PCCP Blog

This week’s HOT articles

27 Jan 2014

By Katherine Dunn, Publishing Assistant.

Take a look at this week’s HOT articles, which are free to access for a limited time:

Current challenges in atomistic simulations of glasses for biomedical applications
Antonio Tilocca
DOI: 10.1039/C3CP54913E, Perspective

In situ X-ray powder diffraction studies of hydrogen storage and release in the Li–N–H system
Joshua W. Makepeace, Martin O. Jones, Samantha K. Callear, Peter P. Edwards and William I. F. David
DOI: 10.1039/C4CP00087K, Paper

Lipid charge regulation of non-specific biological ion channels
Vicente M. Aguilella, Carmina Verdiá-Báguena and Antonio Alcaraz
DOI: 10.1039/C3CP54690J, Perspective

Ultrafast polyene dynamics: the ring opening of 1,3-cyclohexadiene derivatives
Brenden C. Arruda and Roseanne J. Sension
DOI: 10.1039/C3CP54767A, Perspective

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Centrifuge spectroscopy probes extreme rotational states: PCCP article in Chemistry World

21 Jan 2014

By Katherine Dunn, Publishing Assistant.

A new spectroscopic technique for studying electronically excited molecules at very high angular momentum has been developed and tested by scientists in Canada.

The team, from the University of British Columbia, headed by Valery Milner, have used an optical centrifuge to excite oxygen to rotational states that otherwise can’t be reached. An optical centrifuge combines two laser pulses to create an intense electric field which undergoes angular acceleration to drive molecules into the remarkable angular momentum states. The super rotation state reached for oxygen in the study is equivalent to heating the molecule to 50,000K, a temperature that is too hot for the molecule to survive. A spectroscopic technique called resonance-enhanced multi-photon ionisation was combined with the centrifuge and by carefully controlling and calibrating the rotational speed of the centrifuge a spectrum can be viewed as a two-dimensional function of photon energy and angular momentum.

‘It greatly simplifies the spectra,’ says Aleksey Korobenko, the lead scientist on this study. ‘Even when the photon energy branches are overlapping, you can track one by one the rotational peaks which you can’t otherwise separate out.’

Interested to know more?

Read the full article by Rachel Wood in Chemistry World here…

Read the article in PCCP:

Rotational spectroscopy with an optical centrifuge
Aleksey Korobenko, Alexander A. Milner, John W. Hepburn and Valery Milner
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP54598A, Paper

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This week’s HOT articles

20 Jan 2014

By Katherine Dunn, Publishing Assistant.

Take a look at this week’s HOT articles, which are free to access for a limited time:

Exploring and rationalising effective n-doping of large area CVD-graphene by NH3
G. V. Bianco, M. Losurdo, M. M. Giangregorio, P. Capezzuto and G. Bruno
DOI: 10.1039/C3CP54451F, Paper

Electronic and magnetic structures of coronene-based graphitic nanoribbons
Acrísio Lins de Aguiar, Aldilene Saraiva-Souza, Zachary Bullard, Dayvison Weber Maia, Antônio Gomes Souza Filho, Eduardo Costa Girão and Vincent Meunier
DOI: 10.1039/C3CP54496F, Paper

Gd3+ spin labeling for distance measurements by pulse EPR spectroscopy
Daniella Goldfarb
DOI: 10.1039/C3CP53822B, Perspective

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This week’s HOT articles

13 Jan 2014

By Katherine Dunn, Publishing Assistant.

Take a look at this week’s HOT articles, which are free to access for a limited time:

Principles of phosphorescent organic light emitting devices
Boris Minaev, Gleb Baryshnikov and Hans Agren
DOI: 10.1039/C3CP53806K, Perspective

Harvesting UV photons for solar energy conversion applications
Mateusz Wielopolski, Katharine E. Linton, Magdalena Marszałek, Murat Gulcur, Martin R. Bryce and Jacques E. Moser
DOI: 10.1039/C3CP54914C, Paper

Molecular mobility on graphene nanoribbons
M. Jafary-Zadeh, C. D. Reddy and Y.-W. Zhang
DOI: 10.1039/C3CP54095B, Paper

Water balance model for polymer electrolyte fuel cells with ultrathin catalyst layers
Karen Chan and Michael Eikerling
DOI: 10.1039/C3CP54849J, Paper

Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane
C. J. Cobos, L. Sölter, E. Tellbach and J. Troe
DOI: 10.1039/C3CP54274B, Paper

The influence of transition metal oxides on the kinetics of Li2O2 oxidation in Li–O2 batteries: high activity of chromium oxides
Koffi P. C. Yao, Yi-Chun Lu, Chibueze V. Amanchukwu, David G. Kwabi, Marcel Risch, Jigang Zhou, Alexis Grimaud, Paula T. Hammond, Fanny Bardé and Yang Shao-Horn
DOI: 10.1039/C3CP53330A, Paper

The benzoic acid–water complex: a potential atmospheric nucleation precursor studied using microwave spectroscopy and ab initio calculations
Elijah G. Schnitzler and Wolfgang Jäger
DOI: 10.1039/C3CP54486A, Paper

Comparative dynamics of the two channels of the reaction of D + MuH
F. J. Aoiz, J. Aldegunde, V. J. Herrero and V. Sáez-Rábanos
DOI: 10.1039/C3CP53908C,

Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution
Momir Mališ, Yohan Loquais, Eric Gloaguen, Christophe Jouvet, Valérie Brenner, Michel Mons, Ivan Ljubić and Nađa Došlić
DOI: 10.1039/C3CP53953A, Communication

Attosecond imaging
Marc J. J. Vrakking
DOI: 10.1039/C3CP53659A, Perspective

Optimizing nanoporous materials for gas storage
Cory M. Simon, Jihan Kim, Li-Chiang Lin, Richard L. Martin, Maciej Haranczyk and Berend Smit
DOI: 10.1039/C3CP55039G, Paper

Conformer-selective photoelectron spectroscopy of α-lactalbumin derived multianions in the gas phase
Matthias Vonderach, Marc-Oliver Winghart, Luke MacAleese, Fabien Chirot, Rodolphe Antoine, Philippe Dugourd, Patrick Weis, Oliver Hampe and Manfred M. Kappes
DOI: 10.1039/C3CP54596B, Paper

Contribution of hydrogen bonding to charge-transfer induced surface-enhanced Raman scattering of an intermolecular system comprising p-aminothiophenol and benzoic acid
Yue Wang, Wei Ji, Zhi Yu, Ran Li, Xu Wang, Wei Song, Weidong Ruan, Bing Zhao and Yukihiro Ozaki
DOI: 10.1039/C3CP54856B, Paper

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High performance computing in the chemistry of materials collection

09 Jan 2014

By Heather Montgomery, Deputy Editor.

PCCP themed collection: High performance computing in the chemistry of materials

Guest Editors: Richard Catlow and Scott Woodley (University College London)

PCCP is delighted to announce the high-profile themed web collection on ‘High performance computing in the chemistry of materials’. It is our pleasure to invite submissions for this collection.

Accepted articles will be published in Physical Chemistry Chemical Physics (PCCP) as and when they are ready, with a web collection prepared in 2014.

Deadline for Submissions: 17th March 2014

The applications of high performance computing (HPC) now play a major role in almost all areas of chemistry, but they are particularly effective in the field of materials chemistry. HPC is now being used in an increasingly predictive manner in modelling the structures (both surface and bulk), properties and reactivity of materials; and modelling techniques are now widely used in a complementary manner with experiments.

The collection will highlight the current state-of-the-art in the field by focussing on the following applications areas:

Energy materials
Surface Structures and properties
Reactivity and catalysis
Nano- and defect Chemistry
Biomaterials
Electronic materials
Soft Matter and porous materials

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 collection.

The deadline for submissions to the collection is 17th March 2014, though submissions before this date are of course welcomed.

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PCCP themed issue: Organic Field Effect Transistors

07 Jan 2014

By Heather Montgomery, Deputy Editor.

PCCP themed issue: Organic Field Effect Transistors

Guest Editors: Zhenan Bao (Stanford University), Antonio Facchetti (Northwestern University), Wenping Hu (Chinese Academy of Sciences), K. Krishnamoorthy (CSIR-National Chemical Laboratory-Pune)

PCCP is delighted to announce a high-profile themed issue ‘Organic Field Effect Transistors’. It is our pleasure to invite you to submit an original research article for this themed issue.

Deadline for Submissions: 2^nd June 2014

The promise of low cost and flexible transistors has encouraged research groups to explore many avenues and resulted in organic field effect transistors (OFETs) with device efficiencies comparable to amorphous silicon based devices. Nonetheless many questions remain about various aspects of underlying physical chemistry of such devices:

The vast majority of research on OFETs has focused on developing the semiconductors, with relatively little effort devoted to identifying a dielectric that would also ameliorate the device efficiency. The interaction between the semiconductor and the dielectric is crucial, yet it remained unexplored until very recently.
Additional insight into the interaction between the radicals of the semiconductor with the dielectric could lead to fabrication of OFETs with low operating voltages which would be better suited to large scale commercialisation.
A few initial reports show that limited doping can have a positive impact on device performance. Understanding the magnitude of doping and the concurrent band edge modulation would be useful to fabricate highly efficient OFETs.
The exploration of electrolytes to identify the nature of ions required as the dielectric and its diffusion could open a new area of research.
Flurocarbon containing semiconductor based OFETs have been widely demonstrated to be n-type transistors: understanding the underlying mechanism for this phenomenon could lead to new and exciting developments in the field.

This themed issue in PCCP aims to provide new physical chemistry insights into these and other questions, providing a better understanding of how and why current devices function. Such knowledge and understanding will be essential in the quest to further enhance the efficiency of OFETs.

Further information:

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 the 2^nd June 2014, although submissions before this date are of course welcomed.
Accepted papers will be published online as soon as they are ready, to avoid any delay.

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Insights into “carbon bonds” highlighted

06 Jan 2014

By Heather Montgomery, Deputy Editor.

Schematic of proposed "carbon bond" The work of PCCP Advisory Board member Professor Elangannan Arunan on noncovalent bonding interactions has been highlighted in the latest Edition of Chemical & Engineering News. The so-called “carbon bonds” have been suggested as the force behind the hydrophobic effect.

You can find the full details of this fascinating research here:

The X–CY (X = O/F, Y = O/S/F/Cl/Br/N/P) ‘carbon bond’ and hydrophobic interactions
Devendra Mani and E. Arunan
DOI: 10.1039/C3CP51658J

The C&EN article also discusses the important work of Professor T. N. Guru Row’s group which very recently appeared in Chemical Communications on X-ray data which provides experimental evidence of the effect:

Experimental evidence for ‘carbon bonding’ in the solid state from charge density analysis
Sajesh P. Thomas, Mysore S. Pavan and T. N. Guru Row
DOI: 10.1039/C3CC47226D

And while you are at it, check out the PCCP Perspective by Peter Politzer et al. which provides an overview of this area:

Halogen bonding and other σ-hole interactions: a perspective
Peter Politzer, Jane S. Murray and Timothy Clark
DOI: 10.1039/C3CP00054K

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When Is A Hydrogen Atom Not A Hydrogen Atom? When It’s Pretending To Be A Coinage Metal!

06 Jan 2014

By Heather Montgomery, Deputy Editor.

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

Hydrogen demonstrates a staggering variation in its interactions with other materials. When it encounters metals, the norm is for it to dissociate and then chemisorb as atoms carrying a negative charge. It has already been established that this is not the case when hydrogen chemisorbs onto gold. It can chemically mimic gold atoms in clusters as gold has a high electron affinity and is isoelectronic to cationic hydrogen. Vetter et al. have conducted a study to determine whether this behaviour extends to the other coinage metals, despite their lower electron affinities.

The group employed high level calculations to predict the molecular orbitals of both the pure metal clusters and those where one of the metal atoms was replaced by hydrogen. They also recorded photoelectron spectra of the clusters so that their theoretical results might be backed by experimental findings, thus enabling a more thorough interpretation.

Their results are interesting, suggesting that although the charge on the hydrogen atom remains negative as one would expect at lower electron affinities, the structure of the cluster remains unperturbed, as in the gold case, when the original metal cluster is sufficiently large. This naturally leads to speculation about the comparative reactivity of these monohydride clusters, and the authors’ findings on the subject are eagerly awaited.

by Victoria Parkes

Read the full story here:

Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydride clusters
Karsten Vetter, Sebastian Proch, Gerd. F. Ganteför, Swayamprabha Behera and Puru Jena
DOI: 10.1039/C3CP53561D

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Imaging molecular dynamics – PCCP themed collection, Issue 2

23 Dec 2013

By Katherine Dunn, Publishing Assistant.

Graphical abstract: Front cover PCCP is delighted to present its current issue which includes an excellent collection of articles on the theme of Imaging molecular dynamics, Guest Edited by Mike Ashfold and David Parker. Read their editorial to find out more about some of the latest developments in this exciting field.

The outside front cover features a A velocity map imaging study of the photodissociation of the Ã state of ammoniaby Javier D. Rodríguez, Marta G. González, Luis Rubio-Lago and Luis Bañares.

Imaging molecular dynamics themed collection features a broad range of Papers and Communications and features the following Perspective articles:

Velocity map imaging of ion–molecule reactions
Roland Wester
DOI: 10.1039/C3CP53405G

Fast sensors for time-of-flight imaging applications
Claire Vallance, Mark Brouard, Alexandra Lauer, Craig S. Slater, Edward Halford, Benjamin Winter, Simon J. King, Jason W. L. Lee, Daniel E. Pooley, Iain Sedgwick, Renato Turchetta, Andrei Nomerotski, Jaya John John and Laura Hill
DOI: 10.1039/C3CP53183J

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Rewarding Excellence, Gaining recognition

16 Dec 2013

By Katherine Dunn, Publishing Assistant.

Up to £5,000 prize money

The Royal Society of Chemistry’s Prizes and Awards recognise achievements by individuals, teams and organisations in advancing the chemical sciences. There are over 80 Prizes and Awards available covering all areas of the chemical sciences.

You still have time to make your nomination before the deadline on 15th January 2014

As well as the cash prize of up to £5,000 and an inscribed medal , all Prize and Award winners are given the opportunity to present their work to the wider community by giving lectures at several universities around the UK.

Prizes are available in the categories various categories, including Biosciences, Environment, Sustainability and Energy, Materials Chemistry, Physical Chemistry and Industry & Technology.

Please nominate someone or be nominated by a Royal Society of Chemistry member by visiting

http://www.rsc.org/ScienceAndTechnology/Awards/2014-RSC-Prizes-Awards.asp

“The publicity associated with my RSC Award resulted in the increased recognition for all my great colleagues who contributed and supported this programme over the years.” Monica Papworth

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This week’s HOT articles

Centrifuge spectroscopy probes extreme rotational states: PCCP article in Chemistry World

This week’s HOT articles

This week’s HOT articles

High performance computing in the chemistry of materials collection

PCCP themed issue: Organic Field Effect Transistors

Insights into “carbon bonds” highlighted

When Is A Hydrogen Atom Not A Hydrogen Atom? When It’s Pretending To Be A Coinage Metal!

Imaging molecular dynamics – PCCP themed collection, Issue 2

Rewarding Excellence, Gaining recognition

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