PCCP at Bunsentagung 2014

Bunsentagung 2014 is taking place later this week in Hamburg, Germany (29–31 May). PCCP Deputy Editor Jeanne Andres will be there so if you are also attending please do visit our stand – we’d love to meet you and hear any feedback that you may have about our journal.

PCCP activities with Bunsentagung:

  • 15th anniversary issue: A special issue to mark 15 years since the very first issue of Physical Chemistry Chemical Physics was published recently. The issue contains work from many of the people who have contributed to the success of the journal over the last 15 years and Jeanne will have free copies to give away – so make sure to get yours!
  • PCCP prizes: For the 8th year running PCCP is proud to sponsor Poster Prizes and “hot topic” awards at the Bunsentagung rewarding outstanding research.
  • Co-Owner of PCCP: PCCP is co-owned by 18 national chemical societies including the Deutsche Bunsen-Gesellschaft (DBG) für Physikalische Chemie. Every time a paper by a German author is published in PCCP, the DBG receives a financial royalty from the journal. We are proud of PCCP’s strong and historic links with German research.
  • Board Members: Germany is well represented on the board of PCCP – Martina Havenith, Ruhr-University Bochum and Frank Neese,  Max Planck Institute for Chemical Energy Conversion are both Associate Editors for the journal handling papers on THz and IR spectroscopy and Theoretical and Computational Chemistry respectively. We are also privileged to have Stefan Grimme, Wolfgang Lubitz, Manfred Martin, Gerard Meijer, Joachim Sauer, Ferdi Schüth, Martin Suhm, Jürgen Troe and Hans-Joachim Werner on our Editorial and Advisory Boards.
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Recent HOT PCCP articles

Experimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffractionExperimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffraction
F. F. Porcher, M. Souhassou and C. E. P. Lecomte  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55397C

CH–π hydrogen bonds in biological macromolecules
Motohiro Nishio, Yoji Umezawa, Jacques Fantini, Manfred S. Weiss and Pinak Chakrabarti
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00099D

Alkaline O2 reduction on oxide-derived Au: high activity and 4e selectivity without (100) facets
Xiaoquan Min, Yihong Chen and Matthew W. Kanan  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01337A

Density functional tight binding: values of semi-empirical methods in an ab initio era
Qiang Cui and Marcus Elstner  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00908H

Operating mechanisms of electrolytes in magnesium ion batteries: chemical equilibrium, magnesium deposition, and electrolyte oxidationHalogen bonding of electrophilic bromocarbons with pseudohalide anions
Dong Young Kim, Younhee Lim, Basab Roy, Young-Gyoon Ryu and Seok-Soo Lee  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01259C

Diastereomeric preference of a triply axial chiral binaphthyl based molecule: a concentration dependent study by chiroptical spectroscopies
Zahra Dezhahang, Mohammad Reza Poopari, Florencio Eloy Hernández, Carlos Diaz and Yunjie Xu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01704H

Halogen bonding of electrophilic bromocarbons with pseudohalide anions
Sergiy V. Rosokha, Charlotte L. Stern, Alan Swartz and Rory Stewart  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00976B

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Top 10 most-read PCCP articles – Q1 2014

Please take a look at the following articles, these were the Top Ten most cited between January and March this year.

Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
Reshmi Kurian and Michael Filatov  
Phys. Chem. Chem. Phys., 2010,12, 2758-2762
DOI: 10.1039/b918655g

Kinetics and mechanisms of the reverse Boudouard reaction over metal carbonates in connection with the reactions of solid carbon with the metal carbonates
Kenzo Nagase, Takanao Shimodaira, Masaki Itoh and Yutong Zheng  
Phys. Chem. Chem. Phys., 1999,1, 5659-5664
DOI: 10.1039/a906687j

Photoinduced ultrafast dynamics of the triphenylamine-based organic sensitizer D35 on TiO2, ZrO2 and in acetonitrile
Kawon Oum, Peter W. Lohse, Johannes R. Klein, Oliver Flender, Mirko Scholz, Anders Hagfeldt, Gerrit Boschloo and Thomas Lenzer  
Phys. Chem. Chem. Phys., 2013,15, 3906-3916
DOI: 10.1039/c3cp44095h

Vibronic coupling density analysis for the chain-length dependence of reorganization energies in oligofluorenes: a comparative study with oligothiophenes
Motoyuki Uejima, Tohru Sato, Kazuyoshi Tanaka and Hironori Kaji  
Phys. Chem. Chem. Phys., 2013,15, 14006-14016
DOI: 10.1039/c3cp51592c

Rotational spectroscopy with an optical centrifuge
Aleksey Korobenko, Alexander A. Milner, John W. Hepburn and Valery Milner
Phys. Chem. Chem. Phys., 2014,16, 4071-4076
DOI: 10.1039/c3cp54598a

Regeneration and recombination kinetics in cobalt polypyridine based dye-sensitized solar cells, explained using Marcus theory
Sandra M. Feldt, Peter W. Lohse, Florian Kessler, Mohammed K. Nazeeruddin, Michael Grätzel, Gerrit Boschloo and Anders Hagfeldt  
Phys. Chem. Chem. Phys., 2013,15, 7087-7097
DOI: 10.1039/c3cp50997d

Chemical capacitance of nanostructured semiconductors: its origin and significance for nanocomposite solar cells
Juan Bisquert  
Phys. Chem. Chem. Phys., 2003,5, 5360-5364
DOI: 10.1039/b310907k

Comparing spiro-OMeTAD and P3HT hole conductors in efficient solid state dye-sensitized solar cells
Lei Yang, Ute B. Cappel, Eva L. Unger, Martin Karlsson, Karl Martin Karlsson, Erik Gabrielsson, Licheng Sun, Gerrit Boschloo, Anders Hagfeldt and Erik M. J. Johansson  
Phys. Chem. Chem. Phys., 2012,14, 779-789
DOI: 10.1039/c1cp23031j

Photoisomerization of the cyanoacrylic acid acceptor group – a potential problem for organic dyes in solar cells
Burkhard Zietz, Erik Gabrielsson, Viktor Johansson, Ahmed M. El-Zohry, Licheng Sun and Lars Kloo
Phys. Chem. Chem. Phys., 2014,16, 2251-2255
DOI: 10.1039/c3cp54048k

Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes
Shinsuke Ishihara, Jan Labuta, Wim Van Rossom, Daisuke Ishikawa, Kosuke Minami, Jonathan P. Hill and Katsuhiko Ariga  
Phys. Chem. Chem. Phys., 2014,16, 9713-9746
DOI: 10.1039/c3cp55431g

We hope you enjoyed reading these articles! If you have any comments on any of these, please write them in the comment box below. Please sign up for the free PCCP table of contents e-alerts to make sure you keep up to date with the latest research being published in the journal.

On behalf of the Editorial Board of PCCP, we encourage you to submit your best research to us today!

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Recent HOT PCCP articles

Please take a look at the following HOT PCCP articles, which are all free to access for a limited time!

Dielectric spectra of ionic liquids and their conversion to solvation dynamics: a detailed computational analysis of polarizable systems
Michael Schmollngruber, Christian Schröder and Othmar Steinhauser  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01236DThe influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide

Competition between excited state proton and OH transport via a short water wire: solvent effects open the gate
Gül Bekçioğlu, Christoph Allolio, Maria Ekimova, Erik T. J. Nibbering and Daniel Sebastiani  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00970C

The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide
Liam James Bennett and Glenn Jones  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00928B

Exploring few-layer graphene and graphene oxide as fillers to enhance the oxygen-atom corrosion resistance of composites
Min Yi, Zhigang Shen, Xiaohu Zhao, Lei Liu, Shuaishuai Liang and Xiaojing Zhang  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00114A

Charge carrier mobility in organic molecular materials probed by electromagnetic waves
Shu Seki, Akinori Saeki, Tsuneaki Sakurai and Daisuke Sakamaki  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00473F

Interstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic studyInterstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study
Javier Navarro-Ruiz, Mariona Sodupe, Piero Ugliengo and Albert Rimola  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00819G

New studies on molecular chirality in the gas phase: enantiomer differentiation and determination of enantiomeric excess
David Patterson and Melanie Schnell  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00417E

Crystal plane-dependent gas-sensing properties of zinc oxide nanostructures: experimental and theoretical studies
Yusuf V. Kaneti, Zhengjie Zhang, Jeffrey Yue, Quadir M. D. Zakaria, Chuyang Chen, Xuchuan Jiang and Aibing Yu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01279H

Modeling the impedance response of mixed-conducting thin film electrodes
Chi Chen, Dengjie Chen, William C. Chueh and Francesco Ciucci  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01285B

The H + HeH+ → He + H2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants
Dario De Fazio  Direct measurements of the total rate constant of the reaction NCN + H and implications for the product branching ratio and the enthalpy of formation of NCN
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00502C

Direct measurements of the total rate constant of the reaction NCN + H and implications for the product branching ratio and the enthalpy of formation of NCN
Nancy Faßheber, Johannes Dammeier and Gernot Friedrichs  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01107D

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Gold – Not Just A Pretty Face

Victoria Parkes is a guest web-writer for PCCP. She is currently studying for a PhD at the University of Nottingham, UK.

Graphical abstract imageGold has been revered by humanity for millennia as a decorative expression of status and a way to measure monetary wealth. It can be found pure, it doesn’t tarnish with use, and is easily worked. So far so good, and gold is still valued for those exact properties today. However, from a chemical perspective it was long considered inert, and other rarer, more expensively extracted metals became the darlings of catalysis. More recently, in a similar manner to the development of noble gas chemistry, there has been a surge of discovery and development in the uses of gold as a catalytic material.

Rodriguez and Koper provide a fascinating review of the surprising catalytic properties that have been discovered over the last few decades, with a focus on electrocatalysis. They gather up various findings from all over the world, consolidate them and tease out the recurrent themes. It seems that gold catalysts are not easily poisoned, which can only be a good thing, but can be very choosy about the types of reactions they will catalyse, with different surfaces even having different catalytic preferences. All this suggests an electrocatalyst with the potential to be highly tuneable. If that pricks your curiosity then I strongly suggest that you read this perspective article, which surely forms a useful basis for future investigations.

Electrocatalysis on gold
Paramaconi Rodriguez and Marc T. M. Koper
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00394B

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This week’s HOT PCCP articles

Here are this week’s HOT PCCP articles, these are free to access for a limited time:

Excited states of protonated DNA/RNA basesExcited states of protonated DNA/RNA bases
Matias Berdakin, Géraldine Féraud, Claude Dedonder-Lardeux, Christophe Jouvet and Gustavo A. Pino
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00742E

On the faradaic selectivity and the role of surface inhomogeneity during the chlorine evolution reaction on ternary Ti–Ru–Ir mixed metal oxide electrocatalysts
Aleksandar R. Zeradjanin, Nadine Menzel, Wolfgang Schuhmann and Peter Strasser  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00896K

Complex refractive indices in the near-ultraviolet spectral region of biogenic secondary organic aerosol aged with ammonia
J. M. Flores, R. A. Washenfelder, G. Adler, H. J. Lee, L. Segev, J. Laskin, A. Laskin, S. A. Nizkorodov, S. S. Brown and Y. Rudich  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01009D

Covalently linked perylenetetracarboxylic diimide dimers and trimers with rigid “J-type” aggregation structure
Heyuan Liu, Li Shen, Zhaozhen Cao and Xiyou Li  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01002G

Chirped-pulse millimeter-wave spectroscopy for dynamics and kinetics studies of pyrolysis reactions
Kirill Prozument, G. Barratt Park, Rachel G. Shaver, AnGayle K. Vasiliou, James M. Oldham, Donald E. David, John S. Muenter, John F. Stanton, Arthur G. Suits, G. Barney Ellison and Robert W. Field
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55352C

The first tyrosyl radical intermediate formed in the S2–S3 transition of photosystem IIThe first tyrosyl radical intermediate formed in the S2–S3 transition of photosystem II
Marius Retegan, Nicholas Cox, Wolfgang Lubitz, Frank Neese and Dimitrios A. Pantazis
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00696H

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters
Jonas Elm, Patrick Norman, Merete Bilde and Kurt V. Mikkelsen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01206B

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HOT PCCP articles this week

Check out this week’s HOT articles, which are free to access for a limited time:

Dissolution of NaCl nanocrystals: an ab initio molecular dynamics studyDissolution of NaCl nanocrystals: an ab initio molecular dynamics study
Nico Holmberg, Jian-Cheng Chen, Adam S. Foster and Kari Laasonen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00635F

Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition
Yuko Kida, Caleb A. Class, Anthony J. Concepcion, Michael T. Timko and William H. Green
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00711E

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Shigenori Tanaka, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama and Kaori Fukuzawa
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00316KElectron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

Heat and mass transfer through interfaces of nanosized bubbles/droplets: the influence of interface curvature
Øivind Wilhelmsen, Dick Bedeaux and Signe Kjelstrup
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00607K

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This week’s HOT PCCP articles

Please take a look at this week’s HOT articles. They are all free to access for a limited time!

2-Colour photolithographyBeyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
John T. Fourkas and John S. Petersen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP52957F

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
David Ferro-Costas, Ángel Martín Pendás, Leticia González and Ricardo A. Mosquera
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00431K

Nanostructured carbon-based cathode catalysts for nonaqueous lithium–oxygen batteries
Qing Li, Ruiguo Cao, Jaephil Cho and Gang Wu
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00225C

Designing and understanding permanent microporosity in liquids
Gavin Melaugh, Nicola Giri, Christine E. Davidson, Stuart L. James and Mario G. Del Pópolo
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00582A

Towards the elucidation of the high oxygen electroreduction activity of PtxY: surface science and electrochemical studies of Y/Pt(111)Towards the elucidation of the high oxygen electroreduction activity of PtxY: surface science and electrochemical studies of Y/Pt(111)
T. P. Johansson, E. T. Ulrikkeholm, P. Hernandez-Fernandez, M. Escudero-Escribano, P. Malacrida, I. E. L. Stephens and I. Chorkendorff
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00319E

The reaction mechanism of FeSb2 as anode for sodium-ion batteries
Loïc Baggetto, Hien-Yoong Hah, Charles E. Johnson, Craig A. Bridges, Jacqueline A. Johnson and Gabriel M. Veith
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00738G

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The free energy landscape: from folding to cellular function – PCCP themed collection, Issue 14

PCCP is delighted to present its latest themed issue collection which includes an excellent selection of articles on the free energy landscape: from folding to cellular function, guest edited by Ruth Nussinov and Peter Wolynes. Read their Editorial to find out more.

The free energy landscape: from folding to cellular function themed collection features a broad range of Papers and Communications and features the following Perspective articles:

The binding mechanisms of intrinsically disordered proteins
Jakob Dogan, Stefano Gianni and Per Jemth  

The free energy landscape in translational science: how can somatic mutations result in constitutive oncogenic activation?
Chung-Jung Tsai and Ruth Nussinov   
 
Protein conformation as a regulator of cell–matrix adhesion
Vesa P. Hytönen and Bernhard Wehrle-Haller

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This week’s HOT PCCP articles

Please take a look at this week’s HOT articles. They are all free to access for a limited time!

Radical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theoryRadical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory
Yuki Kurashige, Masaaki Saitow, Jakub Chalupský and Takeshi Yanai  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55225J

Benzeneacetylene: a structural investigation of the prototypical CHπ interaction
Nathan W. Ulrich, Nathan A. Seifert, Rachel E. Dorris, Rebecca A. Peebles, Brooks H. Pate and Sean A. Peebles  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00845F

Anisotropic lattice expansion of three-dimensional colloidal crystals and its impact on hypersonic phonon band gaps
Songtao Wu, Gaohua Zhu, Jin S. Zhang, Debasish Banerjee, Jay D. Bass, Chen Ling and Kazuhisa Yano
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00498A

Innovative statistical interpretation of Shewanella oneidensis microbial fuel cells data
Sofia Babanova, Orianna Bretschger, Jared Roy, Andrea Cheung, Kateryna Artyushkova and Plamen Atanassov
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00566J

Zeolite screening for the separation of gas mixtures containing SO2, CO2 and COZeolite screening for the separation of gas mixtures containing SO2, CO2 and CO
I. Matito-Martos, A. Martin-Calvo, J. J. Gutiérrez-Sevillano, M. Haranczyk, M. Doblare, J. B. Parra, C. O. Ania and S. Calero  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00109E

A new calibration concept for a reproducible quantitative detection based on SERS measurements in a microfluidic device demonstrated on the model analyte adenine
Evelyn Kämmer, Konstanze Olschewski, Thomas Bocklitz, Petra Rösch, Karina Weber, Dana Cialla and Jürgen Popp
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55312D

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