ChemPhysChem

Cover image for Vol. 15 Issue 13

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

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  1. Articles

    1. The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description

      Sandro Jurinovich, Dr. Carles Curutchet and Prof. Dr. Benedetta Mennucci

      Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402244

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      Teaching an old protein new tricks: A critical investigation into the role of both structural and electrostatic effects of the environment in determining the excitonic states of the Fenna–Matthews–Olson protein is carried out by using a polarizable quantum mechanics/molecular mechanics model (see figure).

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      Towards the Realization of Ab Initio Dynamics at the Speed of Molecular Mechanics: Simulations with Interpolated Diabatic Hamiltonian

      Jae Woo Park and Prof. Young Min Rhee

      Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402226

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      Surface travel in less time: Simulating multiple excited-state trajectories of complex systems is challenging due to the computational costs. Interpolation, in combination with a conventional molecular mechanics approach, is presented as a method for overcoming this issue.

    3. Nanostructure Synthesis at the Solid–Water Interface: Spontaneous Assembly and Chemical Transformations of Tellurium Nanorods

      Dr. T. P. Vinod, Dr. Natalya Froumin, Dr. Dimitry Mogiliansky, Dr. Leila Zeiri, Dr. Vladimir Ezersky and Prof. Raz Jelinek 

      Article first published online: 30 JUL 2014 | DOI: 10.1002/cphc.201402223

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      Bottoms up! A method for the bottom-up synthesis of nanorods, directly at the solid–water interface, is presented. Surface-induced growth of tellurium nanorods is carried out through electrostatic attraction between the precursor to the nanorods and the amine-functionalized surfaces. The tellurium nanorods can be further chemically converted in situ into functional binary and hybrid nanorods.

  2. Communications

    1. Real-Time Observation of Liposome Bursting Induced by Acetonitrile

      Kazunari Yoshida, Keitaro Horii, Yasuhiro Fujii and Izumi Nishio

      Article first published online: 25 JUL 2014 | DOI: 10.1002/cphc.201402333

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      Popping some bubbles: Liposome bursting induced by acetonitrile addition is demonstrated. The picture shows a schematic illustration of the bursting process. Lipid droplets and/or small vesicles form after large liposomes burst.

  3. Articles

    1. Invoking Pairwise Interactions in Water-Promoted Diels–Alder Reactions by using Ionic Liquids as Cosolvents

      Arpan Manna and Dr. Anil Kumar

      Article first published online: 25 JUL 2014 | DOI: 10.1002/cphc.201402338

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      Just a little bit: The influence of ionic-liquid cosolvents on the water-promoted Diels–Alder reactions is studied. The molecular interactions between various ionic liquids and the substrates during a reaction are quantified. Although in all cases the reactions were slower, the use of a minute amount of ionic liquid as a cosolvent increases the width of the solubility window of water.

    2. A First-Principles Investigation on Microscopic Atom Distribution and Configuration-Averaged Properties in Cd1−xZnxS Solid Solutions

      Dr. Zhaohui Zhou, Dr. Jinwen Shi, Dr. Po Wu and Prof. Dr. Liejin Guo

      Article first published online: 25 JUL 2014 | DOI: 10.1002/cphc.201402164

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      Finding order in disorder: In Cd1−xZnxS solid solutions, a configuration of atom distribution that avoids aggregation of Zn atoms tends to be adopted; this configuration can be characterized by the average length of the strongest interacting Zn[BOND]S bond. By using a configuration-averaged method, phase diagrams were established and band edges were estimated, leading to better agreement between theory and experiment.

    3. Explaining Fullerene Dispersion by using Micellar Solutions

      Dr. Marco Dallavalle, Dr. Marco Leonzio, Dr. Matteo Calvaresi and Prof. Francesco Zerbetto

      Article first published online: 24 JUL 2014 | DOI: 10.1002/cphc.201402282

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      Behavior deconstructed: The dispersion of fullerenes by surfactants is described by dissipative particle dynamics simulations. A systematic study of the effect of the chain length, charge, and concentration of the stabilizer on fullerene aggregation is presented to explain the experimental results and to provide guidelines to understand the incorporation of C60 inside micelles.

    4. Blue Luminescence of Dendrimer-Encapsulated Gold Nanoclusters

      Jun Myung Kim, So Hyeong Sohn, Noh Soo Han, Prof. Seung Min Park, Prof. Joohoon Kim and Prof. Jae Kyu Song

      Article first published online: 24 JUL 2014 | DOI: 10.1002/cphc.201402287

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      A shining heart of gold: The luminescence of gold nanoclusters that are encapsulated inside hydroxyl-terminated PAMAM dendrimers contains two electronic transitions of Au8 and Au13. The luminescence of the gold nanoclusters is clearly distinguished from that of the dendrimers.

    5. Conformational Equilibria and Large-Amplitude Motions in Dimers of Carboxylic Acids: Rotational Spectrum of Acetic Acid–Difluoroacetic Acid

      Qian Gou, Dr. Gang Feng, Dr. Luca Evangelisti and Prof. Walther Caminati

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402349

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      Making shapes: Splittings in the rotational spectra of the trans and gauche conformers of the acetic acid–difluoroacetic acid adduct are caused by internal rotations of the CH3 and CHF2 groups.

    6. A Pulse Radiolysis Study of the Dynamics of Ascorbic Acid Free Radicals within a Liposomal Environment

      Dr. Kazuo Kobayashi, Yumiko Seike, Dr. Akinori Saeki, Prof. Takahiro Kozawa, Dr. Fusako Takeuchi and Prof. Motonari Tsubaki

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402297

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      Packed with vitamins: The formation and decay of ascorbate free radicals within liposomes are examined by using pulse radiolysis techniques. These radicals are found to decay rapidly compared with those in aqueous solution.

  4. Communications

    1. Organic Superhalogens

      Dr. Santanab Giri, Brandon Z. Child and Prof. Puru Jena

      Article first published online: 23 JUL 2014 | DOI: 10.1002/cphc.201402472

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      You can turn a donkey into a racehorse: First-principles calculations are used to show how organic molecules can be transformed into superhalogens by simultaneous replacement of core C and ligand H atoms. The discovery of organic superhalogen molecules should open new opportunities in organic chemistry.

  5. 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).

  6. 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.

  7. 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.

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      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.

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