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Author Archive

German Bunsen-Society Prize: Nominations Open

21 Mar 2012

Deutsche Bunsen-Gesellschaft für Physikalische Chemie
awards the

Nernst-Haber-Bodenstein Prize 2013

in memory of Max Bodenstein, Fritz Haber and Walter Nernst. The prize will be presented at the 112th Annual General Meeting of the German Bunsen-Society from 9 -11 May 2013 in Karlsruhe.

The prize will be awarded to a distinguished younger scientist (of up to 40 years of age) for outstanding scientific achievements in the field of physical chemistry. Suitable candidates of international visibility in their research field will be evaluated by a high level expert selection panel with respect to the scientific quality, originality and independence of their research. Candidates should come from a German-speaking region of Europe or work there at the time of their nomination.

Nominations from established scientists in the area of physical chemistry should include a short CV of the candidate, an overview of the candidate’s scientific achievements and publications, and a supporting statement.

Nominations should be submitted by 1 October 2012 to:

Deutsche Bunsen Gesellschaft
für Physikalische Chemie e.V.
Erika Wöhler
Theodor-Heuss-Allee 25
60486 Frankfurt am Main
Germany

View the PCCP themed issue just published on Interfaces of ionic liquids, Guest Edited by Frank Endres, which will be displayed as the special Bunsen issue at the DBG annual meeting in May 2012.

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Ultrafast spectroscopy with sub-10-fs deep-ultraviolet pulses

15 Feb 2012

‘HOT’ PCCP paper

In the article time-resolved transient absorption spectroscopy with sub-9-fs ultrashort laser pulses in the deep-ultraviolet (DUV) is reported for the first time.

Single 8.7-fs deep-ultraviolet pulses with spectral covering from 255 nm to 290 nm are generated by the technique of the chirped-pulse four-wave mixing and used as the pump and probe pulses.

Read the paper in full:
Ultrafast spectroscopy with sub-10-fs deep-ultraviolet pulses
Takayoshi Kobayashi and Yuichiro Kida
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23649D

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Most-read in 2011 – what was hot in PCCP last year?

14 Feb 2012

Top 25 most-read PCCP articles for 2011

Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer and Donald G. Truhlar
DOI: 10.1039/B907148B

Density functional theory for transition metals and transition metal chemistry

Titania supported gold nanoparticles as photocatalyst
Ana Primo, Avelino Corma and Hermenegildo García
DOI: 10.1039/C0CP00917B

Colloidal metal nanoparticles as a component of designed catalyst
Chun-Jiang Jia and Ferdi Schüth
DOI: 10.1039/C0CP02680H

Studying disorder in graphite-based systems by Raman spectroscopy
M. A. Pimenta, G. Dresselhaus, M. S. Dresselhaus, L. G. Cançado, A. Jorio and R. Saito
DOI: 10.1039/B613962K

Layer-by-layer assembly as a versatile bottom-up nanofabrication technique for exploratory research and realistic application
Katsuhiko Ariga, Jonathan P. Hill and Qingmin Ji
DOI: 10.1039/B700410A

Air and water stable ionic liquids in physical chemistry
Frank Endres and Sherif Zein El Abedin
DOI: 10.1039/B600519P

Carbon materials for supercapacitor application
Elzbieta Frackowiak
DOI: 10.1039/B618139M

Characterization of nanostructured hybrid and organic solar cells by impedance spectroscopy
Francisco Fabregat-Santiago, Germà Garcia-Belmonte, Iván Mora-Seró and Juan Bisquert
DOI: 10.1039/C0CP02249G

Catalysis by metal–organic frameworks: fundamentals and opportunities
Marco Ranocchiari and Jeroen Anton van Bokhoven
DOI: 10.1039/C0CP02394A

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk and Stefan Grimme
DOI: 10.1039/C0CP02984J

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
DOI: 10.1039/C1CP21915D

Bimetallic Pt–Au nanocatalysts electrochemically deposited on graphene and their electrocatalytic characteristics towards oxygen reduction and methanol oxidation
Yaojuan Hu, Hua Zhang, Ping Wu, Hui Zhang, Bo Zhou and Chenxin Cai
DOI: 10.1039/C0CP01998D

Recent progress in SERS biosensing
Kyle C. Bantz, Audrey F. Meyer, Nathan J. Wittenberg, Hyungsoon Im, Özge Kurtuluş, Si Hoon Lee, Nathan C. Lindquist, Sang-Hyun Oh and Christy L. Haynes
DOI: 10.1039/C0CP01841D

Fullerene derivative acceptors for high performance polymer solar cells
Youjun He and Yongfang Li
DOI: 10.1039/C0CP01178A

Molecular states of water in room temperature ionic liquids
L. Cammarata, S. G. Kazarian, P. A. Salter and T. Welton
DOI: 10.1039/B106900D

Sandwich-type functionalized graphene sheet-sulfur nanocomposite for rechargeable lithium batteries
Yuliang Cao, Xiaolin Li, Ilhan A. Aksay, John Lemmon, Zimin Nie, Zhenguo Yang and Jun Liu
DOI: 10.1039/C0CP02477E

Nanostructured polymer assemblies formed at interfaces: applications from immobilization and encapsulation to stimuli-responsive release
Yajun Wang, Leticia Hosta-Rigau, Hannah Lomas and Frank Caruso
DOI: 10.1039/C0CP02287J

Formation of chains of graphitic nanoparticles by heating fullerene blacks covered with thin metal films
H. Kanzow, A. Ding, J. Nissen, H. Sauer, T. Belz and R. Schlögl
DOI: 10.1039/B002735I

Fe₃O₄nanoparticle-integrated graphene sheets for high-performance half and full lithium ion cells
Liwen Ji, Zhongkui Tan, Tevye R. Kuykendall, Shaul Aloni, Shidi Xun, Eric Lin, Vincent Battaglia and Yuegang Zhang
DOI: 10.1039/C1CP20455F

New nanostructured heterogeneous catalysts with increased selectivity and stability
Ilkeun Lee, Manuel A. Albiter, Qiao Zhang, Jianping Ge, Yadong Yin and Francisco Zaera
DOI: 10.1039/C0CP01688H

Photoblinking and photobleaching of rylene diimide dyes
Mathias Haase, Christian G. Hübner, Fabian Nolde, Klaus Müllen and Thomas Basché
DOI: 10.1039/C0CP01814G

Electrocatalysis of oxygen reduction and small alcohol oxidation in alkaline media
Jacob S. Spendelow and Andrzej Wieckowski
DOI: 10.1039/B703315J

Oriented attachment and mesocrystals: Non-classical crystallization mechanisms based on nanoparticle assembly
Markus Niederberger and Helmut Cölfen
DOI: 10.1039/B604589H

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
Petr Jurečka, Jiří Šponer, Jiří Černý and Pavel Hobza
DOI: 10.1039/B600027D

Application of ionic liquids to the electrodeposition of metals
Andrew P. Abbott and Katy J. McKenzie
DOI: 10.1039/B607329H

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Superior Ni-based catalysts for CO-free hydrogen production

03 Feb 2012

This ‘HOT’ PCCP paper describes the utilization of Ni-based catalysts for steam reforming of ethanol to produce CO-free hydrogen. The metals in the system play different roles in the reaction; Pt and Cu suppress the methanation and enhance H₂ production, while Co promotes the methanation.

Read this ‘HOT’ PCCP paper:

Superior reactivity of skeletal Ni-based catalysts for low-temperature steam reforming to produce CO-free hydrogen
Chengxi Zhang, Peng Zhang, Shuirong Li, Gaowei Wu, Xinbin Ma and Jinlong Gong
Phys. Chem. Chem. Phys., 2012, Communication
DOI: 10.1039/C2CP24059A

H2 production

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PCCP themed issue: Electron Transfer Theory

03 Feb 2012

PCCP themed issue: Electron Transfer Theory
Guest Editors: David N. Beratan (Duke University) and José Onuchic (UCSD)

Deadline for Submissions: 13 April 2012

PCCP is delighted to announce the high-profile themed issue ‘Electron Transfer Theory’. It is our pleasure to invite you to submit to this themed issue.

The themed issue will be published in PCCP in 2012 and will be displayed at relevant international conferences to maximise the visibility of the work published.

It has been 20 years since Marcus’ Nobel Prize for electron transfer theory. Indeed, the last 35 years have witnessed landmark contributions to molecular bioenergetics, and to understanding the flow of electrons and ions that lie at the heart of molecular biophysics and nanoscience. Nobel Prizes for the structure of ATP synthase (1997) and the bacterial photosynthetic reaction center (1988), for the chemiosmotic hypothesis (1978), and for the scanning tunneling microscope (1986) are milestones of great significance.

In addition to the landmark achievements above, the period of time since Marcus’ prize has witnessed tremendous growth in both theoretical and experimental activity aimed at frontier challenges in molecular biophysics, nanoscience, and energy science. We propose to assemble a themed issue of PCCP rooted in the foundations established by Marcus and others cited above, while turning to current activity on the frontiers.

Submit in any reasonable format using our online submissions service

Communications and full papers of high quality original, unpublished research will be considered

All submissions are subject to rigorous peer review

Please indicate upon submission it is intended for this themed issue

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Call for papers: Optical studies of single metal nanoparticles

01 Feb 2012

PCCP themed issue: Optical studies of single metal nanoparticles
Guest Editors: Greg Hartland (University of Notre Dame), Hiromi Okamoto (Institute of Molecular Science),
Michel Orrit and Peter Zijlstra (Leiden University)

Submission Deadline: 17 September 2012

We are delighted to announce the high-profile themed issue ‘Optical studies of single metal nanoparticles’. It is our pleasure to invite you to submit to this themed issue.

The themed issue will be published in PCCP in early 2013 and will be extensively promoted throughout the year to maximise the visibility of the work published.

The optical detection of individual metal nanoparticles has rapidly expanded since the first reports in the late 1990s. Synthesis, detection methods, spectroscopy and applications all have progressed and contributed to this expansion. Interrogation of single metal particles eliminates ensemble averaging, and yields valuable new information about dynamics and homogeneous lifetimes.

In the past few years several exciting applications have emerged specifically aimed at using single metal particles.

Topics covered by this themed issue include:

microscopy techniques
scattering, absorption and extinction
photoluminescence
nonlinear optical signals
applications to assembly, sensing, manipulation, and tracking

Submit in any reasonable format using our online submissions service

Communications and full papers of high quality original, unpublished research will be considered

All submissions are subject to rigorous peer review

Please indicate upon submission it is intended for this themed issue

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Tribology: Faraday Discussion 156: don’t miss out on early bird registration!

26 Jan 2012

Early bird registration and poster deadline: 3 February 2012 – register today!

Faraday Discussion 156: Tribology
2 – 4 April 2012
Southampton, UK

Tribology is the essential science of all interacting surfaces in relative motion and affects our lives in many direct ways.

Tribology: FD156 will focus on advanced computational and experimental tribology, providing a forum for chemists, physicists, theoreticians, engineers and biomedical researchers within these themes:

Future lubricated systems
Smart tribological surfaces
Predictive modelling
Biotribology

Confirmed invited speakers:

Professor Duncan Dowson (Introductory) – University of Leeds, UK
Professor Nicholas Spencer (Closing) – ETH Zürich, Switzerland
Professor Jean-Michel Martin – Ecole Centrale De Lyon, France
Dr Ian Taylor – Shell Global Solutions, UK
Professor Jacob Klein – Weizmann Institute of Science, Israel
Dr Liliane Léger – NRS & Université Paris-Sud 11, France
Professor Pwt Evans – Cardiff University, UK
Professor Roland Larsson – Luleå University of Technology, Sweden
Professor John Fisher – University of Leeds, UK
Professor Greg Sawyer – University of Florida, USA

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Computer program to tackle nerve agents

16 Jan 2012

Investigating how to remove nerve agents experimentally is a dangerous business, so scientists in the US have come up with a computer program that can tell which decontaminating solution is needed to remove a nerve agent instead.

The team used molecular dynamics simulations to study the decontamination reactions of deadly V-type nerve agents. Their aim was to find the most suitable solvents by comparing the effects the solvents had on reaction mechanisms and reaction rates.

The V-type agents they studied were VX (it was rockets armed with VX that Nicolas Cage’s character Stanley Goodspeed had to disable in the film “The Rock”) and its analogue R-VX.

Many theoretical studies of VX decontamination have been done, but this is the first time that the solvent has been treated explicitly, says the team. They found that the computational results matched experimental data. These simulations could assist in finding new decontamination technologies, say the researchers.

Read this ‘HOT’ PCCP paper today:

First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers
Richard Gee, I-Feng William Kuo, Sarah C. Chinn and Ellen Raber
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23126C

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Physical Chemistry Prizes and Awards

15 Dec 2011

Nominations close on the 15 January 2012

Our Prizes and Awards recognise achievements by individuals in advancing the chemical sciences.

Do you know someone who has made an outstanding and innovative contribution to the fields of physical or theoretical chemistry?

Physical Chemistry Prizes and Awards being presented in 2012 are:

Harrison-Meldola Memorial Prizes
Corday-Morgan Prizes
Tilden Prizes
Centenary Prizes
Interdisciplinary Prizes
Faraday Lectureship Prize
Bourke Award
Marlow Award
Chemical Dynamics Award
Surfaces and Interfaces Award
Soft Matter and Biophysical Chemistry Award
Liversidge Award

Showcase inspiring science and gain the recognition deserved – Nominate now

Closing date for nominations is 15 January 2012

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Cheap way to discover new cholesterol drugs

12 Dec 2011

A computational method to design drugs has been developed to design a new range of statins to lower cholesterol.

Patents covering the leading statins have recently expired, including atorvastatin (Lipitor), with more to follow in 2012, so there is a pressure to develop new and more effective statin derivatives for the drug market.

The new method involves using density functional theory to analyse the binding energies of new statins when they are bound to an enzyme involved in cholesterol biosynthesis.

The analysis correlates well with thermodynamic studies and clinical data as these point to rosuvastatin (Crestor) and atorvastatin as the best available statins on the market, say the researchers.

Reference:

Explaining Statin Inhibition Effectiveness of HMG-CoA Reductase by Quantum Biochemistry Computations
R F da Costa, V N Freire, E M Bezerra, B S Cavada, E W S Caetano, J L de Lima Filho and E L Albuquerque
Phys. Chem. Chem. Phys., 2011
DOI: 10.1039/c1cp22824b

PCCP

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