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Archive for the ‘Hot Article’ Category

PCCP Communications: fast publication of high impact research

24 Apr 2013

Physical Chemistry Chemical Physics (PCCP) publishes high impact Communications on the most important new research.

We provide our authors with a fast publication service: the average time from receipt to first publication in March 2013 was just 36 days for Communication Articles. Now PCCP’s Accepted Manuscript service means your research is available, in citable form, on average within one day of acceptance.

Why publish in PCCP?

•             Committed to publishing the best research across physical chemistry, chemical physics and biophysical chemistry
•             Large community-spanning international readership
•             Very efficient, rigorous and fair peer review procedure
•             High impact factor: 3.57
•             No author page charges or colour charges
•             Society publishing, and fully open-access compatible

Submit your best research today and see your Communication published on average five weeks after submission.

Below is a collection of our very recent high impact Communications, with a selection available to read for free for a limited period:

FREE: Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Roberto Peverati and Donald G. Truhlar
DOI: 10.1039/C2CP42576A

FREE: Integrated microfluidic test-bed for energy conversion devices
Rachel A Segalman, Miguel A. Modestino, Joel W. Ager III, Sophia Haussener, Rafael Gomez-Sjoberg and Camilo Diaz-Botia
DOI: 10.1039/C3CP51302E

FREE: Characterization of an activated iridium water splitting catalyst using infrared photodissociation of H2 tagged ions
Etienne Garand, Joseph A. Fournier, Michael Z. Kamrath, Nathan D. Schley, Robert H. Crabtree and Mark A. Johnson
DOI: 10.1039/C2CP41490B

FREE: Bioelectrocatalytic oxidation of glucose with antibiotic channel-containing liposomes
Shuji Fujita, Ryuhei Matsumoto, Kenichi Ogawa, Hideki Sakai, Akihiro Maesaka, Yuichi Tokita, Seiya Tsujimura, Osamu Shirai and Kenji Kano
DOI: 10.1039/C3CP43998D

FREE: Synthesis, Characterization and Organic Field Effect Transistor Performance of Diketopyrrolopyrrole- Fluorenone Copolymer
Prashant Murlidhar Sonar, Taejun Ha and Ananth Dodabalapur
DOI: 10.1039/C3CP50286D

FREE: Surface oxidation of gold nanoparticles supported on a glassy carbon electrode in sulphuric acid medium: contrasts with the behaviour of ‘macro’ gold
Ying Wang, Eduardo Laborda, Alison Crossley and Richard G. Compton
DOI: 10.1039/C3CP44615H

FREE: Supramolecular H-bonded porous networks at surfaces: exploiting primary and secondary interactions in a bi-component melamine–xanthine system
Artur Ciesielski, Sébastien Haar, Gábor Paragi, Zoltán Kupihár, Zoltán Kele, Stefano Masiero, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Gian Piero Spada, Lajos Kovács and Paolo Samorì
DOI: 10.1039/C3CP50891A

The influence of thermal degradation on the electrodeposition of aluminium from an air- and water-stable ionic liquid
Jean-Pierre Marcel Veder, Thomas Ruether, Mike Horne, Alan M Bond and Theo Rodopoulos
DOI: 10.1039/C3CP50690H

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
Lars Goerigk, Amir Karton, Jan M. L. Martin and Leo Radom
DOI: 10.1039/C3CP00057E

Operando XAFS study of catalytic NO reduction over Cu/CeO2: the effect of copper–ceria interaction under periodic operation
Yasutaka Nagai, Kazuhiko Dohmae, Yusaku F. Nishimura, Hitoshi Kato, Hirohito Hirata and Naoki Takahashi
DOI: 10.1039/C3CP44316G

Other origins for the fluorescence modulation of single dye molecules in open-circuit and short-circuit devices
Jefri S. Teguh, Michael Kurniawan, Xiangyang Wu, Tze Chien Sum and Edwin K. L. Yeow
DOI: 10.1039/C2CP43284F

Roughening of Pt nanoparticles induced by surface-oxide formation
Tianwei Zhu, Emiel J. M. Hensen, Rutger A. van Santen, Na Tian, Shi-Gang Sun, Payam Kaghazchi and Timo Jacob
DOI: 10.1039/C2CP44252C

ZnO nanoparticle based highly efficient CdS/CdSe quantum dot-sensitized solar cells
Chunhui Li, Qingbo Meng and Bo Brummerstedt Iversen
DOI: 10.1039/C3CP50365H

Natural mineral tetrahedrite as a direct source of thermoelectric materials
Xu Lu and Donald T. Morelli
DOI: 10.1039/C3CP50920F

Attenuated total reflectance infrared spectroelectrochemistry at a carbon particle electrode; unmediated redox control of a [NiFe]-hydrogenase solution
Adam J. Healy, Philip A. Ash, Oliver Lenz and Kylie A. Vincent
DOI: 10.1039/C3CP00119A

Using waste Li ion batteries as cathodes in rechargeable Li–liquid batteries
Jinyoung Chun, Moonsik Chung, Jinwoo Lee and Youngsik Kim
DOI: 10.1039/C3CP00006K

Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes
ZhenHua Zeng, Mårten E. Björketun, Sune Ebbesen, Mogens B. Mogensen and Jan Rossmeisl
DOI: 10.1039/C3CP51099A

Molecular-level characterization of the structure and the surface chemistry of periodic mesoporous organosilicates using DNP-surface enhanced NMR spectroscopy
Wolfram R. Grüning, Aaron J. Rossini, Alexandre Zagdoun, David Gajan, Anne Lesage, Lyndon Emsley and Christophe Copéret
DOI: 10.1039/C3CP00026E

Critical solution behavior of poly(N-isopropyl acrylamide) in ionic liquid–water mixtures
Purnendu K. Nayak, Adam P. Hathorne and Harry Bermudez
DOI: 10.1039/C2CP44205A

Resonance Raman studies of excited state structural displacements of conjugated polymers in donor/acceptor charge transfer complexes
Adam J. Wise and John K. Grey
DOI: 10.1039/C2CP41748K

The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference
Friedrich Malberg, Alfonso S. Pensado and Barbara Kirchner
DOI: 10.1039/C2CP41878A

Resonant X-ray emission spectroscopy reveals d–d ligand-field states involved in the self-assembly of a square-planar platinum complex
Claudio Garino, Erik Gallo, Nikolay Smolentsev, Pieter Glatzel, Roberto Gobetto, Carlo Lamberti, Peter J. Sadler and Luca Salassa
DOI: 10.1039/C2CP42451G

Well-defined lipid interfaces for protein adsorption studies
Cristina Satriano, Sofia Svedhem and Bengt Kasemo
DOI: 10.1039/C2CP43254D

Charge localization increases chemical expansion in cerium-based oxides
Dario Marrocchelli, Sean R. Bishop, Harry L. Tuller, Graeme W. Watson and Bilge Yildiz
DOI: 10.1039/C2CP40754J

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Computational chemistry: predicting or understanding measurements?

23 Apr 2013

In my understanding, science is the search for answers. The validity of the research is then defined by the nature of the question.

Computational chemistry is a two-headed scientist, where one head is constantly trying to find cost-effective methods for screening molecular interactions, lock-and-key matches of drug candidates etc. While the other head is busy creating a theoretical model able to emulate nature as close as possible. Either head is plagued by the need to understand nature and benchmark against experimental data. The computational results must constantly be contrasted to experiments, as not to lose the contact with reality and be caught in the virtual world. This is highlighted in the excellent report by Vöhringer and Kirchner on the computing of vibrational spectra.

Martin Thomas and co-workers makes a thorough review of the field of calculating vibrational spectra, followed by an easily approached walk-through of the theory they use when generating vibrational spectra from MD simulations. Reading the paper, I must admit I gained high expectations as to the results. I have been away from the field a couple of years. So instead of the being impressed by the results, I was slightly disappointed, which is completely unfair. Not only does the work move from the static system and the harmonic approximation, it also takes us from the gas phase to solvated molecules. Well, the experimental data is not matched, but we are getting closer.

by Dr Thomas Just Sørensen

Read more details of this fascinating article which is part of the themed collection “Theory meets spectroscopy“:

Computing vibrational spectra from ab initio molecular dynamics
Martin Thomas, Martin Brehm, Reinhold Fligg, Peter Vöhringer and Barbara Kirchner
DOI: 10.1039/C3CP44302G

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Focussing on adatoms gives surprising results in study of CO2 interaction with catalyst

22 Apr 2013

A recent PCCP article by Zdenek Dohnálek and co-workers on the interaction of CO₂ with oxygen adatoms on rutile TiO₂ has been featured in Phys.org

Read the full article in Phys.org here…

Check out the fantastic artwork from Dohnálek’s group, which is featured on the front cover of Issue 17 of PCCP, and also in the Phys.org article.

Read their article in PCCP:

Interaction of CO2 with oxygen adatoms on rutile TiO2(110)
Xiao Lin, Zhi-Tao Wang, Igor Lyubinetsky, Bruce D. Kay and Zdenek Dohnálek
DOI: 10.1039/C3CP44040K

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The reach of surface plasmons

16 Apr 2013

Technology based on surface plasmon resonances and localised surface plasmon resonances is surging. And so is the research into SPR effects, see for instance the recent PCCP themed collection: Plasmonics and spectroscopy.

In this paper from University of Exeter, Thomas Read and co-workers determine the propagation of plasmon fields in biological media. They make as stack immunoglobulin molecules and determine the critical parameter (β for us who grew up with reading electron transfer literature) for a plasmonic gold surface and a gold nanoparticle. The numbers are 17.5 nm and 90 nm, respectively. As the number goes in the denominator in an exponential, this is a significant difference in the reach of the plasmon fields.

I find it enticing that, in a field dominated by physicists, a chemical approach using biomolecules is the experimentalists answer to measure the extent of the plasmon fields. By building a tower of molecules it is possible to see the step wise change in the read-out from the SPR platform. For a person outside the field, the paper contain an advert for the home-build LSPR platform the authors use in their experiments. The data from this set-up completely outshines the data from the commercial SPR platform.

If your curiosity has been aroused, the full paper is published in PCCP under the title:

Measurement of the localised plasmon penetration depth for gold nanoparticles using a non-invasive bio-stacking method
Thomas Read, Rouslan V. Olkhov and Andrew M. Shaw
DOI: 10.1039/C3CP50758K

by Dr Thomas Just Sørensen

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Liquid-crystalline glass boxes

15 Apr 2013

In the modern world of fast paced research and a stronger focus on when there is enough data for a paper, rather than when we are sure we know the subject under study, it is a pleasure to read the paper “Properties and self-assembled packing morphology of long alkyl-chained substituted polyhedral oligomeric silsesquioxanes (POSS) cages” from the lab of Professor Alan R. Bassindale. In this paper every rock has been turned and you can, either by scrutinizing the data, or by reading the paper, get introduced to polyhedral oligomeric silsesquioxane cages and the difference in packing between cages with a spacer group and without.

Ellen L. Heeley and co-workers take us through the investigation of the phases of two POSS cages, one with long alkyl chains directly affixes to the corners of the cages, and one where a flexible liner is introduced between the cage and the alkyl chain. A quite drastic effect in the packing of the alkyl chains in the molecular materials is found. There is no room in the cages with directly attached alkyl chains for the molecules to form an interdigitated alkyl layer in the structure. In the system where there is able room to interdigitate, a lamellar-like structure is obtained, with segregated layers of alkyl-grease and layers of glass-boxes.

To see the data first hand go to:

Properties and self-assembled packing morphology of long alkyl-chained substituted polyhedral oligomeric silsesquioxanes (POSS) cages
Ellen L. Heeley, Darren J. Hughes, Youssef El Aziz, Ian Williamson, Peter G. Taylor and Alan R. Bassindale
Phys. Chem. Chem. Phys., 2013, 15, 5518-5529.
DOI: 10.1039/C3CP44356F

by Dr Thomas Just Sørensen

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Speeding up your NMR data acquisition

15 Apr 2013

There has been an increase in the popularity and practical application of hyperpolarization NMR/MRI. One way to achieve high levels of nuclear spin polarization is based on the notion that as the temperature is reduced (characterized by the spin-lattice relaxation time, T₁), the equilibrium nuclear polarization will increase, according to the Boltzmann distribution. The main problem with this approach is the length of time it may take to approach thermal equilibrium at low temperatures, since nuclear relaxation times can become very long.

Now, scientists in the UK show that DTPA(diethylene triamine pentacetic acid)-chelated lanthanides can be used as spin-lattice relaxation T₁-shortening agents of nuclear spins, to expedite NMR data. Differential effects are seen with different lanthanides, with holmium and dysprosium causing the most relaxation, while gadolinium is ineffective at temperatures of 20 K and below.

Reducing the T₁ values of the relevant nuclei increases the rate at which data can be acquired, and this new method is hoped to have applications in routine chemical analysis, as well as in selected tissue metabolism studies that require only coarse spatial localization.

Read the full details of this exciting development:

Achievement of high nuclear spin polarization using lanthanides as low-temperature NMR relaxation agents
David T. Peat, Anthony J. Horsewill, Walter Kockenberger, Angel J. Perez Linde, David G. Gadian and John Robert Owers-Bradley
DOI: 10.1039/C3CP00103B

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Surprising insights on metallic clusters

10 Apr 2013

Table of contents image Between bulk metals and their individual atoms lies the murky world of metallic clusters. These often have unique properties, and understanding them is as challenging as it is interesting. Many properties are a direct function of cluster size, and provide important insights into the progression from individual atoms to bulk solids. It is therefore important to ascertain the exact size at which a particle ceases to be classified as a cluster and becomes a bulk solid. This moment can either be measured experimentally or calculated using a theoretical model.

Aluminium bridges the gap between monovalent and multivalent clusters, as it is monovalent as a single atom, but becomes trivalent with hybridized orbitals at larger cluster sizes. The exact cluster size at which this hybridisation occurs is still the matter of intense debate, with little coherence amongst the results of a large number of studies, both experimental and theoretical.

Melko and Castleman attempt to resolve this problem by conducting both a theoretical study and an experimental study using the angular distribution information obtained from photoelectron imaging. They then developed a calibration curve that allowed them to quantitatively compare their results, which were rather surprising. They suggest that the orbital hybridisation that indicates bulk behaviour begins to appear at cluster sizes as small as Al₃^–, which is considerably smaller than previously thought. The extent of the hybridisation then appears to oscillate as successive atoms are added to the cluster up to at least Al₆^–, suggesting the existence of a transition period between the monovalent and trivalent states, rather than a discrete threshold.

by Victoria Wilton

Read the full details of this fascinating PCCP article:

Photoelectron imaging of small aluminum clusters: quantifying s–p hybridization
Joshua J. Melko and A. W. Castleman
DOI: 10.1039/C3CP43158D

If you enjoyed this paper you may also be interested in the Nanoscale themed issue on Metallic clusters – please do take a look.

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Insights into co-doping of TiO2 for photocatalytic applications

10 Apr 2013

Jinlong Gong and co-workers provide novel insights into TiO₂ co-doping for photocatalytic applications in their recent PCCP paper.

Understanding Electronic and Optical Properties of Anatase TiO2 Photocatalysts co-doped with Nitrogen and Transition Metals

The group investigated the general trend of electronic properties of anatase TiO₂ photocatalysts co-doped with transition metals and nitrogen using first-principles density functional theory. They found that the absorption edges of TiO₂ are shifted to the visible-light region upon introduction of dopants, due to the reduced conduction band minimum and the formation of impurity energy levels in the band gap. They propose that co-doping systems such as (V, N), (Cr, N), and (Mn, N), which have impurity energy levels with significant bandwidths, are the most promising candidates for photovoltaic applications in the visible light range.

Read this HOT article today:

Understanding Electronic and Optical Properties of Anatase TiO2 Photocatalysts co-doped with Nitrogen and Transition Metals
Qingsen Meng, Tuo Wang, Enzuo Liu, Xinbin Ma, Qingfeng Ge and Jinlong Gong
DOI: 10.1039/C3CP51476E

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Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes

05 Apr 2013

Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes

Guntram Rauhut, Emil Roduner and co-workers from the University of Stuttgart have studied the hydrogen storage potential dodecahydro-closo-dodecaborane units using both theoretical and experimental approaches. They address important issues concerning the thermodynamics of optimised hydrogen storage.

Read this HOT article today:

Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes
Lucia Dienberg, Julia Haug, Guntram Rauhut and Emil Roduner
DOI: 10.1039/C3CP43848A

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Electron transfer, enzyme electrodes and biofuel cells

05 Apr 2013

Paul Kavanagh and Dónal Leech review methods that aid the development of glucose oxidising enzyme electrodes and their application as continuous-use anodes in biofuel cells in their recent PCCP Perspective. They focus on the rational design of mediators, based on osmium redox complexes, but also give an overview of the performance of enzyme electrodes.

Read this excellent Perspective article today:

Mediated electron transfer in glucose oxidising enzyme electrodes for application to biofuel cells: recent progress and perspectives
Paul Kavanagh and Dónal Leech
DOI: 10.1039/C3CP44617D

Mediated electron transfer in glucose oxidising enzyme electrodes for application to biofuel cells: recent progress and perspectives

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PCCP Blog

Archive for the ‘Hot Article’ Category

PCCP Communications: fast publication of high impact research

Computational chemistry: predicting or understanding measurements?

Focussing on adatoms gives surprising results in study of CO2 interaction with catalyst

The reach of surface plasmons

Liquid-crystalline glass boxes

Speeding up your NMR data acquisition

Surprising insights on metallic clusters

Insights into co-doping of TiO2 for photocatalytic applications

Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes

Electron transfer, enzyme electrodes and biofuel cells

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