Merry Christmas from the PCCP team!

We have had another record breaking year in 2010, with submissions continuing to rise, our biggest volume to date and our Impact Factor now leads the way with general physical chemistry journals.

Cover imagePlease take a look at our New Year Editorial for 2011 and we invite you to submit some of your best work for publication in PCCP this year.

We thank all of our authors, Board members, readers and referees for their valuable support, it is you that has achieved this great success! We look forward to working with you in the future to build on our achievements.

Wishing you a Merry Christmas and all the best for the New Year!

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Exploring exciplex forming donor–acceptor systems

‘HOT’ paper – magnetic field effects

In this paper, the magnetic field effects on the exciplex and locally excited fluorophore emission are explored. The results confirm reversibility in the excited state and the novel three-state model is also used to rationalize the extent of the magnetic field effects for different energetic situations.

magnetic field effectsComparing the experimental emission bands with those predicted by the model, a semi-quantitative picture of the magnetic field effect has been developed.

Magnetic field effects on exciplex-forming systems: the effect on the locally excited fluorophore and its dependence on free energy
Daniel R. Kattnig, Arnulf Rosspeintner and Günter Grampp
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01517B

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Calculating molecular properties of any element

ab initio calculation‘HOT’ Perspective article

A complete computational approach for calculating molecular properties involving any element in the periodic table

This article accounts some of the recent advances in the development of ab initio methods for the calculation of molecular response properties, involving electric, magnetic, and geometric perturbations.

Feature article
The ab initio calculation of molecular electric, magnetic and geometric properties
Radovan Bast, Ulf Ekström, Bin Gao, Trygve Helgaker, Kenneth Ruud and Andreas J. Thorvaldsen
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01647K

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In situ mapping of zeolite ZSM-5 crystals

‘HOT’ paper – using confocal fluorescence microscopy to view zeolite crystals

Bert  Weckhuysen and Lukasz Karwacki have combined UV-Vis/confocal fluorescence micro-spectroscopy to allow in situ mapping of the template decomposition process in large zeolite ZSM-5 crystals.

zeolite
New insight in the template decomposition process of large zeolite ZSM-5 crystals: an in situ UV-Vis/fluorescence micro-spectroscopy study

Lukasz Karwacki and Bert M. Weckhuysen
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP02220A

Seeing small differences in the diffusion rate of the molecules by confocal fluorescence microscopy in the porous catalyst body allowed visualization of the internal architecture of zeolite crystals and confirmed the presence of a 90 degree intergrowth structure within large ZSM-5 crystals.

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New insights into fundamental chemical reactivity

chemical reactivityThe hydrogen exchange reaction H + H2 -> H2 + H is the simplest neutral bimolecular reaction and for nearly a century has been a benchmark for studying reaction dynamics.

Scientists have now measured differential cross sections (DCSs) for the reaction H + D2 -> HD + D, which has enabled them to fill many of the gaps in our basic understanding of chemical reactivity.

Differential cross sections for H + D2 → HD(v′ = 2, j′ = 0,3,6,9) + D at center-of-mass collision energies of 1.25, 1.61, and 1.97 eV
Nate C.-M. Bartlett, Justin Jankunas, Tapas Goswami, Richard N. Zare, Foudhil Bouakline and Stuart C. Althorpe
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP02460K

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New insight into HIV-1 protein

A PCCP paper from Issue 1, 2011 has featured on the science forum Physorg.com.

In the research, new observations of the pH responsive folding of a membrane proximal HIV peptide provides a new insight into HIV membrane fusion.

HIV proteinRead the Physorg.com article or go straight t the PCCP paper:

Autonomous folding in the membrane proximal HIV peptide gp41659–671: pH tuneability at micelle interfaces
Craig R. Gregor, Eleonora Cerasoli, Paul R. Tulip, Maxim G. Ryadnov, Glenn J. Martyna and Jason Crain
Phys. Chem. Chem. Phys., 2011, 13, 127-135

We encourage you to check out the rest of the great articles featured in the first issue of 2011.

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Fluorine chemistry collection

To celebrate the 10th anniversary of the RSC Fluorine Interest group we have published a web themed issue on fluorine chemistry, Guest Edited by Veronique Gouverneur.

The collection includes articles from across several RSC journals, including this paper from PCCP:

Chemical reactions inside structured nano-environment: SN2 vs. E2 reactions for the F + CH3CH2Cl system
Josefredo R. Pliego Jr.
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01182G

View the whole collection today!

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Breaking news for the CO bond

Scientists have pinpointed the moment that the CO bond, the strongest bond of any diatomic molecule, breaks when oxidised by a gold catalyst.

goldUntil now, research has only focussed on the catalysts’ active site and not on the reaction mechanisms. Graham Hutchings, Albert Carley and colleagues at the University of Cardiff have investigated the reaction mechanism occurring on a Au/Fe2O3 catalyst and found that CO dissociates at ambient temperature when co-adsorbed with O2.

The oxidation of CO gives a surprising result on a gold catalyst as the CO bond being broken is counter-intuitive since it is the strongest diatomic bond,’ says Hutchings.

Read the rest of the Chemistry World article

View the PCCP paper:

CO bond cleavage on supported nano-gold during low temperature oxidation
Albert F. Carley, David J. Morgan, Nianxue Song, M. Wyn Roberts, Stuart H. Taylor, Jonathan K. Bartley, David J. Willock, Kara L. Howard and Graham J. Hutchings
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/c0cp01852j

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Zigzag graphene nanoribbons

zizzag nanoribbonsHOT’ paper – read it now

The electronic transport properties based on the structures of an epoxy-pair chain on zigzag graphene nanoribbons are investigated.

I–V characteristics indicate that this graphene oxide can display the phenomenon of negative differential resistance (NDR) and may provide great potential applications in nanoelectronics by using modified graphene materials.

Negative differential resistance in oxidized zigzag graphene nanoribbons
Min Wang and Chang Ming Li
Phys. Chem. Chem. Phys., 2011, Advance Article
DOI: 10.1039/C0CP00828A

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Simulating molecular shuttles

‘HOT’ paper – investigating a molecular shuttle with nano-technological applications

simulating a molecular shuttleMolecular dynamics simulations and DFT calculations support experimental observations providing some insights into mechanical and electronic properties of a molecular shuttle working in acetonitrile solution.

Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments
Giordano Mancini, Costantino Zazza, Massimiliano Aschi and Nico Sanna
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01773F

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