ChemPhysChem

Cover image for Vol. 16 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

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. Uniform Reduction of Scalar Coupling by Real-Time Homonuclear J-Downscaled NMR

      Simon Glanzer and Prof. Dr. Klaus Zangger

      Article first published online: 25 AUG 2015 | DOI: 10.1002/cphc.201500640

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      Clear and simple: Real-time homonuclear J-downscaling results in better resolved proton NMR spectra, while coupling constants and multiplet patterns can still be obtained.

    2. A DFT Study of Tungsten–Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site

      Dr. Thana Maihom, Prof. Dr. Michael Probst and Prof. Dr. Jumras Limtrakul

      Article first published online: 25 AUG 2015 | DOI: 10.1002/cphc.201500427

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      Let’s get active: The formation of a metathesis active site on W/ZSM-5 zeolite is studied by using density functional calculations with the M06-L functional. It is shown that the reaction of the W–methylidene metathesis active site is both kinetically and thermodynamically favored to occur on the WVI active site of the zeolite.

    3. Effect of Substituents in Catechol Dye Sensitizers on Photovoltaic Performance of Type II Dye-Sensitized Solar Cells

      Dr. Yousuke Ooyama, Masahiro Kanda, Koji Uenaka and Prof. Dr. Joji Ohshita

      Article first published online: 20 AUG 2015 | DOI: 10.1002/cphc.201500419

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      Cat got your sun? The dye-to-TiO2 charge-transfer characteristics of catechol (Cat) dyes with various substituents and their photovoltaic performance in type II dye-sensitized solar cells are investigated.

    4. Bournonite PbCuSbS3: Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

      Dr. Yongkwan Dong, Artem R. Khabibullin, Kaya Wei, Dr. James R. Salvador, Prof. George S. Nolas and Prof. Lilia M. Woods

      Article first published online: 20 AUG 2015 | DOI: 10.1002/cphc.201500476

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      How low can you go? Stereochemically active lone-pair s2 electrons play an important role in limiting phonon transport in chalcogenides, such as bournonite and stibnite. The measured low thermal conductivity is explained in terms of anharmonic processes, due to electrostatic repulsive interactions between neighboring s2 electronic clouds within a distorted coordination environment.

    5. Inception of Acetic Acid/Water Cluster Growth in Molecular Beams

      Dr. Attila Bende, Dr. Giuseppe Perretta, Dr. Paolo Sementa and Dr. Tonia M. Di Palma

      Article first published online: 20 AUG 2015 | DOI: 10.1002/cphc.201500479

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      How does your cluster grow? The aggregation of small carboxylic acids and water in the gas phase has been probed in molecular beam experiments on acetic acid. Even at low concentration, the acid favors the formation of large aggregates (see figure). The energetic stability of small acid–water clusters and thermodynamically favored reactions are responsible for this remarkable feature.

  2. Communications

    1. Experimental Signature of Microheterogeneity in Ionic Liquid–H2O Systems and Their Perturbation by Adding Li+ Salts: A Pulsed Gradient Spin-Echo NMR Approach

      Raju Nanda, Dr.  P. R. Rajamohanan and Dr. Anil Kumar

      Article first published online: 20 AUG 2015 | DOI: 10.1002/cphc.201500503

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      Signed and sealed: The interesting perturbation of microheterogeneous ionic liquid–H2O systems upon addition of Li+ salts is studied by using a pulsed gradient spin-echo NMR technique. Li+ salts (LiCl and LiClO4) are selected because they are used in various electrochemical devices in combination with ionic liquids and have a noteworthy effect on both the structure of water and hydrophobic bonding.

  3. Articles

    1. Multi-frequency (S, X, Q and W-band) EPR and ENDOR Study of Vanadium(IV) Incorporation in the Aluminium Metal–Organic Framework MIL-53

      Irena Nevjestić, Hannes Depauw, Dr. Karen Leus, Dr. Vidmantas Kalendra, Dr. Ignacio Caretti, Prof. Gunnar Jeschke, Prof. Sabine Van Doorslaer, Prof. Freddy Callens, Prof. Pascal Van Der Voort and Dr. Henk Vrielinck

      Article first published online: 20 AUG 2015 | DOI: 10.1002/cphc.201500522

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      Vanadium, where are you now? Doping the highly stable metal–organic framework (MOF) MIL-53(Al) with vanadium ions provides an interesting system to study the breathing behavior of MOFs. Electron paramagnetic resonance and electron–nuclear double resonance spectroscopy are used to verify the incorporation of vanadium ions in the as-synthesized MIL-53 framework (see picture).

    2. How CO2 Interacts with Carboxylic Acids: A Rotational Study of Formic Acid–CO2

      Dr. Annalisa Vigorito, Dr. Qian Gou, Dr. Camilla Calabrese, Prof. Sonia Melandri, Dr. Assimo Maris and Prof. Walther Caminati

      Article first published online: 20 AUG 2015 | DOI: 10.1002/cphc.201500531

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      Never let me go: Formic acid clamps CO2 through a dominating H⋅⋅⋅O hydrogen bond and a secondary C⋅⋅⋅O link, forming a planar and quite rigid molecular complex. The calculated binding energy is D0=13 kJ mol−1.

    3. Correlating the Morphological Properties and Structural Organization of Monodisperse Spherical Silica Nanoparticles Grown on a Commercial Silica Surface

      Yolice P. Moreno, Dr. Mateus B. Cardoso, Dr. Edwin A. Moncada and Dr. João H. Z. dos Santos

      Article first published online: 19 AUG 2015 | DOI: 10.1002/cphc.201500216

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      Mix and match: The growth and self-assembly of synthesized monodisperse silica nanospheres results in a hierarchical structure with surface heterogeneity between nano- and microsized synthesized silica particles. The effect of the concentration of tetraethoxysilane on the hierarchical and morphological structure is studied. Systems that combine nano- and microscale properties are studied by small-angle X-ray scattering.

    4. Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids

      Dr. Martin Brehm, Henry Weber, Martin Thomas, Dr. Oldamur Hollóczki and Prof. Dr. Barbara Kirchner

      Article first published online: 19 AUG 2015 | DOI: 10.1002/cphc.201500471

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      Master of your domain: Our direct and simple domain analysis based on radical Voronoi tessellation allows the nanostructure of liquids to be analyzed. In ionic liquids, many nonpolar domains can form depending on the size of the side chain and the nature of the anion, whereas the polar part always only exists in one domain.

    5. The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models

      Arun Kumar Somavarapu and Prof. Kasper P. Kepp

      Article first published online: 19 AUG 2015 | DOI: 10.1002/cphc.201500415

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      The quest for the structure of β-amyloid: Commonly used force fields produce major differences in structural ensembles for the disordered β-amyloid. The ensembles of Amber99sb-ILDN and Charmm22* best explain experimental NMR and circular dichroism data, providing a model of the true β-amyloid ensemble that is relevant for treating Alzheimer’s disease.

    6. The Transition States for CO2 Capture by Substituted Ethanolamines

      Dr. Satesh Gangarapu, Dr. Antonius T. M. Marcelis, Dr. Yahia A. Alhamed and Prof. Dr. Han Zuilhof

      Article first published online: 18 AUG 2015 | DOI: 10.1002/cphc.201500511

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      Catch me while you can: Quantum chemical studies are used to understand the electronic and steric effects on the mechanisms of the reaction of substituted ethanolamines with CO2. Carbamate formation is more favorable than bicarbonate formation for monoethanolamine (MEA), but substitution by an N-methyl or N-ethyl group on MEA leads to a lower activation barrier for both carbamate and bicarbonate formation. Therefore these compounds have significant potential as industrial CO2 capturing solvents.

  4. Communications

    1. Multicomponent Molecular Orbital–Climbing Image–Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

      Dr. Taro Udagawa, Dr. Kimichi Suzuki and Prof. Masanori Tachikawa

      Article first published online: 18 AUG 2015 | DOI: 10.1002/cphc.201500498

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      The nucleus matters: To analyze chemical reactions with consideration of the nuclear quantum nature of the protons and deuterons, a combined multicomponent molecular orbital and climbing image-nudged elastic band method is proposed. This composite method is applied to the analysis of the H/D isotope effect on hydrogen transfer reactions, and reveals that geometrical relaxation due to the direct inclusion of nuclear quantum effects is important to theoretically represent the H/D kinetic isotope effect.

  5. Articles

    1. Tuning of the Electronic Properties of Armchair Graphene Nanoribbons through Functionalization: Theoretical Study of 1Δg O2 Border Addition

      Dr. Giovanni Ghigo, Dr. Andrea Maranzana and Prof. Glauco Tonachini

      Article first published online: 17 AUG 2015 | DOI: 10.1002/cphc.201500459

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      On the border: We propose a modification of the electronic properties of armchair graphene nanoribbons through oxidation under mild conditions. Calculations show that the new material should present LUMO energies lowered by 0.3–0.5 eV with respect to the original material.

    2. Effect of Erbium on the Photocatalytic Activity of TiO2/Ag Nanocomposites under Visible Light Irradiation

      Natarajan Prakash, Rajan Karthikeyan, Dr. Dheivasigamani Thangaraju, Dr. Mani Navaneethan, Dr. Mukannan Arivanandhan, Tadanobu Koyama and Prof. Yasuhiro Hayakawa

      Article first published online: 14 AUG 2015 | DOI: 10.1002/cphc.201500492

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      Erbium doping: Erbium co-doped TiO2/Ag catalysts were synthesized by using a simple, one-step solvothermal method and characterized. Enhanced photocatalytic activity was observed with Er co-doped TiO2/Ag nanocomposites for Rhodamine B degradation under visible light irradiation (see figure).

    3. Theoretical Study of α-V2O5-Based Double-Wall Nanotubes

      Dr. Vitaly V. Porsev, Dr. Andrei V. Bandura and Prof. Robert A. Evarestov

      Article first published online: 13 AUG 2015 | DOI: 10.1002/cphc.201500354

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      Between barriers: Results of a DFT investigation of α-V2O5 double-wall nanotubes (DWNTs) is presented. Geometry optimization of DWNTs results in the formation of two types of local regions: the first is close to that of bulk α-V2O5 and the second is a puckering region (see figure).

    4. Ag on Pt(111): Changes in Electronic and CO Adsorption Properties upon PtAg/Pt(111) Monolayer Surface Alloy Formation

      Dr. Thomas Diemant, Konstantin M. Schüttler and Prof. Dr. R. Jürgen Behm

      Article first published online: 13 AUG 2015 | DOI: 10.1002/cphc.201500528

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      Bimetallic surfaces: When going from a separated (Ag film/Pt) to intermixed (surface alloy) morphology, the electronic and chemical properties of AgPt surfaces change profoundly. Most prominently, isolated Pt sites (small ensembles surrounded by Ag layer) are formed, on which CO binds more strongly (see picture).

    5. Degenerate Effect on the Mobility of Holes in Graphane: A Study Based on Density Functional Theory Coupled with Deformation Potential Theory

      Dr. Tie-Yu Lü, Prof. Jin-Cheng Zheng and Dr. Yufeng Zhang

      Article first published online: 13 AUG 2015 | DOI: 10.1002/cphc.201500491

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      Mobile holes: A new deformation potential method is proposed to calculate the heavy- and light-hole mobilities of graphane. This method provides more appropriate values that the traditional deformation potential method and can, therefore, be applied to other 2D materials with degenerate bands.

    6. Molecular Simulations of Fatty-Acid Methyl Esters and Representative Biodiesel Mixtures

      Vivek S. Bharadwaj, Nathaniel M. Eagan, Nicholas M. Wang, Prof. Matthew W. Liberatore and Prof. C. Mark Maupin

      Article first published online: 13 AUG 2015 | DOI: 10.1002/cphc.201500453

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      FAME and fortune: The parameterization and validation of a charge-modified generalized amber force field (GAFF) for eight common fatty-acid methyl esters (FAMEs) and two representative biodiesel mixtures are presented. In the simulation box of biodiesel derived from rapeseed oil (see picture), the various FAMEs generated during the transesterification reaction are depicted by different colors.

    7. Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers

      Dr. Yunwei Sun, Dr. Stephen J. Harley and Dr. Elizabeth A. Glascoe

      Article first published online: 13 AUG 2015 | DOI: 10.1002/cphc.201500372

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      Determining the uncertainty: A high-fidelity model of kinetic and equilibrium sorption and diffusion is described. The gas-diffusion model is coupled with a triple-sorption mechanism: Henry’s law absorption (see figure), Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures.

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