Archive for May, 2012

Physical Organic Chemistry conference – registration now open!

Registration for 21st IUPAC International Conference on Physical Organic Chemistry (ICPOC 21) is now open!

Be sure of your place at this key event to discuss the current state of the art, the development and the future of physical organic chemistry – and also benefit from the fantastic savings currently available:

Early bird discount – £50 saving on the standard fee

Member rate – available to RSC members

Student rate – available to undergraduates and postgraduates on a full time course

Bursaries – a limited number offered to students and younger members of the RSC in
   the early stages of their career – worth £150, so check your eligibility.

You can also have your own poster abstract space at the meeting – submit your abstract

Registration is quick and simple via our online booking system

Don’t miss the early bird registration, poster abstract submission and bursary application deadline of 13 July 2012

We would like to thank Syngenta and Oxford University Press for their sponsorship of ICPOC21.

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PCCP themed issue: Plasmonics and Spectroscopy

PCCP themed issue: Plasmonics and Spectroscopy

Guest Editors: Pablo Etchegoin (Victoria University of Wellington, New Zealand), Richard Van Duyne (Northwestern University, USA)

PCCP is delighted to announce the high-profile themed issue ‘Plasmonics and Spectroscopy”. It is our pleasure to invite you to submit an article for this themed issue.

The themed issue will be published in PCCP in 2013. It will receive great exposure, and get significant promotion.

Deadline for Submissions: 1st November 2012

The symbiosis between plasmonics and spectroscopy has seen an enormous progress in the last ten years. The ability to produce tailor-made plasmonic substrates to enhance different types of spectroscopic signals (from small changes in optical absorption in surface-plasmon resonance spectroscopy, to controlled nano-gaps for single molecule detection in SERS) is ever increasing in breadth and sophistication. This experimental progress is accompanied and supplemented by large amount of theoretical work, which is aimed at understanding the enhancement factors, propagation, localisation, and coupling of plasmon resonances in nano-structures. This issue will cover all aspects (experimental and theoretical) where plasmonics is used as an aid to optical spectroscopy in its broadest definition.

Topics covered by this themed issue include:
• Surface plasmon resonance spectroscopy (SPR)
• Surface-enhanced fluorescence (SEF)
• Surface-enhanced Raman scattering (SERS)
• Design and characterisation of plasmonic structures for spectroscopy
• Theoretical aspects of plasmonics for spectroscopy
• Biological applications
• Applied topics of ultra-sensitive spectroscopy via plasmonics.

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.

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Enhancing fingerprints with electrochromism

Scientists in the UK have developed a method to enhance latent fingerprints on metal surfaces using electrochromism, a process that causes a colour change when a charge is applied. 

The type of fingerprints that we are most familiar with from forensic shows on television are called ‘latent’ fingerprints. These are prints that are not visible to the naked eye and need enhancing to be seen, usually with methods such as dusting with powder or fuming with cyanoacrylate (superglue). Unfortunately, these methods do not work so well on metal surfaces and since many crimes nowadays involve metal objects, such as door handles, guns, bullets and knives, for example, it is important to find a technique with a greater recovery rate. 

Most latent fingerprints are caused by secretions from one of two types of sweat glands: eccrine glands found on the hands, or sebaceous glands found on the face. In general, fingerprint development techniques rely on the interaction between the chosen reagent and the fingerprint deposit on the surface, such as an amino acid in the sweat. ‘This strategy is vulnerable to loss of fingerprint deposit due to environmental exposure,’ says Robert Hillman from the University of Leicester, who led the research. ‘We adopt a complementary strategy and use the fingerprint deposit as an insulating mask, such that the reagent – an electrochromic polymer – is deposited only on the bare metal surface.’

Enhanced latent fingerprint

Scientists can see latent fingerprints on metallic surfaces by depositing the electrochromic polymer PEDOT onto the metal and applying a potential

Hillman and colleagues used a conducting polymer called PEDOT (poly(3,4-ethylenedioxythiophene)) to fill the spaces between the fingerprint ridge details, creating a negative image of the print. PEDOT has electrochromic properties, and by varying the colour and optical density between the fingerprint and the surface using an applied potential, a high level of detail can be achieved. 

‘This is an excellent example of a different approach to what is an age-old problem,’ comments Paul Kelly, a synthetic chemist with experience in developing new fingerprint reagents from Loughborough University, UK. ‘Not only does it show promise in itself, it also illustrates how important it is for all strands of chemistry to think how they can potentially address the issue.’ 

The next step is for the new technique to gain acceptance within the user community, by demonstrating its greater performance against current methods. Hillman also hopes to extend the work to other metals and other electrochromic materials, in effect to design a ‘kit’ for the user so that the right combination of electrochromic material and metal can be used for the best result. He adds: ‘A more interesting prospect is that colour brings a new dimension to fingerprint analysis, since conventional methods involve the analysis of black and white images.’ 

Electrochromic enhancement of latent fingerprints by poly(3,4-ethylenedioxythiophene)
A. Robert Hillman and Rachel M Brown
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP40733G

Read the original article at Chemistry World

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PCCP Themed issue on Electronic Structure Theory is now online!

OFC_21

IFC_21 

We are pleased to announce the online publication of our PCCP themed issue on Fragment and localized orbital methods in electronic structure theory.

The issue was Guest Edited by Gregory J. O. Beran from the University of California and So Hirata from the University of Illinois at Urbana-Champaign

This themed issue on Fragment and localized orbital methods in electronic structure theory contains a broad range of articles including the following Perspectives:

 Take a look at the issue today!

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Zeal for zeolites: an article collection

Photo of a zeoliteZeolites are truly fascinating materials, first noted in the 18th century they were recognized for their interesting ability to release steam when heated. Today around 3 million tons of natural zeolite are mined for commercial use each year. Zeolites have found applications in agriculture, construction, heating, refrigeration, nuclear energy, in the petrochemical industry, as detergents and cat litter!

Unsurprisingly these materials have sparked the interest of scientists around the world since their discovery, resulting in the creation of a vast number of unique zeolitic frameworks and pushing the boundaries of chemical understanding.

The articles below have been made free to access until 8th June to give you a sample of the high impact, cutting edge research being carried out in the exciting world of zeolites!

Click here for the full list of free articles

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PCCP Editor’s choice: Theoretical chemistry

Professor Charusita ChakravartyPhysical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Charusita Chakravarty, an expert in the field of theoretical chemistry with a particular interest in modelling liquids, has picked her favourite articles recently published in this area in PCCP.

JOurnal cover imagePublishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

Read Professor Chakravarty’s Editor’s choice selection  today:

Multiscale modeling of soft matter: scaling of dynamics
Dominik Fritz, Konstantin Koschke, Vagelis A. Harmandaris, Nico F. A. van der Vegt and Kurt Kremer
DOI: 10.1039/C1CP20247B

Study of the ST2 model of water close to the liquid–liquid critical point
Francesco Sciortino, Ivan Saika-Voivod and Peter H. Poole
DOI: 10.1039/C1CP22316J

Conditional reversible work method for molecular coarse graining applications
Emiliano Brini, Valentina Marcon and Nico F. A. van der Vegt
DOI: 10.1039/C0CP02888F

Influence of water–protein hydrogen bonding on the stability of Trp-cage miniprotein. A comparison between the TIP3P and TIP4P-Ew water models
Dietmar Paschek, Ryan Day and Angel E. García
DOI: 10.1039/C1CP22110H

Water under temperature gradients: polarization effects and microscopic mechanisms of heat transfer
Jordan Muscatello, Frank Römer, Jonás Sala and Fernando Bresme
DOI: 10.1039/C1CP21895F
You may also be interested in these other exciting PCCP articles in Prof. Chakravarty’s research area:

Post-modern valence bond theory for strongly correlated electron spins
David W. Small and Martin Head-Gordon
DOI: 10.1039/C1CP21832H

The dynamics of the H+ + D2 reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results
P. G. Jambrina, F. J. Aoiz, N. Bulut, Sean C. Smith, G. G. Balint-Kurti and M. Hankel
DOI: 10.1039/B919914D

Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
Li-Min Liu, Alessandro Laio and Angelos Michaelides
DOI: 10.1039/C1CP21077G

Signatures of coherent vibrational energy transfer in IR and Raman line shapes for liquid water
Mino Yang and J. L. Skinner
DOI: 10.1039/B918314K

Ab initio theoretical calculations of the electronic excitation energies of small water clusters
Hiroto Tachikawa, Akihiro Yabushita and Masahiro Kawasaki
DOI: 10.1039/C1CP20649D

QM/MM simulation of liquid water with an adaptive quantum region
Noam Bernstein, Csilla Várnai, Iván Solt, Steven A. Winfield, Mike C. Payne, István Simon, Mónika Fuxreiter and Gábor Csányi
DOI: 10.1039/C1CP22600B

Keep up to date with our latest news: sign up to our e-alert and follow us on twitter.

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PCCP Poster Prize 2012 – TULIP

We are delighted to announce the winner of the PCCP Poster prize which was awarded to Christine Hahn (Leiden Institute of Chemistry) for her poster entitled ‘Employing a Ni Cylindrical Single Crystal in Studies of D2 Dissociation on Steps’.

Christine Hahn winner of PCCP TULIP2012 Poster Prize

Christine Hahn winner of the PCCP Poster prize

The runner up was Simona Strazdaite (FOM Institute for Atomic and Molecular Physics) for her poster ‘Water Dynamics Near Hydrophobic Membranes’.

The prize was presented at the TULIP2012: Modern Developments in Spectroscopy summer school which was held from the 10-13th April, 2012 in Noordwijk, The Netherlands.

Submit your lastest research to PCCP today!

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Interested in biophysics or biophysical chemistry?

Then take a look at the high-profile series of PCCP themed issues in the fields of biophysics and biophysical chemistry.

The series contains issues on a variety of topics in this exciting multidisciplinary research area and highlights some of the great content PCCP publishes in this area. biophysical

Take a look at the great issues today:

Also, look out for our forthcoming themed issue on Theoretical chemical physics of biological systems to be published in July 2012, Guest Edited by Carlo Adamo, Leif Eriksson, Maria Ramos, Nino Russo and Jesus Ugalde.

We encourage you to submit your next high quality paper in biophysics or biophysical chemistry to PCCP – submit to PCCP

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Top 10 most-read PCCP articles in March

This month sees the following articles in PCCP that are in the top ten most accessed in March:

Interfaces of ionic liquids
Frank Endres
Phys. Chem. Chem. Phys., 2012, 14, 5008-5009
DOI: 10.1039/C2CP90031A 

Fermi energy level tuning for high performance dye sensitized solar cells using sp 2 selective nitrogen-doped carbon nanotube channels 
Ga In Lee, Narayan Chandra Deb Nath, Subrata Sarker, Weon Ho Shin, A. J. Saleh Ahammad, Jeung Ku Kang and Jae-Joon Lee  
Phys. Chem. Chem. Phys., 2012, 14, 5255-5259
DOI: 10.1039/C2CP40279C 

Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1 
Martin Brehm, Henry Weber, Alfonso S. Pensado, Annegret Stark and Barbara Kirchner
Phys. Chem. Chem. Phys., 2012, 14, 5030-5044
DOI: 10.1039/C2CP23983C 

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic and Michael Zäch
Phys. Chem. Chem. Phys., 2012, 14, 49-70 
DOI: 10.1039/C1CP23212F 

Facile preparation of nitrogen-doped graphene as a metal-free catalyst for oxygen reduction reaction
Ziyin Lin, Min-kyu Song, Yong Ding, Yan Liu, Meilin Liu and Ching-ping Wong
Phys. Chem. Chem. Phys., 2012, 14, 3381-3387
DOI: 10.1039/C2CP00032F

Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer and Donald G. Truhlar
Phys. Chem. Chem. Phys., 2009, 11, 10757-10816 
DOI: 10.1039/B907148B 

A theoretic insight into the catalytic activity promotion of CeO2 surfaces by Mn doping
Wanglai Cen, Yue Liu, Zhongbiao Wu, Haiqiang Wang and Xiaole Weng
Phys. Chem. Chem. Phys., 2012, 14, 5769-5777
DOI: 10.1039/C2CP00061J 

Graphene-based electrochemical energy conversion and storage: fuel cells, supercapacitors and lithium ion batteries 
Junbo Hou, Yuyan Shao, Michael W. Ellis, Robert B. Moore and Baolian Yi
Phys. Chem. Chem. Phys., 2011, 13, 15384-15402
DOI: 10.1039/C1CP21915D 

Near infrared thieno[3,4-b]pyrazine sensitizers for efficient quasi-solid-state dye-sensitized solar cells
Xuefeng Lu, Gang Zhou, Hong Wang, Quanyou Feng and Zhong-Sheng Wang
Phys. Chem. Chem. Phys., 2012, 14, 4802-4809
DOI: 10.1039/C2CP40441A

Recent developments in the study of ionic liquid interfaces using X-ray photoelectron spectroscopy and potential future directions 
Hans-Peter Steinrück
Phys. Chem. Chem. Phys., 2012, 14, 5010-5029
DOI: 10.1039/C2CP24087D 

Why not take a look at the articles today and blog your thoughts and comments below.

Fancy submitting an article to PCCP? Then why not submit to us today!

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PCCP at Bunsentagung 2012

PCCP Deputy Editor Jane Hordern will be attending the Bunsentagung 2012 meeting in Leipzig, Germany later this month.  If you are also attending, do please visit our stand – we’d love to see you and get your feedback.

 PCCP activities with DBG and Bunsentagung:

  • Hauptthema themed issue: PCCP has just published a great issue on Interfaces of Ionic Liquids to accompany this year’s meeting – free copies will be available at our stand.

 

  • PCCP Prizes: For the 6th consecutive year PCCP is proud to sponsor Poster Prizes and “hot topic” awards at the Bunsentagung, rewarding outstanding research from younger scientists.

 

  • Co-Owner of PCCP: PCCP is co-owned by 18 national Societies including the Deutsche Bunsen-Gesellschaft 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 very well represented on PCCP’s Boards. We are delighted to announce Frank Neese as Associate Editor, and privileged to have Stefan Grimme, Wolfgang Lubitz, Manfred Martin, Gerard Meijer, Helmuth Möhwald, Joachim Sauer, Ferdi Schüth, Martin Suhm, Jürgen Troe and Hans-Joachim Werner on our Editorial and Advisory Boards.

 

PCCP has a large and truly international readership, which spans many communities across physical chemistry, chemical physics and biophysical chemistry. 

 We publish insightful research of the highest quality – we invite you to submit your latest work today.

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