr. Li-Ming Jiang, Dong-Mei Yi, Dr. Hai-Zhu Sun and Prof. Hong-Chen Sun

      Article first published online: 8 OCT 2015 | DOI: 10.1002/cphc.201500715

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      High-quantum-yield quantum dot–polymer composites with small size are obtained at low cost via a simple process. Bio-imaging with different emission colors is realized under one excitation wavelength.

    2. A Theoretical Study of Ene Reactions in Solution: A Solution-Phase Translational Entropy Model

      Liu Zhao, Shi-Jun Li and Prof. De-Cai Fang

      Article first published online: 8 OCT 2015 | DOI: 10.1002/cphc.201500662

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      Two-solvent models: To calculate accurate activation entropies for ene systems, the optimum model contains two solvent molecules at the reaction site of the enophile. A strengthened interaction between the carbonyl oxygen atom of the reaction center and hydrogen atoms on the solvent molecules in the transition state is closely related to the change in vibrational frequency and then vibrational entropy of activation.

  2. Communications

    1. Investigation of DOTA–Metal Chelation Effects on the Chemical Shift of 129Xe

      Keunhong Jeong, Clancy C. Slack, Dr. Christophoros C. Vassiliou, Phuong Dao, Muller D. Gomes, Dr. Daniel J. Kennedy, Ashley E. Truxal, Dr. Lindsay J. Sperling, Prof. Dr. Matthew B. Francis, Prof. Dr. David E. Wemmer and Prof. Dr. Alexander Pines

      Article first published online: 7 OCT 2015 | DOI: 10.1002/cphc.201500806

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      The Xe factor: A cryptophane–DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) metal-ion sensor showed distinct 129Xe chemical shifts for various metal ions that were dependent on the chirality. The chemical shifts of hyperpolarized xenon detected with this sensor provide a firm basis for detecting and quantifying many important metal ions and further our understanding of xenon-based metal-ion detection.

  3. Articles

    1. Shielding Upconversion by Surface Coating: A Study of the Emission Enhancement Factor

      Tianying Sun, Ronghua Ma, Prof. Xvsheng Qiao, Prof. Xianping Fan and Prof. Feng Wang

      Article first published online: 7 OCT 2015 | DOI: 10.1002/cphc.201500724

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      Enhancing luminescence: We systematically investigate the effect of NaYF4 shell coating on the upconversion luminescence of NaYF4:Yb/Er nanoparticles, as a function of Yb3+ concentration and excitation power.

    2. A Comparative Study of CO Oxidation on Nitrogen- and Phosphorus-Doped Graphene

      Prof. Mehdi D. Esrafili, Ramin Mohammad-Valipour, Prof. Seyed Morteza Mousavi-Khoshdel and Parisa Nematollahi

      Article first published online: 7 OCT 2015 | DOI: 10.1002/cphc.201500488

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      A good comparison: The geometry, electronic structure, and catalytic properties of nitrogen- and phosphorus-doped graphene (N-/P-graphene) are investigated by DFT calculations. The reaction between adsorbed O2 and CO molecules is studied on both substrates using the Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms.

    3. Theoretical Study on the Dual Behavior of XeO3 and XeF4 toward Aromatic Rings: Lone Pair–π versus Aerogen–π Interactions

      Antonio Bauzá and Prof. Antonio Frontera

      Article first published online: 2 OCT 2015 | DOI: 10.1002/cphc.201500757

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      What a character! The ability of XeO3 and XeF4 moieties to establish lone pair–π and aerogen–π interactions with benzene, trifluorobenzene, and hexafluorobenzene is studied theoretically (RI-MP2/aug-cc-pVTZ). In addition, natural bond orbital, symmetry adapted perturbational theory, and atoms-in-molecules analyses are carried out to further characterize the interactions discussed herein.

    4. Fluoride-ion-conducting Polymers: Ionic Conductivity and Fluoride Ion Diffusion Coefficient in Quaternized Polysulfones

      Dr. Luca Pasquini, Dr. Fabio Ziarelli, Prof. Dr. Stéphane Viel, Prof. Dr. Maria Luisa Di Vona and Prof. Dr. Philippe Knauth

      Article first published online: 2 OCT 2015 | DOI: 10.1002/cphc.201500643

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      Fluoride on tour: The three-step synthesis of a new polymeric fluoride ion conductor based on the fully aromatic polymer polysulfone is described. The F diffusion coefficient in these ionomers is determined by pulsed gradient spin-echo nuclear magnetic resonance spectroscopy and by impedance spectroscopy using the Nernst–Einstein relation.

    5. In Situ Small-Angle X-ray Scattering Investigation of the Formation of Dual-Mesoporous Materials

      Dr. Julien Schmitt, Dr. Nadia Canilho, Dr. Marianne Impéror-Clerc, Prof. Jean-Luc Blin, Dr. Jan Skov Pedersen, Dr. Javier Pérez, Dr. Bénédicte Lebeau, Dr. Loic Vidal and Dr. Marie-José Stébé

      Article first published online: 2 OCT 2015 | DOI: 10.1002/cphc.201500642

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      Twice as good: A dual-mesoporous material can be synthesized from a mixed micellar solution constituted by a nonionic fluorinated surfactant, RF8(EO)9 (EO=ethylene oxide), and a nonionic triblock copolymer, P123. The kinetics of the formation is studied by in situ small-angle X-ray scattering and indicates the formation of highly hierarchically structured mesoporous materials.

    6. Proton Transverse Relaxation as a Sensitive Probe for Structure Determination in Solid Proteins

      Dr. Petra Rovó, Kristof Grohe, Karin Giller, Dr. Stefan Becker and Dr. Rasmus Linser

      Article first published online: 1 OCT 2015 | DOI: 10.1002/cphc.201500799

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      Paramagnetic eye: A single covalently attached paramagnetic tag provides long distance information for high resolution solid-state NMR structure determination.

    7. On the Resolution Limit of Femtosecond Stimulated Raman Spectroscopy: Modelling Fifth-Order Signals with Overlapping Pulses

      Giuseppe Fumero, Giovanni Batignani, Dr. Konstantin E. Dorfman, Prof. Shaul Mukamel and Prof. Tullio Scopigno

      Article first published online: 30 SEP 2015 | DOI: 10.1002/cphc.201500548

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      Overlaying signals: Assessing the resolution limit of pump–probe spectroscopies is a critical issue for tackling ultrafast phenomena. The authors address the case of femtosecond stimulated Raman spectroscopy under the extreme condition of time overlap between the pulses initiating the photoexcitation and those probing the subsequent dynamics. Surprisingly, new time-dependent features originate affecting the signal resolution.

    8. Binding Selectivity of Macrocycle Ionophores in Ionic Liquids versus Aqueous Solution and Solvent-free Conditions

      Dr. Francisco Gámez, Dr. Ana R. Hortal, Dr. Paola Hurtado, Dr. Juan R. Avilés-Moreno, Dr. Said Hamad and Prof. Bruno Martínez-Haya

      Article first published online: 30 SEP 2015 | DOI: 10.1002/cphc.201500477

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      Select results: The selectivity of macrocycles (cyclodextrins, calixarenes) with bulky side chains to bind Cs+ over other alkali metal cations is enhanced in ionic liquids in comparison to aqueous solutions.

    9. The Electronic Structure of Some Cyanohydrins—A Spectroscopically Under-Investigated Family of Compounds

      Prof. Dr. Anna Chrostowska, Dr. Clovis Darrigan, Prof. Dr. Alain Dargelos, Dr. Abdessamad Benidar and Dr. Jean-Claude Guillemin

      Article first published online: 30 SEP 2015 | DOI: 10.1002/cphc.201500516

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      The nature of the interactions between the OH and CN groups of four simple cyanohydrins is evidenced by UV photoelectron spectroscopy.

    10. Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach

      Dr. Kepa K. Burusco, Dr. Neil J. Bruce, Irfan Alibay and Dr. Richard A. Bryce

      Article first published online: 29 SEP 2015 | DOI: 10.1002/cphc.201500524

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      Sampling with swarms: Coupling trajectories into a swarm improves conformational sampling across kinetically distinct substates and improves free energy estimates obtained from thermodynamic integration calculations.

    11. Chemical Bonding of Transition-Metal Co13 Clusters with Graphene

      Tomás Alonso-Lanza, Dr. Andrés Ayuela and Prof. Faustino Aguilera-Granja

      Article first published online: 29 SEP 2015 | DOI: 10.1002/cphc.201500692

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      Good contacts: A thorough analysis of the bonding of Co13 clusters on graphene is presented. The results indicate that a chemical bond is formed and that charge transfer is not the leading step. A distorted icosahedron is the most stable isomer on graphene. The authors show that the most stable geometries are those that maximize the contact between graphene and the cobalt atoms that lose charge.

    12. Phase Transformations of Copper Sulfide Nanocrystals: Towards Highly Efficient Quantum-Dot-Sensitized Solar Cells

      Lige Liu, Chang Liu, Wenping Fu, Prof. Luogen Deng and Prof. Haizheng Zhong

      Article first published online: 28 SEP 2015 | DOI: 10.1002/cphc.201500627

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      Dotty about solar cells: Solution-processed Cu2−xS nanocrystal films are synthesized and their phase transformations upon thermal heating are investigated. The use of these Cu2−xS nanocrystal films as counter electrodes in quantum-dot-sensitized solar cells is also explored.

    13. Study of Microheterogeneity in Acetonitrile–Water Binary Mixtures by using Polarity-Resolved Solvation Dynamics

      Somnath Koley and Dr. Subhadip Ghosh

      Article first published online: 25 SEP 2015 | DOI: 10.1002/cphc.201500663

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      What a mix! The solvation dynamics of three coumarin dyes with various polarities were studied in acetonitrile–water (ACN–H2O) mixtures. Mixtures with ACN mole fractions between 0.2 and 0.8 show unexpectedly slow solvation times. The source of this nonideality is studied by time-resolved emission spectroscopy and is revealed to be the diffusion of polar solvent molecules into the first solvation shell of the excited coumarin dipole.

    14. Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1 Anions

      Jin-Feng Li, Miao-Miao Li, Dr. Hongcun Bai, Yin-Yin Sun, Prof. Dr. Jian-Li Li and Dr. Bing Yin

      Article first published online: 25 SEP 2015 | DOI: 10.1002/cphc.201500517

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      An ab initio study on eighteen [Mg2(CN)5]−1 anions is reported. All the anions are strong superhalogens at the CCSD(T) level. In general, the HF and MP2 results are consistent with the values obtained from the CCSD(T) calculations.

    15. Chemical-Bath-Deposited Indium Oxide Microcubes for Solar Water Splitting

      Dr. Mukund G. Mali, Hyun Yoon, Hayong Kim, Dr. Bhavana Joshi, Dr. Salem S. Al-Deyab and Prof. Sam S. Yoon

      Article first published online: 22 SEP 2015 | DOI: 10.1002/cphc.201500636

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      What a performance! Films of cubic indium oxide are fabricated by chemical bath deposition for solar water splitting. The thickness of the In2O3 films can be tuned by varying the deposition time from 2 to 48 h to optimize their photoelectrochemical water-splitting performance.

    16. Influence of Structural Parameters on the Self-Association Properties of Anti-HIV Catanionic Dendrimers

      Dr. Alexandra Perez-Anes, Fernanda Rodrigues, Dr. Anne-Marie Caminade, Dr. Cristina Stefaniu, Dr. Brigitte Tiersch, Dr. Cédric-Olivier Turrin and Dr. Muriel Blanzat

      Article first published online: 21 SEP 2015 | DOI: 10.1002/cphc.201500484

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      Unchain my dendrimer? The self-association properties of a large family of anti-HIV catanionic dendrimers are studied to elucidate the influence of the structural parameters and self-assembling attributes on the origin of the cytotoxicity of these anti-HIV catanionic dendrimers.

    17. On the Origin of Water Flow through Carbon Nanotubes

      Dr. Jiaye Su and Dr. Keda Yang

      Article first published online: 18 SEP 2015 | DOI: 10.1002/cphc.201500575

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      Molecular dynamics: Water flow through carbon nanotubes of different sizes can be predicted by a simple equation.