ChemPhysChem

Cover image for Vol. 13 Issue 6

April 23, 2012

Volume 13, Issue 6

Pages 1365–1599

  1. Cover Picture

    1. Top of page
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    1. Cover Picture: Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template (ChemPhysChem 6/2012) (page 1365)

      Dr. Hai-Bei Li, Dr. Alister J. Page, Prof. Dr. Stephan Irle and Prof. Dr. Keiji Morokuma

      Version of Record online: 16 APR 2012 | DOI: 10.1002/cphc.201290024

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      Nonequilibrium quantum chemical MD simulations, done by S. Irle, K. Morokuma et al on p. 1479, predict that nanotube chirality control during synthesis may become reality with the help of C2H radicals in the low-temperature, bottom-up organic synthesis approach starting from [n]cycloparaphenylenes.

  2. Inside Cover

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    1. Inside Cover: Electrocatalysis Using Porous Nanostructured Materials (ChemPhysChem 6/2012) (page 1366)

      Nadine Menzel, Erik Ortel, Dr. Ralph Kraehnert and Prof. Dr. Peter Strasser

      Version of Record online: 16 APR 2012 | DOI: 10.1002/cphc.201290025

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      On p. 1385 N. Menzel et al discuss the individual physico-chemical steps that constitute an electrocatalytic process. Here, the process is illustrated for the example of a porous electrode applied to an oxidation.

  3. Graphical Abstract

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  4. Corrigendum

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      Corrigendum: Magnetite Nanocrystal Clusters with Ultra-High Sensitivity in Magnetic Resonance Imaging (page 1377)

      Dr. Fangjie Xu, Dr. Changming Cheng, Prof. Du-Xing Chen and Prof. Hongchen Gu

      Version of Record online: 16 APR 2012 | DOI: 10.1002/cphc.201200258

      This article corrects:

      Magnetite Nanocrystal Clusters with Ultra-High Sensitivity in Magnetic Resonance Imaging

      Vol. 13, Issue 1, 336–341, Version of Record online: 16 NOV 2011

  5. News

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    1. Real(ly) Time(ly) Research (page 1383)

      Version of Record online: 16 APR 2012 | DOI: 10.1002/cphc.201200276

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    1. Electrocatalysis Using Porous Nanostructured Materials (pages 1385–1394)

      Nadine Menzel, Erik Ortel, Dr. Ralph Kraehnert and Prof. Dr. Peter Strasser

      Version of Record online: 14 FEB 2012 | DOI: 10.1002/cphc.201100984

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      Great potential from the nanoscale: Important synthetic routes for porous nanostructured electrocatalysts (see picture) are discussed and applications of them as catalysts showing how catalyst performance benefits from the nanostructure are also described.

    2. Design Rules for Nanogap-Based Hydrogen Gas Sensors (pages 1395–1403)

      Junmin Lee, Wooyoung Shim, Dr. Jin-Seo Noh and Prof. Wooyoung Lee

      Version of Record online: 23 MAR 2012 | DOI: 10.1002/cphc.201200014

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      Mind the gap: Various approaches for the formation of nanogaps in palladium-based nanostructures (see picture) have been investigated during the last decade to realize an optimized hydrogen gas sensor. Despite multilateral approaches to create various types of nanogaps, however, critical issues remain to be solved. To tackle the existing issues with nanogaps, design rules and recent advances with nanogaps are reviewed.

  7. Correspondence

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  8. Communications

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    1. Structural Competition between Halogen Bonds and Lone-Pair⋅⋅⋅π Interactions in Solution (pages 1411–1414)

      Ning Ma, Dr. Yu Zhang, Prof. Dr. Baoming Ji, Prof. Anmin Tian and Prof. Dr. Weizhou Wang

      Version of Record online: 29 FEB 2012 | DOI: 10.1002/cphc.201101004

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      Structural competition between halogen bonds and lone-pair⋅⋅⋅π interactions in solution (see picture) is studied using 13C NMR combined with density functional theory calculations. Among the halogen bonds considered, only the iodine bonds and a few bromine bonds are strong enough to compete successfully with the lone-pair⋅⋅⋅π interactions.

    2. Tailoring Broadband Antireflection on a Silicon Surface through Two-Step Silver-Assisted Chemical Etching (pages 1415–1420)

      Dr. Chia-Yun Chen, Dr. Wen-Jin Li and Dr. Hsin-Hwa Chen

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/cphc.201100981

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      Combined nanostructure arrays with tailored structural profiles are presented (see picture, GN: graded nanostructure). These arrays exhibit a sharp decrease in reflectivity when submitted to strong sunlight irradiation, showing great potential for diverse applications, such as optical and electro-optical devices and other antireflection designs.

    3. Electrostatics at the Origin of the Stability of Phosphate-Phosphate Complexes Locked by Hydrogen Bonds (pages 1421–1424)

      Dr. Ignasi Mata, Prof. Ibon Alkorta, Prof. Elies Molins and Prof. Enrique Espinosa

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/cphc.201200068

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      Stronger than you′d think: Ab initio calculations reveal that hydrogen bonds can lock phosphates into stable gas-phase complexes, showing that hydrogen bonding can overcome anion–anion repulsion. These complexes present a large energetic barrier of dissociation (see picture). The stability of the complexes can be explained in terms of the electrostatic interaction in the hydrogen-bond region.

    4. Reversible Reflection Color-Control in Smectic Liquid Crystal Switched by Photo-Isomerization of Azobenzene (pages 1425–1428)

      Jingjing Guan, Mingzhi Zhang, Wei Gao, Prof. Dr. Huai Yang and Prof. Dr. Guojie Wang

      Version of Record online: 14 MAR 2012 | DOI: 10.1002/cphc.201200054

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      Through the looking glass: A reflection color transition is demonstrated in a smectic liquid crystal doped with a photochromic azobenzene and a chiral agent with high helical twisting power. The reflection color can be switched reversibly due to the isomerization of azobenzene upon UV/visible irradiation (see picture).

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      Photopolymerization Inhibition Dynamics for Sub-Diffraction Direct Laser Writing Lithography (pages 1429–1434)

      Dr. Benjamin Harke, Dr. Paolo Bianchini, Dr. Fernando Brandi and Prof. Alberto Diaspro

      Version of Record online: 5 MAR 2012 | DOI: 10.1002/cphc.201200006

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      Selective inhibition of the polymerization leads to sub-diffraction feature sizes in direct writing lithography—a principle based on the idea of stimulated emission depletion (STED) microscopy. However, the detailed understanding of the inhibition process is a key point to further enhance the resolution of the system. The authors present experiments focused on the time dynamics of the inhibition process, clarifying possible photophysical pathways.

    6. CdS/CdSe Quantum Dot Shell Decorated Vertical ZnO Nanowire Arrays by Spin-Coating-Based SILAR for Photoelectrochemical Cells and Quantum-Dot-Sensitized Solar Cells (pages 1435–1439)

      Ran Zhang, Qiu-Ping Luo, Dr. Hong-Yan Chen, Xiao-Yun Yu, Prof. Dai-Bin Kuang and Prof. Cheng-Yong Su

      Version of Record online: 19 MAR 2012 | DOI: 10.1002/cphc.201101028

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      A CdS/CdSe composite shell is assembled onto the surface of ZnO nanowire arrays with a simple spin-coating-based successive ionic layer adsorption and reaction method (see picture). The as-prepared photoelectrode exhibit a high photocurrent density in photoelectrochemical cells and also generates good power conversion efficiency in quantum-dot-sensitized solar cells.

    7. Unfolding a Photoswitchable Azo-Foldamer Reveals a Non-Covalent Reaction Mechanism (pages 1440–1443)

      Sebastian Braun, Dr. Marcus Böckmann and Prof. Dr. Dominik Marx

      Version of Record online: 27 MAR 2012 | DOI: 10.1002/cphc.201101001

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      Simulations on photoswitching of an azobenzene-functionalized helical mPE foldamer (see picture) reveal several distinct non-covalent reaction channels. It is expected that distinct products can be selectively (de)stabilized by attaching suitable side chains to the backbone. The methodology presented could be applied to study photoinduced manipulation of AB-functionalized proteins.

    8. Intracellular Conformations of Human Telomeric Quadruplexes Studied by Electron Paramagnetic Resonance Spectroscopy (pages 1444–1447)

      Mykhailo Azarkh, Vijay Singh, Oliver Okle, Prof. Dr. Daniel R. Dietrich, Prof. Dr. Jörg S. Hartig and Dr. Malte Drescher

      Version of Record online: 6 MAR 2012 | DOI: 10.1002/cphc.201100980

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      In-cell DEER (in-cell double electron electron resonance) is applied to investigate quadruplex formation of the human telomeric repeat d[AGGG(TTAGGG)3]. The initially unfolded DNA sequence forms a mixture of different quadruplex topologies upon injection into living cells. In addition, time-dependent distance measurements are carried out to monitor quadruplex folding.

  9. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireviews
    8. Correspondence
    9. Communications
    10. Articles
    11. Preview
    1. Theoretical Investigation on SERS of Pyridine Adsorbed on Cn Clusters Induced by Charge Transfer: A Hint that SERS Could be Applied on Many Materials (pages 1449–1453)

      Dr. Xiangkai Kong, Prof. Qianwang Chen, Dr. Ran Li, Dr. Kai Cheng, Dr. Nan Yan, Dr. Jian Chen and Dr. Yumei Zhou

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/cphc.201200058

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      The SERS spectra of pyridine–Cn (n=1–6) complexes (see picture for n=6) are investigated theoretically. The obtained enhancement factors in the pre-resonance Raman spectrum calculations are attributed to charge-transfer transitions from the carbon clusters to pyridine, where a good match of band structures between substrates and probe molecules is essential.

    2. Stacking of Self-Assembled Surface Micelles in Ultrathin Films (pages 1454–1462)

      Dr. Caroline de Gracia Lux, Dr. Jean-Louis Gallani, Dr. Gilles Waton and Dr. Marie Pierre Krafft

      Version of Record online: 16 MAR 2012 | DOI: 10.1002/cphc.201101030

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      Making a stack: Gemini tetrablocks, (CnF2 n+1CH2)(Cm−2H2 m−3)CH–CH(CnF2 n+1CH2)(Cm−2H2 m−3) [di(FnHm)], with two Fn chains and two Hm chains, provide two superposed layers of discrete micelles, which is the first example of thin films made of stacked discrete self-assembled nano-objects (see AFM image).

    3. Covalent Functionalization of Strained Graphene (pages 1463–1469)

      Prof. Dr. Danil W. Boukhvalov and Prof. Dr. Young-Woo Son

      Version of Record online: 13 MAR 2012 | DOI: 10.1002/cphc.201100847

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      First-principles studies of the functionalization of strained graphene demonstrate an enhancement of the chemical activity for all types of strain. The functionalization of compressed graphene leads to huge spontaneous buckling and to a more stable magnetic configuration. Different types of strain also allow the formation of different oxygen patterns on graphene.

    4. Interplay between H-Bonding and Alkyl-Chain Ordering in Self-Assembly of Monodendritic L-Alanine Derivatives (pages 1470–1478)

      Dr. Denis V. Anokhin , Dr. Jānis Lejnieks, Dr. Ahmed Mourran, Dr. Xiaomin Zhu, Dr. Helmut Keul, Prof. Martin Möller, Dr. Oleg Konovalov, Dr. Natalia Erina and Dr. Dimitri A. Ivanov

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/cphc.201100739

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      Structural evolution of monodendrons based on L-alanine on heating is investigated by grazing-incidence X-ray diffraction and scanning force microscopy, which revealed the effect of alkyloxy chain length on the formation of different 2D and 3D phases in thin films and monolayers (see picture).

    5. Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template (pages 1479–1485)

      Dr. Hai-Bei Li, Dr. Alister J. Page, Prof. Dr. Stephan Irle and Prof. Dr. Keiji Morokuma

      Version of Record online: 5 MAR 2012 | DOI: 10.1002/cphc.201200055

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      Exquisite control: A self-assembled, C2H-radical-mediated low-temperature SWCNT formation mechanism starting from an organic [6]CPP template is proposed based on nonequilibrium QM/MD simulations (see picture). This bottom-up organic approach may potentially yield chirality- and diameter-controlled SWCNT growth.

    6. Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer–Tropsch Synthesis (pages 1486–1494)

      Dr. Igor Ying Zhang and Prof. Dr. Xin Xu

      Version of Record online: 13 MAR 2012 | DOI: 10.1002/cphc.201100909

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      Combination of errors: A set of gas-phase reactions relevant to the Fischer–Tropsch synthesis has been constructed as a case study to relate gas-phase reactions and the corresponding surface reactions through the Born–Haber cycle (see picture). Calculations were performed with different functionals to assess their suitability.

    7. Intracrystalline Diffusion in Mesoporous Zeolites (pages 1495–1499)

      Dirk Mehlhorn, Dr. Rustem Valiullin, Prof. Dr. Jörg Kärger, Kanghee Cho and Prof. Dr. Ryong Ryoo

      Version of Record online: 2 MAR 2012 | DOI: 10.1002/cphc.201200048

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      Extra-large crystallites of zeolite LTA with intentionally added mesoporosity (see picture) are used to study enhanced guest diffusion in hierarchical nanoporous materials by the pulsed field gradient NMR technique. The presence of mesopores leads to a dramatic enhancement of the intracrystalline diffusivities.

    8. From Single Molecule to Crystal: Mapping Out the Conformations of Tartaric Acids and Their Derivatives (pages 1500–1506)

      Dr. Agnieszka Janiak, Prof. Dr. Urszula Rychlewska, Dr. Marcin Kwit, Urszula Stępień, Dr. Krystyna Gawrońska and Prof. Dr. Jacek Gawroński

      Version of Record online: 13 MAR 2012 | DOI: 10.1002/cphc.201200033

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      H-bonds matter: Tartaric acids and their derivatives crystallize with molecular structures significantly different from those of isolated molecules (see picture). Hydrogen bonding is primarily responsible for the behavior of these highly polar, chiral molecules.

    9. Primary Fragmentation Pathways of Gas Phase [M(Uracil−H)(Uracil)]+ Complexes (M=Zn, Cu, Ni, Co, Fe, Mn, Cd, Pd , Mg, Ca, Sr, Ba, and Pb): Loss of Uracil versus HNCO (pages 1507–1513)

      Dr. Osama Y. Ali, Nicholas M. Randell and Prof. Dr. Travis D. Fridgen

      Version of Record online: 23 MAR 2012 | DOI: 10.1002/cphc.201200015

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      Uracil binding energies of complexes [M(Uracil−H)(Uracil)]+ (M=Zn, Cu, Ni, Co, Fe, Mn, Cd, Pd, Mg, Ca, Sr, Ba, or Pb), which are studied by mass spectrometry and DFT, correlate with metal-ion size (see picture). The primary decomposition pathway is loss of HNCO, except for the largest cations (M=Ca, Sr, Ba, or Pb), for which the more weakly bound uracil ligand is lost.

    10. The Influence of Defects on Mo-Doped TiO2 by First-Principles Studies (pages 1514–1521)

      Xiaohui Yu, Tingjun Hou, Xuhui Sun and Youyong Li

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/cphc.201101012

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      Molybdenum doping of TiO2 leads to an enhanced absorption coefficient across the visible range (shown for rutile in the picture) according to a DFT study on the electronic and optical properties of Mo-doped TiO2 with defects, which also showed that the bandgap decreases continuously with increasing Mo doping level for both anatase and rutile phases.

    11. Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides (pages 1522–1534)

      Chen Han and Jianping Wang

      Version of Record online: 23 MAR 2012 | DOI: 10.1002/cphc.201100995

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      Small exchange, big effect: The conformations of two synthesized Pra-containing tripeptides, Ac-Pra-Pra-NH2 (PPTP) and Ac-Pra-Ala-NH2 (PATP) (see picture), are examined by infrared (IR) spectroscopy in combination with molecular dynamics simulations and quantum chemical computations. IR spectra simulated in the amide-I region, reasonably reproduce the experimental IR spectra and their temperature dependence.

    12. Property–Performance Control of Multidimensional, Hierarchical, Single-Crystalline ZnO Nanoarchitectures (pages 1535–1541)

      Dr. Qijin Cheng  and Prof. Kostya (Ken) Ostrikov 

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/cphc.201100992

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      Diverse morphologies of multidimensional, hierarchical, single-crystalline ZnO nanoarchitectures are obtained by using a simple thermal evaporation and vapour-phase transport deposition technique (see picture). Nucleation and growth of these ZnO nanostructures are governed by the vapour–solid mechanism, as opposed to the commonly reported vapour–liquid–solid mechanism.

    13. Probing the Electronic Structure and Photoactivation Process of Nitrogen-Doped TiO2 Using DRS, PL, and EPR (pages 1542–1550)

      Dr. Zizhong Zhang, Jinlin Long, Xiuqiang Xie, Huan Lin, Yangen Zhou, Rusheng Yuan, Wenxin Dai, Zhengxin Ding, Prof. Xuxu Wang and Prof. Xianzhi Fu

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/cphc.201100991

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      Seeing the light: Nitrogen species in N-doped TiO2 act as photoactive centers for photogenerated electron transfer to adjacent defect sites. Their energy level is localized above the valence band of TiO2 corresponding to the main absorption band at 410 nm of N-doped TiO2 (see picture; Ns.=paramagnetic nitrogen species, Vo.=oxygen vacancy with one electron).

    14. Band-Edge Electronic Structure of β-In2S3: The Role of s or p Orbitals of Atoms at Different Lattice Positions (pages 1551–1556)

      Dr. Zongyan Zhao, Yuechan Cao, Juan Yi, Xijia He, Chenshuo Ma and Prof. Dr. Jianbei Qiu

      Version of Record online: 14 MAR 2012 | DOI: 10.1002/cphc.201100968

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      Role of s or p orbitals: Based on density functional theory calculations, the role of the s or p orbitals of atoms at different lattice positions is expounded. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3-5s and S2-3p states are crucial for the composition of the band-edge electronic structure (see picture), leading to special optical properties and excellent optoelectronic performances.

    15. Local Structure of ZnO Micro Flowers and Nanoparticles Obtained by Micro-Segmented Flow Synthesis (pages 1557–1561)

      Shuning Li, Dr. Amitava Roy, Dr. Henning Lichtenberg, Gregory Merchan, Dr. Challa S. S. R. Kumar and Prof. Dr. J. Michael Köhler

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/cphc.201100960

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      Flower flow: ZnO micro flowers (see picture) and nanoparticles are synthesized using the micro-segmented flow technique. They are investigated by extended X-ray absorption fine structure spectroscopy in order to understand the local atomic structure.

    16. Mass Transport at Microband Electrodes: Transient, Quasi-Steady-State, and Convective Regimes (pages 1562–1568)

      Dr. Christian Amatore, Cécile Pebay, Dr. Catherine Sella and Dr. Laurent Thouin

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/cphc.201100942

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      Steady-state or quasi-steady-state? Under the influence of natural convection, a steady-state regime may be achieved at microband electrodes in chronoamperometry and cyclic voltammetry (see picture), in opposition to the quasi-steady-state regime expected for diffusion-only mass transport.

    17. Single-Walled Carbon Nanotubes as Scaffolds to Concentrate DNA for the Study of DNA–Protein Interactions (pages 1569–1575)

      Dr. Zunfeng Liu, Dr. Federica Galli, Dr. Willem-Jan Waterreus, Dr. Elisabeth Meulenbroek, Dr. Roman I. Koning, Dr. Gerda E. M. Lamers, Dr. René C. L. Olsthoorn, Prof. Navraj Pannu, Prof. Tjerk. H. Oosterkamp, Prof. Abraham J. Koster, Dr. Remus T. Dame and Prof. Jan Pieter Abrahams

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/cphc.201100896

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      DNA muster: Streptavidin-coated single-walled carbon nanotubes were used as a scaffold to concentrate DNA. The self-assembling behavior of DNA at high concentrations (see picture) and the counteracting behavior of nucleoroid protein to the DNA aggregates were observed on mica surfaces.

    18. Isolated β-Turn Model Systems Investigated by Combined IR/UV Spectroscopy (pages 1576–1582)

      Dr. Kirsten Schwing, Dr. Holger Fricke, Dr. Kristina Bartl, Dr. Jolanta Polkowska, Prof. Dr. Thomas Schrader and Prof. Dr. Markus Gerhards

      Version of Record online: 23 MAR 2012 | DOI: 10.1002/cphc.201100805

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      Taking shape: Structural assignments are made for two isolated tripeptide model systems by the application of molecular beam experiments and combined IR/UV spectroscopy in combination with DFT calculations (see picture). For each of the peptides a β-turn conformer is formed without the influence of an additional environment and independently from the chosen protecting group.

    19. The Surface Chemistry of Water on Fe(100): A Density Functional Theory Study (pages 1583–1590)

      Dr. Ashriti Govender, Dr. Daniel Curulla Ferré and Prof. Dr. J. W. Niemantsverdriet

      Version of Record online: 1 FEB 2012 | DOI: 10.1002/cphc.201100732

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      Holding water: In the formation of water by hydrogenation of atomic oxygen, the oxygen preferentially adsorbs at the four-fold hollow site, the hydroxyl group prefers the bridge site in a tilted configuration, and water is most stable when adsorbed at the top site with the two O[BOND]H bonds parallel to the Fe surface (see picture). Adsorption energies, optimised structures and vibrational frequencies of O, OH and H2O for several adsorption modes are presented.

    20. A Density Functional Theory Study on the Effect of Zero-Point Energy Corrections on the Methanation Profile on Fe(100) (pages 1591–1596)

      Dr. Ashriti Govender , Dr. Daniel Curulla Ferré and Prof. Dr. J. W. (Hans) Niemantsverdriet

      Version of Record online: 14 MAR 2012 | DOI: 10.1002/cphc.201100733

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      Hydrogenation of atomic carbon to methane on the Fe(100) surface is studied by density functional calculations, and the effect of including zero-point energy (ZPE) corrections on the adsorption energies and overall energy profile is assessed. The picture shows the potential-energy surface for methanation on Fe(100) without (blue) and with (red) ZPE corrections.

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    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireviews
    8. Correspondence
    9. Communications
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      Preview: ChemPhysChem 7/2012 (page 1599)

      Version of Record online: 16 APR 2012 | DOI: 10.1002/cphc.201290028

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