PCCP Blog

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Communications and full papers of high quality original, unpublished research will be considered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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Operando surface spectroscopy themed issue out now!

02 Feb 2012

By Hannah Porter, Publishing Assistant.

We are delighted to announce that the PCCP themed issue on Operando surface spectroscopy has now been published online – take a look today!

The issue was Guest Edited by C. O. Arean, B. M. Weckhuysenb and A. Zecchina – take a look at their Editorial.

The Operando surface spectroscopy themed issue features a broad range of papers and Communications and includes the following articles:

Operando surface spectroscopy—placing catalytic solids at work under the spotlight
C. O. Arean, B. M. Weckhuysen and A. Zecchina
Phys. Chem. Chem. Phys., 2012, 14, 2125-2127
DOI: 10.1039/C2CP90005J

Formation and oxidation mechanisms of Pd–Zn nanoparticles on a ZnO supported Pd catalyst studied by in situ time-resolved QXAFS and DXAFS
Yohei Uemura, Yasuhiro Inada, Yasuhiro Niwa, Masao Kimura, Kyoko K. Bando, Akira Yagishita, Yasuhiro Iwasawa and Masaharu Nomura
Phys. Chem. Chem. Phys., 2012, 14, 2152-2158
DOI: 10.1039/C1CP22466B

Low absorption vitreous carbon reactors for operando XAS: a case study on Cu/Zeolites for selective catalytic reduction of NOx by NH₃
Vincent F. Kispersky, A. Jeremy Kropf, Fabio H. Ribeiro and Jeffrey T. Miller
Phys. Chem. Chem. Phys., 2012, 14, 2229-2238
DOI: 10.1039/C1CP22992C

Take a look at the issue today!

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Call for papers: Optical studies of single metal nanoparticles

01 Feb 2012

By Jane Hordern, Deputy Editor.

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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Molecular dynamics to combat chemical terrorism: PCCP article in Chemistry World

31 Jan 2012

By Hannah Porter, Publishing Assistant.

Computers can make finding new ways of decontaminating the deadliest known chemicals safer and easier, according to US researchers.

VX (O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate), made infamous by the 1996 Nicolas Cage film The Rock, is the most toxic nerve agent known and is also highly persistent. Although banned by the Chemical Weapons Convention, it is still important to understand and find new decontamination pathways to counter the threat of terrorism. However, traditionally, this is a very hazardous endeavour.

Interested to know more? Read the full article in Chemistry World here…

PCCP paper:
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

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

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Theoretical Chemistry Group Poster Prizes

30 Jan 2012

By Hannah Porter, Publishing Assistant.

PCCP was delighted to sponsor two ‘PCCP Poster Prizes’ at the RSC Theoretical Chemistry Group Conference which was held at the University of Nottingham, June 27th – 29th 2011. Visit their website to find out more about the conference and the groups activities.

PCCP Poster Prize winners Ragnar Bjornsson (left) and David Mandive-Tapia (right)

The winners were David Mandive-Tapia (Imperial College London) for a poster entitled “Controlling the mechanism of fulvene S1/S0 decay” and Ragnar Bjornsson (St Andrews) for his poster on “The conformational properties of a flexible zwitterion, 3F-GABA, in solution: QM/MM MD simulations”.

PCCP will be awarding more Poster Prizes this year, so please do let us know of any suitable conferences which PCCP could sponsor in 2012.

Submit your lastest research to PCCP today!

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

26 Jan 2012

By Jane Hordern, Deputy Editor.

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

By Jane Hordern, Deputy Editor.

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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Ove Christiansen is new PCCP Advisory Board member

13 Jan 2012

By Heather Montgomery, Deputy Editor.

Ove Christiansen photograph Physical Chemistry Chemical Physics (PCCP) is pleased to announce that Professor Ove Christiansen of Aarhus University has joined our Advisory Board.

Ove received his PhD from Aarhus University in 1997 before moving to Mainz, Germany as an Alexander von Humboldt fellow. Between 1999 and 2002 he was Assistant Professor at the University of Lund, Sweden before returning to Denmark to take up his current position.

His research interests are in theoretical chemistry, including internal dynamics, vibrational spectroscopy, hybrid methods for molecules in solution and biomolecular systems, coupled-cluster theory and wave function calculations.

Read these recent papers from Prof. Christiansen in PCCP:

Scrutinizing the effects of polarization in QM/MM excited state calculations
Kristian Sneskov, Tobias Schwabe, Ove Christiansen and Jacob Kongsted
DOI: 10.1039/C1CP22067E

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
Tomás Rocha-Rinza, Kristian Sneskov, Ove Christiansen, Ulf Ryde and Jacob Kongsted
DOI: 10.1039/C0CP01075H

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Benny Gerber joins PCCP Board

12 Jan 2012

By Heather Montgomery, Deputy Editor.

We are delighted to announce that Professor Benny Gerber has joined the Editorial Board of Physical Chemistry Chemical Physics (PCCP).

Professor Gerber received his B.S. degree in 1965 from the Hebrew University of Jerusalem and his D.Phil. in 1968 from the University of Oxford. He now splits his time between the Institute of Chemistry at the Hebrew University, Jerusalem and the University of California Irvine.

Within the broad fields of theoretical and computational chemistry his research covers the chemistry and chemical dynamics of noble gas atoms, vibrational spectroscopy of large molecules, mechanisms and dynamics of processes in atmospheric chemistry and dynamics of molecules processes at low temperatures.

Read a selection of Prof. Gerber’s recent PCCP papers today:

Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene
Ehud Tsivion and R. Benny Gerber
DOI: 10.1039/C1CP22607J

Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes
Jiří Šebek, Liat Pele, Eric O. Potma and R. Benny Gerber
DOI: 10.1039/C1CP20618D

Conformational transitions of glycine induced by vibrational excitation of the O–H stretch
Michaela Shmilovits-Ofir, Yifat Miller and R. Benny Gerber
DOI: 10.1039/C0CP01385D

Predicted compounds of radon with acetylene and water
Ehud Tsivion and R. Benny Gerber
DOI: 10.1039/C0CP00875C