ChemPhysChem

Cover image for Vol. 15 Issue 12

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. Articles

    1. Protein Structure Prediction: Assembly of Secondary Structure Elements by Basin-Hopping

      Dr. Falk Hoffmann, Dr. Ioan Vancea, Sanjay G. Kamat and Dr. Birgit Strodel

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402247

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      From secondary to tertiary structure: The basin-hopping approach to global optimization is used for protein structure prediction. The efficiency of basin-hopping is improved by introducing a methodology that derives tertiary structures from the secondary structure assignments of individual residues. It is demonstrated that this secondary-to-tertiary basin-hopping approach successfully and reliably predicts three-dimensional protein structures.

    2. Tuning Hydrogen Storage in Lithium-Functionalized BC2N Sheets by Doping with Boron and Carbon

      Nian-xiang Qiu, Cheng-hua Zhang and Prof. Ying Xue

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402246

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      What the future has in store: Hydrogen adsorption and storage on lithium-decorated BC2N sheets doped with boron or carbon is investigated by using first-principles calculations. Theoretical values for hydrogen capacity and binding energy meet the requirements for practical applications. Furthermore, these materials are synthesizable.

    3. Effects of Oil on Aqueous Foams: Electrical Conductivity of Foamed Emulsions

      Prof. Yong-Li Yan, Cheng Shan, Yao Wang and Prof. Qiang Deng

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402219

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      Foamed emulsions are usually formed by mixtures of foams and dispersed oils, thus being utilized in many engineering processes. Their conductive networks exhibit large differences from those of aqueous foams. The lamella of the emulsions is taken to be the primary electrical channel, whereas the lamella between two bubbles can be employed as the secondary electrical channel.

    4. Dynamics of Methanol in Ionic Liquids: Validity of the Stokes–Einstein and Stokes–Einstein–Debye Relations

      Elisabeth Herold, Matthias Strauch, Dr. Dirk Michalik, Andreas Appelhagen and Prof. Dr. Ralf Ludwig

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402141

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      Poor relations: The local environment of methanol molecules in mixtures with the ionic liquid (IL) 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide determines the validity of hydrodynamic models. Stokes–Einstein–Debye and Stokes–Einstein relations are only valid for pure methanol. Both relations become invalid with increasing number of methanol molecules that are fully embedded in the IL environment (see figure).

  2. Minireviews

    1. Hydrogen Transport in Non-Ideal Crystalline Materials

      Dr. Michael Auinger

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402001

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      Modeling hydrogen transport: The hydrogen-transport behavior of defect-rich materials is reviewed and an extended modeling approach based on the effective diffusion coefficient is outlined. The influence of mathematical terms is critically discussed, and examples of technically relevant conditions are given. Modeling strategies help the understanding of hydrogen uptake, transport, and release, and allow the estimation of the danger of hydrogen embrittlement.

  3. Articles

    1. From Double-Four-Ring Germanosilicates to New Zeolites: In Silico Investigation

      Michal Trachta, Dr. Ota Bludský, Prof. Jiří Čejka, Prof. Russell E. Morris and Prof. Petr Nachtigall

      Article first published online: 22 JUL 2014 | DOI: 10.1002/cphc.201402358

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      New zeolite structures: Topological analysis shows that 20 new zeolite structures can be obtained by the ADOR (assembly–disassembly–organization–reassembly) procedure. Structural and thermodynamic data at the density functional level of theory for these new zeolites are provided. The reported results should serve as useful hints in the experimental quest for new zeolite structures.

    2. You have free access to this content
      The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model

      Prof. Francisco B. C. Machado, Prof. Adélia J. A. Aquino and Prof. Hans Lischka

      Article first published online: 18 JUL 2014 | DOI: 10.1002/cphc.201402304

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      Many worlds: Ab initio calculations show that the removal of a single carbon atom from a graphene sheet leads to a manifold of electronic states. The picture shows the evolution of the unpaired density due to the reconstruction from an unrelaxed to a relaxed structure in a pyrene single-carbon defect model.

    3. Time-Resolved, In Situ DRIFTS/EDE/MS Studies on Alumina-Supported Rhodium Catalysts: Effects of Ceriation and Zirconiation on Rhodium–CO Interactions

      Dr. Anna B. Kroner, Dr. Mark A. Newton, Prof. Dr. Moniek Tromp, Dr. Otello M. Roscioni, Prof. Andrea E. Russell, Prof. Andrew J. Dent, Dr. Carmelo Prestipino and Prof. John Evans

      Article first published online: 18 JUL 2014 | DOI: 10.1002/cphc.201402122

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      Protect the particles! The deposition of zirconia and ceria onto rhodium/alumina by controlled surface modification reactions retards the corrosive chemisorption of the metal by CO-extruding RhI(CO)2 centers (see picture). For ceria, coordination of cerium to bridging CO on rhodium particles is indicated.

    4. Gas-Phase Interactions between Lead(II) Ions and Cytosine: Tandem Mass Spectrometry and Infrared Multiple-Photon Dissociation Spectroscopy Study

      Dr. Jean-Yves Salpin, Violette Haldys, Dr. Sébastien Guillaumont, Prof. Jeanine Tortajada, Marcela Hurtado and Prof. Al Mokhtar Lamsabhi

      Article first published online: 18 JUL 2014 | DOI: 10.1002/cphc.201402369

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      Playing nice: Gas-phase interactions between Pb2+ and cytosine (C) are studied by combining tandem mass spectrometry, infrared multiple-photon dissociation spectroscopy, and density functional theory. The [Pb(C)−H]+ complex is extensively studied and two structures, involving the interaction of the metal with the deprotonated canonical keto-amino tautomer of cytosine, are generated.

    5. Effect of the Cationic Surfactant Moiety on the Structure of Water Entrapped in Two Catanionic Reverse Micelles Created from Ionic Liquid-Like Surfactants

      Cristian C. Villa, Prof. Juana J. Silber, Prof. N. Mariano Correa and Dr. R. Darío Falcone

      Article first published online: 18 JUL 2014 | DOI: 10.1002/cphc.201402307

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      Inside out: The effects of the cationic surfactant moiety on the structure of water entrapped in two catanionic reverse micelles has been explored by using dynamic and static light scattering, FTIR, and 1H NMR spectroscopy techniques (see figure; AOT-BHD=benzyl-n-hexadecyldimethylammonium 1,4-bis-2-ethylhexylsulfosuccinate, AOT-CTA=cetyltrimethylammonium 1,4-bis-2-ethylhexylsulfosuccinate).

    6. New Thermodynamics for Evaluating the Surface-phase Enrichment in the Lower Surface Tension Component

      Prof. M. Soledade C. S. Santos and Prof. João Carlos R. Reis

      Article first published online: 18 JUL 2014 | DOI: 10.1002/cphc.201402100

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      Skin deep: Did you know there is a superficial alcohol content of 87 vol % in a 40 vol % alcoholic drink? Standard chemical potentials are introduced for surface-phase components, and quasi-exact expressions are worked out to compute ideal surface tensions and surface-phase compositions of real liquid mixtures.

    7. Mechanism of Back Electron Transfer in an Intermolecular Photoinduced Electron Transfer Reaction: Solvent as a Charge Mediator

      Sudhakar Narra, Dr. Yoshifumi Nishimura, Prof. Dr. Henryk A. Witek and Prof. Dr. Shinsuke Shigeto

      Article first published online: 17 JUL 2014 | DOI: 10.1002/cphc.201402411

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      Who receives the electron? A thorough kinetic analysis of time-resolved near- and mid-IR spectra has clarified the mechanism of back electron transfer in the intermolecular photoinduced electron transfer reaction of pyrene and 1,4-dicyanobenzene in acetonitrile (see figure). We found that acetonitrile plays a key role as a charge mediator between the charge carriers induced after photoexcitation and thus governs the overall charge recombination dynamics.

    8. ROFRET: A Molecular-Scale Fluorescent Probe Displaying Viscosity-Enhanced Intramolecular Förster Energy Transfer

      Dr. Dan Bai, Prof. Andrew C. Benniston, Dr. Victoria L. Whittle, Prof. Helge Lemmetyinen and Prof. Nikolai V. Tkachenko

      Article first published online: 17 JUL 2014 | DOI: 10.1002/cphc.201402320

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      Flipping back and forth to catch the energy: Tethering of a viscosity-sensitive boron dipyrromethene (Bodipy) molecular rotor to a fully alkylated Bodipy through a short spacer produces the dyad ROFRET. Fluorescence from the rotor Bodipy is sensitive to local viscosity and transfers through energy-transfer photons to the secondary Bodipy. Reverse energy transfer also takes place, but to a lesser extent.

    9. Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers

      Dr. Mario Barbatti

      Article first published online: 17 JUL 2014 | DOI: 10.1002/cphc.201402302

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      Many ways to go: Cyclobutane pyrimidine dimers are major carcinogenic photoproducts. Dimerization surfaces in the ground and excited states of neutral (singlet and triplet) and charged (cation and anion) thymidine dimers are mapped using computational chemistry (see figure), thereby revealing diverse new mechanisms of damage and repair.

    10. Graphene Oxides Prepared by Hummers’, Hofmann’s, and Staudenmaier’s Methods: Dramatic Influences on Heavy-Metal-Ion Adsorption

      James Guo Sheng Moo, Dr. Bahareh Khezri, Prof. Dr. Richard D. Webster and Prof. Martin Pumera

      Article first published online: 17 JUL 2014 | DOI: 10.1002/cphc.201402279

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      Heavy metals GO! Preparation methodology has a profound influence on the adsorption capacity of graphene oxide (GO) towards heavy-metal ions. Hummers’ (HU) GO shows superior adsorption capability compared to GO prepared by Hofmann’s (HO) and Staudenmaier’s (ST) methods; this is in direct correlation with the number of carboxylate functionalities present.

    11. Defective α-Fe2O3(0001): An ab Initio Study

      Dr. Manh-Thuong Nguyen, Dr. Nicola Seriani and Prof. Ralph Gebauer

      Article first published online: 17 JUL 2014 | DOI: 10.1002/cphc.201402153

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      Scratching the surface: By using density functional theory calculations, the formation energies of neutral vacancies and adatoms on different terminations of the α-Fe2O3(0001) surface as a function of equation image, are studied.

    12. Water O[BOND]H Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study

      Peng Li, Wenxia Niu, Prof. Tao Gao and Prof. Hongyan Wang

      Article first published online: 17 JUL 2014 | DOI: 10.1002/cphc.201402327

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      Getting steamed up: The gas-phase reactions of plutonium with water are investigated by using density functional theory and ab initio molecular dynamics. The nature of the chemical-bonding evolution along the reaction pathways are investigated by employing various methods including electron localization function, the atoms-in-molecules technique, and Mayer bond order. Reaction rates at elevated temperature (T=298–2 000 K) are reported.

    13. Evaluation of Perovskites as Electrocatalysts for the Oxygen Evolution Reaction

      Dr. Rosalba A. Rincón, Dr. Edgar Ventosa, Dr. Frank Tietz, Dr. Justus Masa, Dr. Sabine Seisel, Dr. Volodymyr Kuznetsov and Prof. Dr. Wolfgang Schuhmann

      Article first published online: 13 JUL 2014 | DOI: 10.1002/cphc.201402137

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      Low-cost electrocatalysts: A family of perovskites has been studied as new electrocatalysts for the oxygen evolution reaction (OER) in alkaline media. Electrochemical characterization demonstrates the promise of this type of materials for the OER, and the use of conductive additives proves useful for obtaining higher current outputs.

    14. Model Study of the Photochemical Rearrangement Pathways of 1,2,4-Oxadiazole

      Prof. Ming-Der Su

      Article first published online: 11 JUL 2014 | DOI: 10.1002/cphc.201402069

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      Path to success: The photoisomerization reaction mechanism for 1,2,4-oxadiazole is theoretically studied by using the CAS/6-311G(d) and MP2-CAS/6-311++G(3df,3pd) methods. The model computations conclude that the conical intersection mechanism plays an important role in such a photochemical reaction. Namely, the conical intersection mechanism is a one-step process that has no barrier.

    15. Artificial Iono- and Photosensitive Membranes Based on an Amphiphilic Aza-Crown-Substituted Hemicyanine

      Dr. Pinar Batat, Dr. Christine Grauby-Heywang, Dr. Sophiya Selektor, Daria Silantyeva, Prof. Vladimir Arslanov, Dr. Nathan McClenaghan and Dr. Gediminas Jonusauskas

      Article first published online: 11 JUL 2014 | DOI: 10.1002/cphc.201402112

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      Captured on film: Artificial iono- and photosensitive membranes based on amphiphilic aza-crown-substituted hemicyanine dyes are assembled on liquid and solid supports. Their aggregation, influenced by metal ions and surface density, is studied by using steady-state and time-resolved spectroscopy. Surface-pressure-controlled reversible excimer formation at the air–water interface is discussed on the basis of fibre-optic fluorimetry results.

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