ChemPhysChem

Cover image for Vol. 18 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: 3.075

ISI Journal Citation Reports © Ranking: 2016: 8/35 (Physics Atomic Molecular & Chemical); 54/145 (Chemistry Physical)

Online ISSN: 1439-7641

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

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  1. Articles

    1. Using Voltammetry to Measure the Relative Hydrogen-Bonding Strengths of Pyridine and Its Derivatives in Acetonitrile

      Dr. Malcolm E. Tessensohn, Yu Rong Koh, Sihao Lim, Prof. Dr. Hajime Hirao and Prof. Dr. Richard D. Webster

      Version of Record online: 28 JUN 2017 | DOI: 10.1002/cphc.201700560

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      A show of strength! A quick and reliable method for measuring the hydrogen acceptor ability of pyridine compounds in acetonitrile was developed from the voltammetric response of a phenylenediamine.

    2. Evaluating Solvent Effects at the Aqueous/Pt(111) Interface

      Satish Kumar Iyemperumal and Assoc. Prof. N. Aaron Deskins

      Version of Record online: 27 JUN 2017 | DOI: 10.1002/cphc.201700162

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      Solvating the surface: Implicit solvation models within the DFT framework can be used to describe liquid–metal interfaces (see figure) in a computationally cheap manner. Solvation effects were found for many surface-chemistry processes, including adsorption and several catalytic reactions, and it was also determined which chemical descriptors may be important for predicting solvation effects.

  2. Cover Pictures

    1. You have free access to this content
      Promises and Challenges in Continuous Tracking Utilizing Amino Acids in Skin Secretions for Active Multi-Factor Biometric Authentication for Cybersecurity

      Juliana Agudelo, Prof. Vladimir Privman and Prof. Jan Halámek

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700671

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      The Back Cover picture visualizes the concept of biometric-based cybersecurity systems for active authentication by continuous tracking utilizing biochemical processing of metabolites present in skin secretions. More information can be found in the Concept by J. Halámek and co-workers (DOI:10.1002/cphc.201700044).

  3. Articles

    1. Reactivity of Copper(III)–Oxo Complexes in the Gas Phase

      Ghazaleh Yassaghi, Erik Andris and Prof. Jana Roithová

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700490

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      Make it with oxo: Electrospray ionization (ESI) of copper chlorate salts is an efficient way to generate a variety of [(L)CuO]+ complexes with monodentate or bidentate ligands (L). We show that the [(MeCN)CuO]+ complex can oxidize water. Further, we show that oxygen-transfer reactions are less influenced by the nature of the ligand than by hydrogen-transfer reactions.

  4. Cover Profile

    1. Unconventional Nonlinear Input–Output Response in a Luminescent Molecular Switch by Inner Filtering Effects

      Dr. Massimo Baroncini, Dr. Monica Semeraro and Prof. Dr. Alberto Credi

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700668

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      “Nonlinear input–output relations are at the basis of the regulation of biochemical processes in living organisms and are important for the development of digital logic circuits based on molecules. In this article we show that a linear change of a chemical input can be translated into an exponential change of a luminescence output in a simple fluorescent acid-base switch based on 8-methoxyquinoline…” This and more about the story behind the front cover can be found in the Full Paper at 10.1002/cphc.201700046.

  5. Cover Pictures

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      Consolidating Molecular Logic with New Solid-Bound YES and PASS 1 Gates and Their Combinations

      Dr. Bernadine O. F. McKinney, Brian Daly, Chaoyi Yao, Dr. Marc Schroeder and Prof. A. Prasanna de Silva

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700670

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      The Inside Cover picture illustrates how the worldwide growth of molecular logic is being consolidated by parallel integration of gates on solid particles to facilitate the molecular computational identification (MCID) of these micrometric objects. Picture courtesy of Ziwei Liu and Zeqing Chen. More information can be found in the Full Paper by A. P. de Silva and co-workers (DOI: 10.1002/cphc.201700120).

    2. You have free access to this content
      Unconventional Nonlinear Input–Output Response in a Luminescent Molecular Switch by Inner Filtering Effects

      Dr. Massimo Baroncini, Dr. Monica Semeraro and Prof. Dr. Alberto Credi

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700669

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      The Front Cover picture depicts a phenomenon known as inner filter effect, in which the light emitted in solution by 8-methoxyquinoline in its basic form is reabsorbed by the acid form of the same fluorophore. The combination of inner filtering with acid–base switching leads to a nonlinear input–output response. More information can be found in the Full Paper by A. Credi and co-workers (DOI: 10.1002/cphc.201700046).

  6. Minireviews

    1. Very Important Paper

      User Authorization at the Molecular Scale

      Omer Lustgarten, Dr. Leila Motiei and Dr. David Margulies

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700506

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      Protected by Molecules: Over the last decade, a wide range of molecular keypad locks that can authorize unique chemical and optical “passwords” have emerged. This minireview outlines important developments in this field and highlights several potential advantages of using molecular security devices, which complicate bypassing them by unauthorized users. The possibility of combining molecular password protection with molecular cryptography and steganography is also discussed.

  7. Articles

    1. Role of Dynamic Heterogeneities in Ionic Liquids: Insights from All-Atom and Coarse-Grained Molecular Dynamics Simulation Studies

      Dr. Tamisra Pal and Prof. Michael Vogel

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700504

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      Molecular dynamics simulations are performed for the model room-temperature ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) to compare the characteristic times of different dynamical modes, from vibration to diffusion, by using all-atom or coarse-grained models. This study shows the importance of dynamical heterogeneities at different levels of chemical resolution and over broad temperature ranges.

    2. On the Importance of Nonbonding Donor–Acceptor Interactions Involving PO2. Radicals: An ab Initio Study

      Dr. Antonio Bauzá and Prof. Antonio Frontera

      Version of Record online: 26 JUN 2017 | DOI: 10.1002/cphc.201700399

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      Nonbonding donor–acceptor interactions: The ability of the PO2. radical to establish noncovalent bonding interactions is studied theoretically (RI-MP2/aug-cc-pVQZ). In addition, natural bond orbital (NBO) and atoms-in-molecules (AIM) analyses as well as Mulliken spin density plots have been carried out to further characterize the interactions discussed.

  8. Communications

    1. Chirality Induction from a Chiral Guest to the Hydrogen-Bonding Network of Its Hexameric Resorcinarene Host Capsule

      Corina H. Pollok, Dr. Qi Zhang, Prof. Dr. Konrad Tiefenbacher and Dr. Christian Merten

      Version of Record online: 23 JUN 2017 | DOI: 10.1002/cphc.201700610

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      Inside out: Using a combined approach of chiroptical spectroscopy and DFT calculations, the authors show that a small chiral amine can induce a chiral conformation to a hexameric resorcin[4]arene capsule.

    2. Beyond the Hammett Effect: Using Strain to Alter the Landscape of Electrochemical Potentials

      Dr. Matthew D. Casselman, Corrine F. Elliott, Dr. Subrahmanyam Modekrutti, Peter L. Zhang, Dr. Sean R. Parkin, Prof. Dr. Chad Risko and Prof. Dr. Susan A. Odom

      Version of Record online: 21 JUN 2017 | DOI: 10.1002/cphc.201700607

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      Through the strategic placement of otherwise electron-donating methyl groups at the positions ortho to nitrogen, planarization of the phenothiazine radical cation is prevented, thus raising the oxidation potential of this compound (blue) compared to its para-substituted isomer (green) and parent compound (black).

  9. Articles

    1. You have full text access to this OnlineOpen article
      Thermophysical and Electrochemical Properties of Ethereal Functionalised Cyclic Alkylammonium-based Ionic Liquids as Potential Electrolytes for Electrochemical Applications

      Alex R. Neale, Sinead Murphy, Dr. Peter Goodrich, Prof. Christopher Hardacre and Dr. Johan Jacquemin

      Version of Record online: 21 JUN 2017 | DOI: 10.1002/cphc.201700246

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      Balancing stabilities and mobilities: Trends in physical and electrochemical characteristics of a variety of alkyl/ether-functionalised cyclic ammonium bis[(trifluoromethyl)sulfonyl]imide ionic liquids highlight balances and trade-offs between chemical structures and important electrolyte properties.

    2. Thermophysical Characterization of Ionic Liquids Based on the Perfluorobutanesulfonate Anion: Experimental and Soft-SAFT Modeling Results

      Dr. Ana B. Pereiro, Dr. Fèlix Llovell, Dr. João M. M. Araújo, Andreia S. S. Santos, Prof. Luís Paulo N. Rebelo, Dr. Manuel M. Piñeiro and Prof. Lourdes F. Vega

      Version of Record online: 21 JUN 2017 | DOI: 10.1002/cphc.201700327

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      Predictable properties: Given the high number of possible anion/cation combinations of fluorinated ionic liquids (FILs), a theoretical tool able to describe the thermophysical properties of these compounds in a systematic, rapid, and accurate manner is highly desirable. Thus, a combined experimental–theoretical methodology based on the soft-SAFT molecular model has been used to obtain the phase, interface, and transport properties of the [CnC1Im][C4F9SO3] family of FILs and to predict the surface tension minimum.

  10. Minireviews

    1. Chemical Communication between Molecules

      Dr. Patricia Remón and Dr. Uwe Pischel

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700387

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      Talk to me: This Minireview highlights recently reported concepts and chemical examples in the context of chemical communication. Emphasis is given to systems that can be addressed by light. However, chemically induced communication cascades are covered as well.

  11. Communications

    1. Formation of BiFeO3 from a Binary Oxide Superlattice Grown by Atomic Layer Deposition

      Aleksandr V. Plokhikh, Dr. Matthias Falmbigl, Dr. Iryna S. Golovina, Dr. Andrew R. Akbashev, Igor A. Karateev, Dr. Mikhail Y. Presnyakov, Prof. Alexander L. Vasiliev and Prof. Jonathan E. Spanier

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700407

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      Nanoscale diffusion couple: The formation of the perovskite phase BiFeO3 from an atomic-layer-deposition-grown superlattice of binary Bi- and Fe-oxide is investigated. Complementary in situ methods combined with transmission electron microscopy reveal a complex formation mechanism involving cation diffusion and selective crystallization from the Bi2O3 layers.

  12. Articles

    1. Measuring and Modeling Highly Accurate 15N Chemical Shift Tensors in a Peptide.

      Dr. Sarah E. Soss, Dr. Peter F. Flynn, Dr. Robbie J. Iuliucci, Robert P. Young, Dr. Leonard J. Mueller, Dr. Joshua Hartman, Dr. Gregory J. O. Beran and Dr. James K. Harper

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700357

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      Accuracy assessment: NMR studies measuring chemical shift tensors are increasingly important for assigning structure to challenging solids. Here the accuracy of 15N tensors from FIREMAT is assessed by comparing to benchmark single crystal NMR values from a dipeptide. The accuracy of computed tensors from four lattice-including DFT methods is also demonstrated.

    2. Benzhydryl Ethers of Tartaric Acid Derivatives: Stereochemical Response of a Dynamically Chiral Propeller

      Dr. Jakub Grajewski, Tomasz Mądry, Prof. Marcin Kwit, Dr. Beata Warżajtis, Prof. Urszula Rychlewska and Prof. Jacek Gawroński

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700332

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      Chiral propeller as a sensor: Factors affecting the helicity of benzhydryl groups of tartaric acid derivatives are investigated in solution, in the solid state and by DFT studies. Evidence for unusual solvent-dependent conformations of O,O′-dibenzhydrylated secondary tartaramides is presented.

    3. Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations

      Dr. Estefania Rossich Molina, Dr. Ane Eizaguirre, Violette Haldys, Dr. Dominique Urban, Dr. Gilles Doisneau, Dr. Yann Bourdreux, Prof. Jean-Marie Beau, Dr. Jean-Yves Salpin and Dr. Riccardo Spezia

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700202

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      Breaking up sugar: By coupling tandem mass spectrometry experiments with chemical dynamics simulations, it is possible to understand the mechanisms of the primary and secondary fragmentation of disaccharides.

    4. Modulating the Kinetics of Nanoparticle Adsorption for Simple and High-Yield Fabrication of Plasmonic Heterostructures as SERS Substrates

      Sami Pekdemir, Sema Karabel, N. Burak Kiremitler, Dr. Xiaoying Liu, Prof. Paul F. Nealey and Prof. M. Serdar Onses

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700368

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      Golden brush: The adsorption kinetics of citrate-stabilized gold nanoparticles on poly(ethylene glycol) brushes is found to have a profound impact on the assembly and SERS properties of the heterostructures that consist of particles of different sizes placed in close-proximity. The insights gained on the adsorption of gold nanoparticles enable low-cost fabrication of SERS substrates with nanomolar sensitivity and offer great promise for surface assembly of colloidal NPs for a broad range of applications.

    5. NMR Study of the Reductive Decomposition of [BMIm][NTf2] at Gold Electrodes and Indirect Electrochemical Conversion of CO2

      Roman Michez, Prof. Thomas Doneux, Prof. Claudine Buess-Herman and Prof. Michel Luhmer

      Version of Record online: 20 JUN 2017 | DOI: 10.1002/cphc.201700421

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      Controlled-potential electrolyses are performed at Au electrodes in [BMIm][NTf2] under nitrogen-saturated conditions. After electrolyses, the formation of carbene, hydrogenated monomers, and neutral dimers are highlighted by NMR spectroscopy. It is found that CO2 is indirectly converted by these electro-generated products to form imidazolium-2-carboxylate.

  13. Communications

    1. You have full text access to this OnlineOpen article
      The Effect of Temperature on Selectivity in the Oscillatory Mode of the Phenylacetylene Oxidative Carbonylation Reaction

      Dr. Julie Parker and Dr. Katarina Novakovic

      Version of Record online: 19 JUN 2017 | DOI: 10.1002/cphc.201700359

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      Temperature effects: Under mild conditions (0–40 °C, 1 atm) and in oscillatory pH mode, the selectivity of products formed in the phenylacetylene oxidative carbonylation reaction changes with temperature. By conducting experiments in a reaction calorimeter, oscillations in pH are related to pulsatile heat released by the reaction. A section of a single pH oscillation linked with each heat pulse is identified and a plausible reaction pathway is given.

  14. Articles

    1. Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels–Alder Reactions within ExBox+4 and CB[7]

      Debdutta Chakraborty, Ranjita Das and Prof. Pratim Kumar Chattaraj

      Version of Record online: 19 JUN 2017 | DOI: 10.1002/cphc.201700308

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      Forced to react: The cycloaddition reaction of 1,3-butadiene and ethylene becomes thermodynamically and kinetically more favorable inside cucurbit[7]uril as compared with that inside ExBox+4 as well as in the unconfined state.

    2. The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N-Methyl-2,4-thiazolidinedione with N-Methylisatin from QM/MM Monte Carlo Simulations

      Jianming Zhao, Fen He, Fan Zhang, Dr. Xin Yang, Zhiyue Tian and Prof. Ying Xue

      Version of Record online: 19 JUN 2017 | DOI: 10.1002/cphc.201700423

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      How does your aldol go? Mixed quantum mechanics and molecular mechanics (QM/MM) Monte Carlo simulations with free energy perturbation theory are performed to investigate the effects of solvents on the uncatalyzed aldol reaction of N-methyl-2,4-thiazolidinedione with N-methylisatin “on-water” and in DMSO (see figure). Rate acceleration on-water is attributed to enhanced hydrogen-bond interactions between water molecules and the reaction system as the reaction proceeds.

    3. Influence of Divalent Counterions on the Dynamics in DNA as Probed by Using a Minor-Groove Binder

      Sneha Paul, Tasnim Ahmed and Prof. Anunay Samanta

      Version of Record online: 14 JUN 2017 | DOI: 10.1002/cphc.201700251

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      DNA dynamics in the presence of divalent (Mg2+ and Ca2+) and monovalent (Na+) ions is determined from the time-resolved Stokes shifts of 4′,6-diamidino-2-phenylindole (a minor-groove binder) over subpicosecond-to-nanosecond timescales. Similar dynamics in the presence of higher-valence ions and monovalent ions is observed, and is explained by the strong hydration shell that screens the electric field and the preferential binding sites of these divalent ions.

    4. Single-Molecule and Ensemble Diffusivities in Individual Nanopores with Spatially Dependent Mobility

      Julia Rybka, Prof. Dr. Jörg Kärger and Prof. Dr. Ulrich Tallarek

      Version of Record online: 14 JUN 2017 | DOI: 10.1002/cphc.201700231

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      Test of ergodicity for pore diffusion: Ergodicity is proven for single-molecule and ensemble diffusivities of solvent and solute molecules in a silica nanopore with a hydrophobic surface modification. Molecular dynamics simulations allow quantification of the effects of spatially dependent mobility near the surface (which stems from the microheterogeneity induced by the nonpolar bonded phase) on the effective pore-diffusion coefficient (Dpore).

    5. Computational Insights into the CH3Cl+OH Chemical Reaction Dynamics at the Air–Water Interface

      Dr. Marilia T. C. Martins-Costa, Dr. Josep M. Anglada and Dr. Manuel F. Ruiz-López

      Version of Record online: 14 JUN 2017 | DOI: 10.1002/cphc.201700437

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      Unknown waters: Quantum/classical molecular dynamics simulations combined with high-level ab initio calculations have been carried out to study the H-abstraction from methyl chloride by the OH radical in gas phase and at the air–water interface. The reaction dynamics and time scales are discussed.

    6. Slicing Diamond for More sp3 Group 14 Allotropes Ranging from Direct Bandgaps to Poor Metals

      Laura-Alice Jantke, Prof. Dr. Antti J. Karttunen and Prof. Dr. Thomas F. Fässler

      Version of Record online: 13 JUN 2017 | DOI: 10.1002/cphc.201700290

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      Chemi-inspired networks: Tetrahedral frameworks, adapted from known binary and ternary intermetallic compounds, serve as the basis for novel tetrel allotropes. An easy but effective construction kit shows that they also derive from the simple cubic diamond structure.

  15. Communications

    1. Toward Hyperpolarized 19F Molecular Imaging via Reversible Exchange with Parahydrogen

      Prof. Roman V. Shchepin, Prof. Boyd M. Goodson, Prof. Thomas Theis, Prof. Warren S. Warren and Prof. Eduard Y. Chekmenev

      Version of Record online: 13 JUN 2017 | DOI: 10.1002/cphc.201700594

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      NMR signals of 3-fluoropyridine are enhanced by ≈100-fold, corresponding to 0.3 % nuclear spin polarization (at 9.4 T), using 50 % parahydrogen. While future optimization efforts can further increase the efficiency of 19F hyperpolarization (i.e. in excess of 20 % using the presented approach), the authors demonstrate the potential of this technology on pioneering examples of high-resolution hyperpolarized 19F imaging and hyperpolarized 19F pH sensing.

  16. Articles

    1. Modulation of Wetting Gradients by Tuning the Interplay between Surface Structuration and Anisotropic Molecular Layers with Bipolar Electrochemistry

      Dr. Laurent Bouffier, Dr. Stéphane Reculusa, Prof. Dr. Valérie Ravaine and Prof. Dr. Alexander Kuhn

      Version of Record online: 13 JUN 2017 | DOI: 10.1002/cphc.201700398

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      Slippery slope: The combination of surface structuration and molecular layers allows the preparation of tunable surface gradients. Wetting is modulated by reductive desorption of layers by means of bipolar electrochemistry (see figure).

    2. Computing in Verotoxin

      Prof. Andrew Adamatzky

      Version of Record online: 13 JUN 2017 | DOI: 10.1002/cphc.201700477

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      Using an automata modelling approach, the computing potential of the verotoxin molecule was evaluated. The molecule was represented as a graph, where each atom is a finite-state machine (or automaton), which exists in resting, excited and refractory states. An automaton updates its state depending on the sum of excited states in its neighbourhood. Families of Boolean logic gates and basic binary arithmetic circuits were discovered.

    3. Selection of a Single Isotope of Multiply Charged Xenon (AXez+, A=128–136, z=1–6) by Using a Bradbury–Nielsen Ion Gate

      Akihiro Kitashoji, Taiki Yoshikawa, Dr. Akimasa Fujihara, Takaaki Kamamori, Dr. Shigeki Nashima and Prof. Dr. Tomoyuki Yatsuhashi

      Version of Record online: 12 JUN 2017 | DOI: 10.1002/cphc.201700381

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      Isolating isotopes: A single isotope of Xe6+ was successfully selected by using a time-of-flight mass spectrometer equipped with a curved-field reflectron and the newly constructed Bradbury–Nielsen ion gate (BNG). The actual ion selection ability, i.e. the gate function, by BNG was evaluated to be 36.5±0.5 ns (fwhm) in width, which is sufficient to analyze not only multiply charged small organic molecules but also large molecules such as proteins and peptides.

  17. Communications

    1. Surface-Modified Gold Nanoparticles Possessing Two-Channel Responsive EuIII/TbIII Cyclen Complexes as Luminescent Logic Gate Mimics

      Dr. Laura K. Truman, Samuel J. Bradberry, Dr. Steve Comby, Dr. Oxana Kotova and Prof. Dr. Thorfinnur Gunnlaugsson

      Version of Record online: 12 JUN 2017 | DOI: 10.1002/cphc.201700440

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      Tell the truth: Small gold nanoparticles (AuNPs; core diameter ≈5 nm) that have been surface-modified with heptadentate cyclen-based complexes of europium and terbium are reported. These materials are employed for sensing applications using lanthanide luminescence and the parameterization of integrated logic gate mimics immobilized on the AuNP surface.

  18. Editorial

    1. You have free access to this content
      Molecular Logic: From Single Logic Gates to Sophisticated Logic Circuits, from Fundamental Science to Practical Applications

      Prof. Dr. Engin Umut Akkaya, Prof. Dr. Evgeny Katz and Prof. Dr. Uwe Pischel

      Version of Record online: 12 JUN 2017 | DOI: 10.1002/cphc.201700602

  19. Articles

    1. DNA Release from Fe3+-Cross-Linked Alginate Films Triggered by Logically Processed Biomolecular Signals: Integration of Biomolecular Computing and Actuation

      Dr. Maria Gamella, Prof. Marina Privman, Saira Bakshi, Prof. Artem Melman and Prof. Evgeny Katz

      Version of Record online: 12 JUN 2017 | DOI: 10.1002/cphc.201700301

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      Logically processed input signals result in DNA release from an alginate film, thus illustrating functional integration of biomolecular computing and actuation.

    2. Odd-Electron Bonds

      Prof. Dr. Timothy Clark

      Version of Record online: 12 JUN 2017 | DOI: 10.1002/cphc.201700417

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      Odd bonding: One- and three-electron bonds are reviewed and discussed. The graphic shows the singly occupied orbital of the PH3-OH2+. three-electron bonded radical cation.

    3. Unconventional Behavior of Friction at the Nanoscale beyond Amontons’ Law

      Prof. Jingrun Chen and Prof. Wang Gao

      Version of Record online: 9 JUN 2017 | DOI: 10.1002/cphc.201700378

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      Tip sliding away: Atomic-scale friction of an Si tip/graphene substrate system is studied by a DFT approach corrected for many-body van der Waals (vdW) interactions. Tip–substrate distance plays an essential role in nanofriction by determining the competition between vdW and electronic contributions, which results in a transition from attraction to repulsion and from negative to positive friction coefficient (see figure).

  20. Communications

    1. Predicting the Solvent Effect on Esterification Kinetics

      Max Lemberg and Prof. Dr. Gabriele Sadowski

      Version of Record online: 9 JUN 2017 | DOI: 10.1002/cphc.201700507

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      A thermodynamic model is applied to account for solvent/reactant interactions during the esterification of acetic acid and propionic acid with ethanol in different solvents. Using only one intrinsic kinetic constant for all the solvent systems, the new activity-based kinetic modeling approach predicts the solvent effects on reaction kinetics in very good agreement with experimental data.

    2. A Free-Radical Pathway to Hydrogenated Phenanthrene in Molecular Clouds—Low Temperature Growth of Polycyclic Aromatic Hydrocarbons

      Aaron M. Thomas, Dr. Michael Lucas, Dr. Tao Yang, Prof. Dr. Ralf I. Kaiser, Luis Fuentes, Daniel Belisario-Lara and Prof. Dr. Alexander M. Mebel

      Version of Record online: 8 JUN 2017 | DOI: 10.1002/cphc.201700515

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      A low-temperature pathway accounting for the barrierless formation of the polycyclic aromatic hydrocarbon (PAH) 1,4-dihydrophenanthrene, via the elementary bimolecular gas-phase reaction of the 1-naphthyl radical with 1,3-butadiene, is revealed. This type of reaction defies conventional wisdom that PAH growth is predominantly a high-temperature phenomenon and may represent an overlooked path to complex PAHs in cold regions of the interstellar medium (TMC image credit: European Southern Observatory, eso1209eb, Creative Commons Attribution 4.0 International License).

  21. Articles

    1. Enabling Fast Pseudo-2D NMR Spectral Acquisition for Broadband Homonuclear Decoupling: The EXACT NMR Approach

      Dr. Ikenna E. Ndukwe, Dr. Alexandra Shchukina, Dr. Vadim Zorin, Dr. Carlos Cobas, Dr. Krzysztof Kazimierczuk and Dr. Craig P. Butts

      Version of Record online: 8 JUN 2017 | DOI: 10.1002/cphc.201700474

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      Bringing NMR up to speed: Pseudo-2D NMR spectroscopy provides a means of acquiring broadband homonuclear decoupled spectra useful for structural characterization of complex molecules. In this work, the concept of EXACT NMR (“burst” non-uniform sampling of data points) is explored in pseudo-2D experiments enabling the significantly accelerated acquisition of spectral data with no loss in spectral quality or signal intensity.

    2. Organotitania-Based Nanostructures as a Suitable Platform for the Implementation of Binary, Ternary, and Fuzzy Logic Systems

      Andrzej Blachecki, Dr. Justyna Mech-Piskorz, Dr. Marta Gajewska, Dr. Krzysztof Mech, Kacper Pilarczyk and Prof. Dr. Konrad Szaciłowski

      Version of Record online: 8 JUN 2017 | DOI: 10.1002/cphc.201700292

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      Colorful blocks: 1,4-Dihydroxyanthraquinone acts as a photosensitizer and a structural building block for organotitania nanoparticles. It tunes optical properties, surface electrical properties and the structure of hybrids. The photoelectrochemical properties of these materials are suitable for the implementation of binary, ternary, and fuzzy logic systems.

    3. Ca2+-Cl Association in Water Revisited: the Role of Cation Hydration

      Prof. Mathieu Salanne, Dr. Sami Tazi, Prof. Rodolphe Vuilleumier and Dr. Benjamin Rotenberg

      Version of Record online: 8 JUN 2017 | DOI: 10.1002/cphc.201700286

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      What goes around: The dissociation of a calcium-chloride ion pair in water (see Figure) involves rearrangements of the solvation shell of both ions. Using molecular simulations, we show that the coordination number of calcium by water molecules should be considered in addition to the interionic distance to investigate this process, in particular when computing the potential of mean force.

    4. Noncovalent Interactions between Dopamine and Regular and Defective Graphene

      Ana C. Rossi Fernández and Prof. Dr. Norberto J. Castellani

      Version of Record online: 8 JUN 2017 | DOI: 10.1002/cphc.201700252

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      Perfectly noncovalent! The adsorption of dopamine on perfect graphene involves noncovalent interactions of π–π and CH⋅⋅⋅π character, according to the adsorption mode, as well as electron drift from substrate to adsorbate. On graphene with monovacancies, a hydrogen bond is formed involving a hydroxy group of dopamine and a carbon atom of the vacancy in the AB stacking mode.

    5. Self-Assembly and Local Manipulation of Au-Pyridyl Coordination Networks on Metal Surfaces

      Yang Song, Yuxu Wang, Qiao Jin, Kun Zhou, Dr. Ziliang Shi, Prof. Pei-Nian Liu and Prof. Yu-qiang Ma

      Version of Record online: 7 JUN 2017 | DOI: 10.1002/cphc.201700439

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      Control at both the micro- and nanoscale: Scanning tunnelling microscopy is employed to demonstrate that Au-pyridyl coordination can be used to globally control and locally manipulate the polymorphism of a two-dimensional coordination network on metal surfaces. Using the STM tip, α-network domains were locally created within the homogeneous β-network domain areas on Au(111).

    6. Electroluminescent and Optoelectronic Properties of OLEDs with Bay-Extended, Distorted Perylene Esters as Emitter Materials

      Dr. Joachim Vollbrecht, Simon Blazy, Philipp Dierks, Samuel Peurifoy, Dr. Harald Bock and Prof. Heinz Kitzerow

      Version of Record online: 6 JUN 2017 | DOI: 10.1002/cphc.201700502

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      Different perylene derivatives are tested as emitter materials in organic light-emitting diodes. After thermal treatment, the emission can be altered due to the formation of a denser packed nanofilm. This behavior can be explained by the formation of excited dimers and is in agreement with prior studies.

  22. Communications

    1. Redox-Enabled, pH-Disabled Pyrazoline–Ferrocene INHIBIT Logic Gates

      Glenn J. Scerri, Miriam Cini, Jonathan S. Schembri, Paola F. da Costa, Alex D. Johnson and Dr. David C. Magri

      Version of Record online: 6 JUN 2017 | DOI: 10.1002/cphc.201700345

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      Highs and lows: Pyrazoline-ferrocene conjugates are demonstrated as redox-fluorescent two-input INHIBIT logic gates.

  23. Articles

    1. Diameter-Sensitive Breakdown of Single-Walled Carbon Nanotubes upon KOH Activation

      Jianglin Ye, Shuilin Wu, Kun Ni, Ziqi Tan, Jin Xu, Zhuchen Tao and Prof. Yanwu Zhu

      Version of Record online: 1 JUN 2017 | DOI: 10.1002/cphc.201700300

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      The reaction process between SWCNTs and KOH is traced by in situ IR spectroscopy and mass spectrometry. The chemical activation process starts with a redox reaction, followed by the sequential evolution of CO, hydrocarbons, CO2 and H2O. SWCNTs with diameters of less than 1.0 nm are greatly suppressed whereas those with diameters greater than 1.6 nm remain unchanged after activation at 900 °C.

    2. Enhancement of Oxidative Desulfurization Performance over UiO-66(Zr) by Titanium Ion Exchange

      Dr. Gan Ye, Prof. Hui Qi, Dr. Xiaolin Li, Dr. Kunyue Leng, Prof. Yinyong Sun and Prof. Wei Xu

      Version of Record online: 1 JUN 2017 | DOI: 10.1002/cphc.201700182

      Thumbnail image of graphical abstract

      Desulfurize fuels! Oxidative desulfurization over UiO-66(Zr) can be greatly enhanced by titanium ion exchange. This strategy is not only efficient for UiO-66(Zr) with crystal defects but also for UiO-66(Zr) with high crystallinity.

  24. Reviews

    1. You have full text access to this OnlineOpen article
      Organic, Organometallic and Bioorganic Catalysts for Electrochemical Reduction of CO2

      Dogukan Hazar Apaydin, Dr. Stefanie Schlager, Dr. Engelbert Portenkirchner and Prof. Dr. Niyazi Serdar Sariciftci

      Version of Record online: 31 MAY 2017 | DOI: 10.1002/cphc.201700148

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      Reduced emissions: Reduction of carbon dioxide to useful products in a carbon-neutral cycle is a significant challenge. Methods to address this vary from the use of molecular catalysts in solution to semiconducting materials in the solid state, which give a wide range of products. In this Review, homogeneous approaches are compared to heterogeneous approaches in which the active catalyst is immobilized on an electrode. Alternative biological and bio-inspired systems are also discussed.

  25. Articles

    1. Characterization of a Poly-4-Vinylpyridine-Supported CuPd Bimetallic Catalyst for Sonogashira Coupling Reactions

      Dr. Claudio Evangelisti, Dr. Antonella Balerna, Dr. Rinaldo Psaro, Dr. Graziano Fusini, Prof. Adriano Carpita and Dr. Maurizio Benfatto

      Version of Record online: 30 MAY 2017 | DOI: 10.1002/cphc.201700215

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      Added activity: a poly-4-vinylpyridine resin-supported CuPd bimetallic catalyst showing higher catalytic activity in Sonogashira coupling reactions compared to its monometallic counterparts, as well as their physical mixture, was characterized by TEM and XAFS.

    2. Implementation of Multivariable Logic Functions in Parallel by Electrically Addressing a Molecule of Three Dopants in Silicon

      Dr. Barbara Fresch, Dr. Juanita Bocquel, Dr. Dawit Hiluf, Prof. Sven Rogge, Prof. Raphael D. Levine and Prof. Françoise Remacle

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700222

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      The computation of all the outputs of a multivariate, multivalued logic function can be implemented in parallel by electrically addressing a molecule made up of three interacting dopant atoms embedded in a silicon matrix. Simulation of the time evolution of the electronic density under a pulse gate voltage shows how to implement such a computation. The outputs are encoded in the populations and in the bond orders of the dopant molecule probed by an STM tip.

    3. All-Silicon Switchable Magnetoelectric Effect through Interlayer Exchange Coupling

      Hang Liu, Dr. Jia-Tao Sun, Hui-xia Fu, Prof. Pei-jie Sun, Prof. Y. P. Feng and Prof. Sheng Meng

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700257

      Thumbnail image of graphical abstract

      Switchable magnetoelectric effect: Silicon thin films with pristine Si(111)-inline image R30° reconstructed surfaces have antiferromagnetic magnetic structure. An external electric field can induce a variation in the total magnetic moment, which is known as the magnetoelectric effect. The effect originating from spin-dependent screening is four times larger than that in ferromagnetic Fe films.

    4. The Role of the DNA Backbone in Minor-Groove Ligand Binding

      Dalia G. Díaz-Gómez, Dr. Rodrigo Galindo-Murillo and Prof. Dr. Fernando Cortés-Guzmán

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700260

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      In the groove: The role of the backbone of DNA in molecular recognition is determined by the local properties of electron density of an adduct DNA binder. The specific interactions between the deoxyribose moiety within the backbone and the binder are essential for molecular recognition and they are responsible for one third of the interaction energy.

  26. Communications

    1. Methyl Internal Rotation in the Microwave Spectrum of o-Methyl Anisole

      Lynn Ferres, Dr. Halima Mouhib, Prof. Dr. Wolfgang Stahl and Dr. Ha Vinh Lam Nguyen

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700276

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      Rotating on the ring: Torsional splittings due to the internal rotation of the ring methyl group of o-methyl anisole were analyzed by microwave spectroscopy. The barrier to internal rotation was accurately determined. Results from quantum chemistry are in agreement with the experiments.

  27. Articles

    1. Triple-Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

      Saif Ullah, Dr. Pablo A. Denis and Prof. Fernando Sato

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700278

      Thumbnail image of graphical abstract

      Let′s stick together: A new family of triply doped graphenes is proposed on the basis of DFT calculations. Combining Al, Si, P, or S with BN units leads to unexpected electronic properties and increased chemical reactivity due to charge redistribution, and the dopant atoms prefer to be bonded to one another instead of separated (see figure).

    2. Rational Design of Stable Dianions by Functionalizing Polycyclic Aromatic Hydrocarbons

      Dr. Mingmin Zhong, Dr. Jian Zhou and Prof. Puru Jena

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700346

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      Design of stable dianions: First-principles calculations are carried out to explore how to enhance the dianion stability of polycyclic hydrocarbon molecules by substituting the H atoms by other electronegative ligands and/or core C atoms by electron deficient B atom. Indeed, the dianion of B2C8(CN)8 (see picture) is more stable than its monoanion with a total energy difference of 1.97 eV. Their potential application as new electrolyte in Li-ion battery is also discussed.

    3. The Bound Structures of 17β-Estradiol-Binding Aptamers

      Dr. Tamsyn A. Hilder and Assoc. Prof. Justin M. Hodgkiss

      Version of Record online: 29 MAY 2017 | DOI: 10.1002/cphc.201700363

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      DNA aptamers: The authors provide critical insights into known 17β-estradiol-binding aptamers and outline important structural features necessary for strong binding.

    4. Prediction of T- and H-Phase Two-Dimensional Transition-Metal Carbides/Nitrides and Their Semiconducting–Metallic Phase Transition

      Chi Chen, Xiao Ji, Kui Xu, Bao Zhang, Ling Miao and Jianjun Jiang

      Version of Record online: 24 MAY 2017 | DOI: 10.1002/cphc.201700111

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      Two-dimensional materials: T- and H-phase MXenes (M2X: where M is a transition metal and X=C,N) are proposed and a database for these materials is predicted.

    5. AgI/TMG-Promoted Cascade Reaction of Propargyl Alcohols, Carbon Dioxide, and 2-Aminoethanols to 2-Oxazolidinones

      Xue-Dong Li, Qing-Wen Song, Xian-Dong Lang, Yao Chang and Prof. Liang-Nian He

      Version of Record online: 23 MAY 2017 | DOI: 10.1002/cphc.201700297

      Thumbnail image of graphical abstract

      Heterocycle promotion: An Ag2O/TMG (1,1,3,3-tetramethylguanidine) promoted substrate-driven and divergent route leads to a variety of heterocycles from propargyl alcohols, CO2, and 2-aminoethanols with turnover numbers up to 1260. The reaction proceeds through a cascade pathway with α-alkylidene cyclic carbonate as the intermediate.

    6. Implementation of Probabilistic Algorithms by Multi-chromophoric Molecular Networks with Application to Multiple Travelling Pathways

      Dr. Barbara Fresch, Prof. Dr. Françoise Remacle and Prof. Raphael D. Levine

      Version of Record online: 23 MAY 2017 | DOI: 10.1002/cphc.201700228

      Thumbnail image of graphical abstract

      A probabilistic algorithm implemented in a molecular system shows that molecular devices can have logic functionalities going beyond the execution of binary gates. The hopping dynamics of excitons in a multi-chromophore system (see figure) realizes a random walk that samples the possible pathways of a traveler and outputs useful information through the time-resolved fluorescence signal.

    7. Carbon Dioxide Adsorption on CeO2(110): An XPS and NEXAFS Study

      Dr. Chengwu Yang, Dr. Fabian Bebensee, Dr. Jun Chen, Xiaojuan Yu, Dr. Alexei Nefedov and Prof. Dr. Christof Wöll

      Version of Record online: 19 MAY 2017 | DOI: 10.1002/cphc.201700240

      Thumbnail image of graphical abstract

      CO2 adsorption: The adsorption of CO2 on CeO2(110) single crystals is studied. It is found that CO2 adsorbs as a carbonate species on both fully oxidized CeO2(110) and partially reduced CeO2−x(110). Under the measurement conditions, the oxidation state of the surface remains unchanged, that is, CO2 does not re-oxidize the reduced CeO2−x(110) surface and there is no conversion of CO2 to CO.

    8. Effect of Solvent Choice on the Self-Assembly Properties of a Diphenylalanine Amphiphile Stabilized by an Ion Pair

      Enric Mayans, Dr. Gema Ballano, Javier Sendros, Dr. Merçè Font-Bardia, Dr. J. Lourdes Campos, Prof. Dr. Jordi Puiggalí, Prof. Dr. Carlos Cativiela and Prof. Dr. Carlos Alemán

      Version of Record online: 18 MAY 2017 | DOI: 10.1002/cphc.201700180

      Thumbnail image of graphical abstract

      Spoiled for choice: The assembly of a diphenylalanine amphiphile stabilized by a trifluoroacetate ion is regulated through the properties of solvent mixtures.

  28. Communications

    1. Spectroscopic Characterization of the Reaction Products between the Criegee Intermediate CH2OO and HCl

      Dr. Carlos Cabezas and Prof. Yasuki Endo

      Version of Record online: 15 MAY 2017 | DOI: 10.1002/cphc.201700446

      Thumbnail image of graphical abstract

      The reaction system containing CH2OO and HCl is studied by pure rotational spectroscopy. CH2OO molecules are generated in the discharged plasma of a CH2I2/O2 mixture, which contains a small amount of HCl enough to react with CH2OO. The observed species is identified as the most stable conformer of chloro-methyl hydroperoxide.

  29. Articles

    1. Kinetics of Valeric Acid Ketonization and Ketenization in Catalytic Pyrolysis on Nanosized SiO2, γ-Al2O3, CeO2/SiO2, Al2O3/SiO2 and TiO2/SiO2

      Dr. Kostiantyn Kulyk, Borys Palianytsia, Dr. John D. Alexander, Dr. Liana Azizova, Dr. Mykola Borysenko, Prof. Mykola Kartel, Prof. Mats Larsson and Dr. Tetiana Kulik

      Version of Record online: 10 MAY 2017 | DOI: 10.1002/cphc.201601370

      Thumbnail image of graphical abstract

      Surfaces add value: Comparative pyrolytic conversion of valeric acid on nano-oxide catalysts is reported. Ketenization and ketonization are found to be dominant pyrolysis pathways. Pyrolytic reactions occur to a different extent depending on the nano-catalyst used. Kinetic parameters of the ketene and ketone formation are calculated. Mechanisms of the pyrolytic reactions are proposed based on the kinetics data.

  30. Concepts

    1. Promises and Challenges in Continuous Tracking Utilizing Amino Acids in Skin Secretions for Active Multi-Factor Biometric Authentication for Cybersecurity

      Juliana Agudelo, Prof. Vladimir Privman and Prof. Jan Halámek

      Version of Record online: 10 MAY 2017 | DOI: 10.1002/cphc.201700044

      Thumbnail image of graphical abstract

      Biometric-based cybersecurity systems for active authentication by continuous tracking utilizing biochemical processing of metabolites present in skin secretions are described. The authors argue that amino acids found in sweat can be exploited for the establishment of an amino acid profile capable of identifying an individual user of a mobile or wearable device.

  31. Articles

    1. Degradation of an Ethylene Carbonate/Diethyl Carbonate Mixture by Using Ionizing Radiation

      Furong Wang, Dr. Fanny Varenne, Dr. Daniel Ortiz, Valentin Pinzio, Prof. Mehran Mostafavi and Dr. Sophie Le Caër

      Version of Record online: 10 MAY 2017 | DOI: 10.1002/cphc.201700320

      Thumbnail image of graphical abstract

      Mimicking battery aging: The aging of electrolytes in lithium-ion batteries is studied by radiolysis that simulates accelerated aging. Ultrafast decay of the solvated electron in a mixture of ethylene carbonate (EC)/diethyl carbonate (DEC) is attributed to the electron attachment on the EC molecule exclusively, which leads to the formation of the EC radical anion.

  32. Communications

    1. A DNA Logic Gate Automaton for Detection of Rabies and Other Lyssaviruses

      Pavithra Vijayakumar and Assoc. Prof. Joanne Macdonald

      Version of Record online: 3 MAY 2017 | DOI: 10.1002/cphc.201700072

      Thumbnail image of graphical abstract

      Mixed-base molecular logic gate networks enable the development of a diagnostic automaton that can distinguish seven genotypes of the Lyssavirus genus, including the Rabies virus. Results are reported in a user-friendly dot-matrix fluorescent text display that is highly relevant for point-of-care applications.

  33. Reviews

    1. Very Important Paper

      Enzyme-Based Logic Gates and Networks with Output Signals Analyzed by Various Methods

      Prof. Evgeny Katz

      Version of Record online: 2 MAY 2017 | DOI: 10.1002/cphc.201601402

      Thumbnail image of graphical abstract

      Reading the result: Various methods used for transduction of biomolecular signals generated by enzyme-based logic systems are overviewed.

  34. Articles

    1. Consolidating Molecular Logic with New Solid-Bound YES and PASS 1 Gates and Their Combinations

      Dr. Bernadine O. F. McKinney, Brian Daly, Chaoyi Yao, Dr. Marc Schroeder and Prof. A. Prasanna de Silva

      Version of Record online: 25 APR 2017 | DOI: 10.1002/cphc.201700120

      Thumbnail image of graphical abstract

      Bound by logic: Fluorescent photoinduced electron transfer switches are put to work as logic tags for molecular computational identification of polymeric objects (see figure). The logic tags are based on anthracene and 4-aminonaphthalimide fluorophores, emitting blue and green, respectively, and are employed on amino-terminated polyethylene glycol–polystyrene and aminopropyl silica particles.

    2. Enzymatic Electrosynthesis of Formic Acid through Carbon Dioxide Reduction in a Bioelectrochemical System: Effect of Immobilization and Carbonic Anhydrase Addition

      Dr. Sandipam Srikanth, Dr. Yolanda Alvarez-Gallego, Dr. Karolien Vanbroekhoven and Dr. Deepak Pant

      Version of Record online: 24 APR 2017 | DOI: 10.1002/cphc.201700017

      Thumbnail image of graphical abstract

      Amping it up: The enzymatic electrosynthesis of formic acid from CO2 is evaluated by using formate dehydrogenase (FDH). The impact of immobilization and the addition of carbonic anhydrase (CA) are also studied in detail. In situ NAD+ (NAD=nicotinamide adenine dinucleotide) recycling is achieved at high rates over a long time period. The immobilized electrode can be reused three times without any decrement in its productivity.

    3. Processing Binary and Fuzzy Logic by Chaotic Time Series Generated by a Hydrodynamic Photochemical Oscillator

      Pier Luigi Gentili, Maria Sole Giubila and B. Mark Heron

      Version of Record online: 29 MAR 2017 | DOI: 10.1002/cphc.201601443

      Thumbnail image of graphical abstract

      Chaos-based computing: A chaotic hydrodynamic photochemical oscillator based on a thermally reversible photochromic naphthopyran acts as a universal Turing machine. All the fundamental binary logic gates can be implemented. Moreover, fuzzy logic systems based on the aperiodic time series can transform numerical data into linguistic statements and contribute to the development of computational linguistics.

  35. Communications

    1. Self-Assembling Molecular Logic Gates Based on DNA Crossover Tiles

      Eleanor A. Campbell, Evan Peterson and Dr. Dmitry M. Kolpashchikov

      Version of Record online: 24 MAR 2017 | DOI: 10.1002/cphc.201700109

      Thumbnail image of graphical abstract

      The design of self-assembling logic gates that recognize DNA inputs and assemble into crossover tiles when the output signal is high is reported. The crossover structures form separate DNA stands when the output is low. AND, NOT, and OR logic gates are designed, and the gates can connect to each other to produce other logic functions.

  36. Articles

    1. Bistability and Bifurcation in Minimal Self-Replication and Nonenzymatic Catalytic Networks

      Dr. Nathaniel Wagner, Rakesh Mukherjee, Dr. Indrajit Maity, Prof. Enrique Peacock-Lopez and Prof. Gonen Ashkenasy

      Version of Record online: 21 MAR 2017 | DOI: 10.1002/cphc.201601293

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      Two are better than one: Theory and simulations show that the onset of bistability requires at least second-order (auto)catalysis. These findings may have far-reaching implications in understanding early evolution in chemical networks. T=template, E=electrophile, N=nucleophile.

    2. Design of High Quality Chemical XOR Gates with Noise Reduction

      Mackenna L. Wood, Sergii Domanskyi and Prof. Vladimir Privman

      Version of Record online: 3 MAR 2017 | DOI: 10.1002/cphc.201700018

      Thumbnail image of graphical abstract

      Chemical XOR gate design that realizes gate-response function with filtering properties is described. The gate-response function is flat (has small gradients) at and in the vicinity of all the four binary-input logic points, resulting in analog noise suppression. The gate functioning involves cross-reaction of the inputs represented by pairs of chemicals to produce a practically zero output when both are present and nearly equal. The remaining inputs, which were not reacted away, are processed to produce the output XOR signal.

  37. Communications

    1. One-Time Password Generation and Two-Factor Authentication Using Molecules and Light

      Gaowa Naren, Dr. Shiming Li and Prof. Dr. Joakim Andréasson

      Version of Record online: 2 MAR 2017 | DOI: 10.1002/cphc.201700074

      Thumbnail image of graphical abstract

      Molecular passwords: A photochromic molecular triad is used to generate one-time passwords using two-factor authentication. The function relies on finding the right optical input combination, resulting in the formation of the fluorescent isomeric form of the triad.

  38. Articles

    1. Very Important Paper

      Unconventional Nonlinear Input–Output Response in a Luminescent Molecular Switch by Inner Filtering Effects

      Dr. Massimo Baroncini, Dr. Monica Semeraro and Prof. Dr. Alberto Credi

      Version of Record online: 16 FEB 2017 | DOI: 10.1002/cphc.201700046

      Thumbnail image of graphical abstract

      Ins and outs: An optical output is nonlinearly modulated by a chemical input in a simple acid–base molecular fluorescent switch by harnessing inner filtering effects. The presented strategy is based on a suitable interplay of chemical (acid–base switching) and physical (light absorption and emission) processes and has a general validity.

  39. Communications

    1. Colorimetric Detection of Thiophenol Based on a Phenolphthalein Derivative and Its Application as a Molecular Logic Gate

      Hyunsu Kim, Dr. K. M. K Swamy, Nahyun Kwon, Yonghee Kim, Dr. Sungsu Park and Prof. Dr. Juyoung Yoon

      Version of Record online: 15 FEB 2017 | DOI: 10.1002/cphc.201601348

      Thumbnail image of graphical abstract

      AND molecular logic: A colorimetric chemodosimeter for thiophenol is developed and applied to a molecular logic gate.

  40. Articles

    1. Very Important Paper

      Tyramine Hydrochloride Based Label-Free System for Operating Various DNA Logic Gates and a DNA Caliper for Base Number Measurements

      Daoqing Fan, Xiaoqing Zhu, Prof. Shaojun Dong and Prof. Erkang Wang

      Version of Record online: 31 JAN 2017 | DOI: 10.1002/cphc.201601291

      Thumbnail image of graphical abstract

      Open the gates: Tyramine-HCl (a fluorogenic substrate of G4zyme) is applied to DNA logic computation and a series of label-free DNA-input logic gates, including elementary AND, OR, and INHIBIT logic gates, as well as a two to one encoder, are constructed (see figure). Furthermore, a DNA caliper that can measure the base number of target DNA as low as three bases is also fabricated.

  41. Communications

    1. An Enzyme-based 1:2 Demultiplexer Interfaced with an Electrochemical Actuator

      Dr. Brian E. Fratto, Dr. Nataliia Guz, Tyler T. Fallon and Prof. Evgeny Katz

      Version of Record online: 18 AUG 2016 | DOI: 10.1002/cphc.201600799

      Thumbnail image of graphical abstract

      Mix and match: Modular building-block-like design of a biomolecular 1:2 demultiplexer is realized in flow cells modified with enzymes. The device is extended to include electrochemical actuators releasing entrapped DNA molecules.

  42. Corrigenda

    1. You have free access to this content
      Corrigendum: Large Magnetocaloric Effect, Moment, and Coercivity Enhancement after Coating Ni Nanoparticles with Ag

      Dr. Sanyadanam Srinath, Dr. Pankaj Poddar, Raja Das, Dr. Deepti Sidhaye, Dr. Bhagavatula Lakshmi Vara Prasad, Dr. James Gass and Prof. Hariharan Srikanth

      Version of Record online: 11 DEC 2014 | DOI: 10.1002/cphc.201402414

      This article corrects:

      Large Magnetocaloric Effect, Moment, and Coercivity Enhancement after Coating Ni Nanoparticles with Ag

      Vol. 15, Issue 8, 1619–1623, Version of Record online: 11 MAR 2014

  43. Covers of the Week

    1. The Reaction Microscope: Imaging and Pulse Shaping Control in Photodynamics

      Arno Vredenborg, C. Stefan Lehmann, Daniel Irimia, Wim G. Roeterdink and Maurice H. M. Janssen

      Version of Record online: 9 MAY 2011 | DOI: 10.1002/cphc.201100342

      Thumbnail image of graphical abstract

      Jacobus van’t Hoff proposed in 1874 that molecules have three-dimensional structures. A novel reaction microscope employs advanced single-particle imaging detectors that measure the full three-dimensional velocity distribution of correlated electrons and (fragment) ions emitted from an excited molecule. In their Minireview (DOI: 10.1002/cphc.201100107), M. H. M. Janssen and co-workers illustrate the wealth of detailed information that can be obtained about the interplay between shaped laser fields, femtosecond dynamics, ionization processes and multichannel pathways in three-dimensional (chiral) molecules.

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