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Themed issue of PCCP: New Insights into Organic Chemistry from Forefront Physical Measurements now online!

25 Jul 2012

PCCP is delighted to announce the online publication of Issue 30 which includes a themed collection on New Insights into Organic Chemistry from Forefront Physical Measurements, guest edited by Barry Carpenter, Cardiff University, UK.

The outside front cover features an article on the Direct measurement of Criegee intermediate (CH₂OO) reactions with acetone, acetaldehyde, and hexafluoroacetone by Craig A. Taatjes, Oliver Welz, Arkke J. Eskola, John D. Savee, David L. Osborn, Edmond P. F. Lee, John M. Dyke, Daniel W. K. Mok, Dudley E. Shallcross and Carl J. Percival.

This themed collection contains a broad range of articles including the highlighted Editorial and Perspective below:

New insights into organic chemistry from forefront physical measurements
Barry K. Carpenter
Phys. Chem. Chem. Phys., 2012, 14, 10376-10376
DOI: 10.1039/C2CP90109A

Ultrafast time resolved studies of the photochemistry of acyl and sulfonyl azides
Jacek Kubicki , Yunlong Zhang , Jiadan Xue , Hoi Ling Luk and Matthew Platz
Phys. Chem. Chem. Phys., 2012, 14, 10377-10390
DOI: 10.1039/C2CP40226B

Issue 30 also includes these additional high-profile Perspectives from PCCP’s broad scope:

Rate constants and mechanisms of intrinsically disordered proteins binding to structured targets
Huan-Xiang Zhou , Xiaodong Pang and Cai Lu
Phys. Chem. Chem. Phys., 2012, 14, 10466-10476
DOI: 10.1039/C2CP41196B
Sub-nm resolution depth profiling of the chemical state and magnetic structure of thin films by a depth-resolved X-ray absorption spectroscopy technique
Kenta Amemiya
Phys. Chem. Chem. Phys., 2012, 14, 10477-10484
DOI: 10.1039/C2CP41085K
Adsorption of DNA onto gold nanoparticles and graphene oxide: surface science and applications
Juewen Liu
Phys. Chem. Chem. Phys., 2012, 14, 10485-10496
DOI: 10.1039/C2CP41186E
Self-healing superhydrophobic materials
Leonid Ionov and Alla Synytska
Phys. Chem. Chem. Phys., 2012, 14, 10497-10502
DOI: 10.1039/C2CP41377A

Take a look at the issue today!

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Poster Prizes: Theoretical Chemistry Group Graduate Student Meeting

03 Jul 2012

It was a pleasure for PCCP to award Poster Prizes at the recent TCG Graduate Student Meeting which took place in May at Kings College, London.

The winners were Gabrielle Tocci (University College London) for his poster entitled: ‘Structure and dynamics of the water-ZnO(10-10) interface from density functional theory’ and Leo Holroyd (University of St Andrews) for his poster: ‘Structure and energetics of the mutagenic base analog 5-bromouracil’

PCCP Poster Prize winners Gabrielle Tocci and Leo Holroyd

PCCP is pleased to continue to support the TCG by sponsoring the student prizes again this year.

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Bunsentagung 2012 PCCP Prizes

21 Jun 2012

PCCP is delighted to announce the following winners from the recent Bunsentagung 2012 which took place last month in Leipzig, Germany.

The winners of the PCCP Poster Prize were: Dr. Jan Philipp Hofmann (Utrecht University, The Netherlands), Dr. Axel Rosenhahn (Karlsruhe Institute of Technology, Germany) and Dr. Felix Plamper (RWTH Aachen University, Germany).

PCCP Poster Prize winners Dr. Jan Philipp Hofmann, Dr. Axel Rosenhahn and Dr. Felix Plamper with PCCP Ownership Board member Professor Martin Quack

A further 10 winners were also awarded with the PCCP ‘Hot Topics’ Prize:

Dr. Andreas Hofmann (Karlsruhe Institute of Technology)
Inga Niedermaier (Friedrich-Alexander-Universität Erlangen-Nürnberg)
Benedikt Uhl (University of Ulm)
Dr. Ian Grant (Ruhr-University Bochum)
Henrike Müller-Werkmeister (Goethe-University Frankfurt)
Nancy Faßheber (University of Kiel)
Dr. Maik Eichelbaum (Fritz Haber Institute of the Max Planck Society)
Dr. Axel Pramann (Physikalisch-Technische Bundesanstalt)
Andreas Lesch (The Carl von Ossietzky University of Oldenburg)
Roland Frach (TU Dortmand University)

All prizes were presented by Professor Martin Quack, member of the PCCP Ownership Board. PCCP is co-owned by 17 national Societies including the Deutsche Bunsen-Gesellschaft für Physikalische Chemie (DBG). Every time a paper by an author based in Germany 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.

PCCP has just published a great themed issue on Interfaces of Ionic Liquids to accompany this year’s ‘Hauptthema’ – take a look at the issue today.

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PCCP Themed issue on Structure and reactivity of small particles out now!

18 Jun 2012

We are delighted to announce the publication of Issue 26 of PCCP which includes a themed collection on the Structure and reactivity of small particles: from clusters to aerosols, and which is now online!

The themed issue was Guest-Edited by by Vlasta Bonacic-Koutecky from Humboldt University of Berlin, Germany and Thorsten M. Bernhardt from the University of Ulm, Germany. This themed issue on the Structure and reactivity of small particles: from clusters to aerosols contains an array of fascinating articles as well as the below highlighted Editorial and Perspectives:

Editorial
Structure and reactivity of small particles: from clusters to aerosols
Vlasta Bonačić-Koutecký and Thorsten M. Bernhardt
Phys. Chem. Chem. Phys., 2012, 14, 9252-9254
DOI: 10.1039/C2CP90066A

Perspectives
Gas phase metal cluster model systems for heterogeneous catalysis
Sandra M. Lang and Thorsten M. Bernhardt
Phys. Chem. Chem. Phys., 2012, 14, 9255-9269
DOI: 10.1039/C2CP40660H

Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects
Knut R. Asmis
Phys. Chem. Chem. Phys., 2012, 14, 9270-9281
DOI: 10.1039/C2CP40762K

Silver cluster–biomolecule hybrids: from basics towards sensors
Vlasta Bonačić-Koutecký, Alexander Kulesza, Lars Gell, Roland Mitrić, Rodolphe Antoine, Franck Bertorelle, Ramzi Hamouda, Driss Rayane, Michel Broyer, Thibault Tabarin and Philippe Dugourd
Phys. Chem. Chem. Phys., 2012, 14, 9282-9290
DOI: 10.1039/C2CP00050D

Ultrafast laser spectroscopy and control of atmospheric aerosols
J. Kasparian and J.-P. Wolf
Phys. Chem. Chem. Phys., 2012, 14, 9291-9300
DOI: 10.1039/C2CP23576E

Also in Issue 26 are the following exciting Perspectives and Communication:

Perspectives

Molecular optoelectronics: the interaction of molecular conduction junctions with light
Michael Galperin and Abraham Nitzan
Phys. Chem. Chem. Phys., 2012, 14, 9421-9438
DOI: 10.1039/C2CP40636E

Communication
On the microscopic origin of bending of graphene nanoribbons in the presence of a perpendicular electric field
Mausumi Chattopadhyaya, Md. Mehboob Alam and Swapan Chakrabarti
Phys. Chem. Chem. Phys., 2012, 14, 9439-9443
DOI: 10.1039/C2CP24015G

Take a look at the issue today!

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PCCP Poster Prize winners – Operando IV Conference

15 Jun 2012

We are delighted to announce the winners of the PCCP Poster prizes which were awarded at the Operando IV Conference – Recent Developments and Future Perspectives in Spectroscopy of Working Catalysts which took place at the Brookhaven National Laboratory, NY, USA in May 2012.

The 1^st PCCP Poster prize winner was Isabel Green from the University of Virginia and the 2^nd and 3^rd prizes were awarded to Shilpa Agarwal, (University of Twente) and Javier Ruiz-Martinez, (Utrecht University). All prizes were presented by the Conference Chair Dr Simon R. Bare (UOP, LLC, a Honeywell Company).

PCCP Poster Prize winners: Isabel Green, Shilpa Agarwal, Javier Ruiz-Martinez with Dr Simon R. Bare

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Enhancing fingerprints with electrochromism

18 May 2012

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.’

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!

15 May 2012

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:

Exploring chemistry with the fragment molecular orbital method
Dmitri G. Fedorov, Takeshi Nagata and Kazuo Kitaura
Phys. Chem. Chem. Phys., 2012, 14, 7562-7577
DOI: 10.1039/C2CP23784A
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
Shuhao Wen, Kaushik Nanda, Yuanhang Huang and Gregory J. O. Beran
Phys. Chem. Chem. Phys., 2012, 14, 7578-7590
DOI: 10.1039/C2CP23949C
Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
Christine Krause and Hans-Joachim Werner
Phys. Chem. Chem. Phys., 2012, 14, 7591-7604
DOI: 10.1039/C2CP40231A
Wavefunction-based electron correlation methods for solids
Carsten Müller and Beate Paulus
Phys. Chem. Chem. Phys., 2012, 14, 7605-7614
DOI: 10.1039/C2CP24020C
CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems
Cesare Pisani, Martin Schütz, Silvia Casassa, Denis Usvyat, Lorenzo Maschio, Marco Lorenz and Alessandro Erba
Phys. Chem. Chem. Phys., 2012, 14, 7615-7628
DOI: 10.1039/C2CP23927B
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
Masato Kobayashi and Hiromi Nakai
Phys. Chem. Chem. Phys., 2012, 14, 7629-7639
DOI: 10.1039/C2CP40153C
An elongation method for large systems toward bio-systems
Yuriko Aoki and Feng Long Gu
Phys. Chem. Chem. Phys., 2012, 14, 7640-7668
DOI: 10.1039/C2CP24033E

Take a look at the issue today!

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PCCP Blog

Author Archive

Top 10 most-read PCCP articles in June

Themed issue of PCCP: New Insights into Organic Chemistry from Forefront Physical Measurements now online!

Poster Prizes: Theoretical Chemistry Group Graduate Student Meeting

Top 10 most-read PCCP articles in May

Bunsentagung 2012 PCCP Prizes

PCCP Themed issue on Structure and reactivity of small particles out now!

PCCP Poster Prize winners – Operando IV Conference

Top 10 most-read PCCP articles in April

Enhancing fingerprints with electrochromism

PCCP Themed issue on Electronic Structure Theory is now online!

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