PCCP Blog

Bursaries for travel to IUPAC 2013 congress – apply this week!

22 Apr 2013

The RSC are delighted to be able to provide £400 bursaries for ten UK-based PhD student and early career researcher members to participate in the 44^th IUPAC World Chemistry Congress in Istanbul, Turkey, between the 11^th and 16^th August 2013.

The main topic of this year’s congress is “Clean Energy Through Chemistry”. Speakers include Daniel Nocera from Harvard and Martin Quack from ETH Zurich. For more details, please see http://www.iupac2013.org/.

To apply for this grant, please complete the application form (my.rsc.org/content/images/Science/IUPAC-application.pdf) and include a copy of your CV by noon on Friday the 26^th April. Applications should be sent to science@rsc.org. Please note that the registration deadline for IUPAC 2013 is the 30^th April. Members wishing to apply for an RSC grant will also need to register for the congress via the IUPAC 2013 website (http://www.iupac2013.org/abstract_submissions.asp).

If you have any questions, please don’t hesitate to email science@rsc.org.

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

22 Apr 2013

By Rowan Frame, Commissioning Editor.

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

By Heather Montgomery, Deputy Editor.

Thomas Just Sørensen is a guest web-writer for PCCP. He is currently a post-doctoral researcher at the University of Copenhagen, Denmark.

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

By Heather Montgomery, Deputy Editor.

Thomas Just Sørensen is a guest web-writer for PCCP. He is currently a post-doctoral researcher at the University of Copenhagen, Denmark.

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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“The free energy landscape: from folding to cellular function”

15 Apr 2013

By Heather Montgomery, Deputy Editor.

PCCP themed issue: The free energy landscape: from folding to cellular function

Guest Editors: Ruth Nussinov (National Cancer Institute, SAIC-Frederick, and Tel Aviv University) and Peter Wolynes (Rice University)

Submission Deadline: 7th October 2013

PCCP is delighted to announce a high-profile themed issue ‘The free energy landscape: from folding to cellular function’. The themed issue will be published in Physical Chemistry Chemical Physics (PCCP) in 2014. It will receive great exposure, and get significant promotion.

In 1991, Frauenfelder, Sligar and Wolynes proposed the free energy landscape description for the ensemble of folded protein states. The free energy landscape’s funnel-like shape indicated that folding is driven by the hydrophobic effect; that proteins can populate a large number of conformational substates; and that strong energetic conflicts are minimized in the most populated, native states, satisfying the principle of minimal frustration.

Eight years later, Nussinov and her colleagues suggested that this concept can help explain protein function, including functional binding events, aggregation, catalysis, allostery, and signalling across the cell, via ‘conformational selection and population shift’. Population shift emphasized that all conformational substates pre-exist, and that evolution has exploited them for function. Population shift is now broadly recognized as the origin of allostery, and thus of signaling across multimolecular complexes; pathways and the entire cellular network. The propagation pathways may help explain the effects of allosteric, gain-of-function mutations.

This themed issue aims to underscore the linkage between fundamental physicochemical principles to the cellular network, regulation, function and misfunction in disease.

The issue will broadly cover research relating the free energy landscape to function including:

Protein and RNA folding, allostery, the shift in the equilibrium between the inactive and active protein states as governed by the cellular environment, and catalysis
How the free energy concept can account for signalling, from the extracellular environment, through the cytoplasm to turn genes ON and OFF, and for network rewiring
How the landscape description can help in understanding drug resistant mutations and in allosteric drug discovery

Manuscripts can be submitted in any reasonable format using our online submissions service. Submissions should be high quality manuscripts and will be subject to rigorous peer review.

Please indicate upon submission that your manuscript is intended for this themed issue.

The deadline for submissions to the themed issue is 7th October 2013, although submissions before this date are of course welcomed.

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Speeding up your NMR data acquisition

15 Apr 2013

By Heather Montgomery, Deputy Editor.

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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Astrochemistry of Dust, Ice and Gas: call for papers

12 Apr 2013

By Rowan Frame, Commissioning Editor.

PCCP themed issue: call for papers

PCCP themed issue: Astrochemistry of Dust, Ice and Gas
Guest Editor: Wendy Brown (University of Sussex)

PCCP is delighted to announce a high-profile themed issue ‘Astrochemistry of Dust, Ice and Gas’. It is our pleasure to invite you to submit an original research article for this themed issue.

The themed issue will be published in Physical Chemistry Chemical Physics (PCCP) in 2014. It will receive great exposure, and get significant promotion, including promotion at Faraday Discussion 168, which will also cover the astrochemistry of dust, ice and gas, in April 2014, Leiden, The Netherlands.

PCCP is a high-impact, community spanning, international journal publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry.

Deadline for Submissions: 27^th September 2013

Manuscripts can be submitted in any reasonable format using our online submissions service
Submissions should be high quality manuscripts of original, unpublished research and must contain new physical insight
Communications and full papers can be submitted for consideration, which will be subject to rigorous peer review
Please indicate upon submission that your manuscript is intended for this themed issue

Please contact the PCCP Editorial Office to let us know you plan to contribute an article.

The young interdisciplinary science of Astrochemistry, lying at the interface of Astronomy, Astrophysics, Physics and Chemistry, has become a critical science in not only elucidating the products, mechanisms and rates of the chemistry that dominates the Universe but also for determining the physical properties of the molecular gas clouds that form stars and planets. Therefore, it is timely to publish a themed collection in PCCP on this emerging and exciting area of research. It is envisaged that the themed collection will bring together work from leading computational and experimental scientists, astronomers, chemists and biologists that addresses the cyclic role of dust in the chemical evolution of the Universe.

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Surprising insights on metallic clusters

10 Apr 2013

By Heather Montgomery, Deputy Editor.

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

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

By Rowan Frame, Commissioning Editor.

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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Bursaries for travel to IUPAC 2013 congress – apply this week!

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

Top ten most accessed articles in February

The reach of surface plasmons

Liquid-crystalline glass boxes

“The free energy landscape: from folding to cellular function”

Speeding up your NMR data acquisition

Astrochemistry of Dust, Ice and Gas: call for papers

Surprising insights on metallic clusters

Insights into co-doping of TiO2 for photocatalytic applications

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