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

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

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.

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Submit your lastest research to PCCP today!

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Top 10 most-read PCCP articles in December

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

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 

The fourth age of quantum chemistry: molecules in motion 
Attila G. Császár, Csaba Fábri, Tamás Szidarovszky, Edit Mátyus, Tibor Furtenbacher and Gábor Czakó 
Phys. Chem. Chem. Phys., 2012, 14, 1085-1106 
DOI: 10.1039/C1CP21830A 

On the nature and signatures of the solvated electron in water 
B. Abel, U. Buck, A. L. Sobolewski and W. Domcke 
Phys. Chem. Chem. Phys., 2012, 14, 22-34 
DOI: 10.1039/C1CP21803D 

Electrochemistry at nanoporous interfaces: new opportunity for electrocatalysis 
Je Hyun Bae, Ji-Hyung Han and Taek Dong Chung 
Phys. Chem. Chem. Phys., 2012, 14, 448-463 
DOI: 10.1039/C1CP22927C 

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 

Scanning electrochemical microscopy in the 21st century. Update 1: five years after 
Michael V. Mirkin, Wojciech Nogala, Jeyavel Velmurugan and Yixian Wang 
Phys. Chem. Chem. Phys., 2011, 13, 21196-21212 
DOI: 10.1039/C1CP22376C 

Graphene and carbon nanotube composite electrodes for supercapacitors with ultra-high energy density
 
Qian Cheng, Jie Tang, Jun Ma, Han Zhang, Norio Shinya and Lu-Chang Qin 
Phys. Chem. Chem. Phys., 2011, 13, 17615-17624 
DOI: 10.1039/C1CP21910C 

Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination 
Mariachiara Pastore and Filippo De Angelis 
Phys. Chem. Chem. Phys., 2012, 14, 920-928 
DOI: 10.1039/C1CP22663K 

Revealing the true crystal structure of l-phenylalanine using solid-state density functional theory 
Matthew D. King, Thomas N. Blanton and Timothy M. Korter 
Phys. Chem. Chem. Phys., 2012, 14, 1113-1116 
DOI: 10.1039/C1CP22831E 

Nanoconfinement effects in energy storage materials
 
Maximilian Fichtner 
Phys. Chem. Chem. Phys., 2011, 13, 21186-21195 
DOI: 10.1039/C1CP22547B 

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

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

FD156

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Computer program to tackle nerve agents

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

Ove Christiansen photographPhysical 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/C0CP01075Hfollow us on twitter

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Benny Gerber joins PCCP Board

Professor Benny Gerber photographWe 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/C0CP00875Cfollow us on twitter

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Frank Neese joins PCCP Editorial Board

Professor Frank Neese photographPhysical Chemistry Chemical Physics (PCCP) is delighted to announce that Professor Frank Neese has joined the Editorial Board as an Associate Editor.

Frank is Director of the Department of Molecular Theory and Spectroscopy at the Max Planck Institute for Bioinorganic Chemistry. His research interests focus on the fundamental science related to activation of small molecules by transition metals, with the aim of unravelling reaction mechanisms of complex, transition metal catalyzed reactions at the electronic structure level. The work involves the development of new quantum chemical methods, computational chemistry and molecular spectroscopy.

Read Franks recent PCCP paper today:

Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations
Marina Radoul, Mahesh Sundararajan, Alexey Potapov, Christoph Riplinger, Frank Neese and Daniella Goldfarb
DOI: 10.1039/C000652A

Frank also took part in Faraday Discussion 148 on Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry. Read his Faraday Discussions paper:

What is not required to make a single molecule magnet
Frank Neese and Dimitrios A. Pantazis
DOI: 10.1039/C005256F

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Call for papers: Organic electronics themed issue

PCCP themed issue: Organic electronics – new physical chemistry insight

Guest Editors: Prof. Wenping Hu (Institute of Chemistry, Chinese Academy of Sciences), Prof. Henning Sirringhaus (Cavendish Laboratory, Cambridge University) and Prof. Yutai Tao (Academia Sinica, Taiwan).

PCCP is delighted to announce the high-profile themed issue ‘Organic electronics – new physical chemistry insight’. It is our pleasure to invite you to submit to this themed issue.

The themed issue will be published in Physical Chemistry Chemical Physics (PCCP) in 2012 and will receive great exposure, and get significant promotion.

PCCP is a high-impact, community spanning, international journal publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry.

Deadline for Submissions: 14th May, 2012

Organic electronics has attracted the world’s attention due to the great promise of organic electronic devices for practical applications, from organic light-emitting diodes to organic solar cells and field-effect transistors as well as other new relevant fields.

Key challenges in this field include the low mobility of organic semiconductors, low stability of organic devices, the role of interfaces and device physics etc. And a lack of understanding of the structure–property relationships of organic semiconductors still hampers their rational design.

This themed issue will highlight the tremendous progress that has been made in this field and will help foster new ideas for future advances in solving the physical chemistry challenges of organic electronics.

  • Submissions should be high quality manuscripts of original, unpublished research
  • Communications and full papers can be submitted for consideration, which will be subject to rigorous peer review
  • Please indicate upon submission that your manuscript is intended for this themed issue

Further details about PCCP can be found at www.rsc.org/pccp.follow us on twitter

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New PCCP Advisory Board member: Ron Naaman

Ron Naaman photoWe are pleased to welcome Professor Ron Naaman as a member of the Advisory Board of Physical Chemistry Chemical Physics (PCCP).

Professor Naaman completed his graduate studies at the Ben Gurion University at Beer-Sheva, Israel, and at the Weizmann Institute, Rehovot, Israel from 1973-1977, followed by a postdoctoral fellowship at Stanford University between 1977 and 1979 and a  lectureship in the Department of Chemistry at Harvard University in 1979. Since 1992 Prof. Naaman has been based at the Department of Chemical Physics in The Weizmann Institute of Science in Israel.

Professor Namaan’s current research interests cover a broad range of topics including molecular electronics, electron transfer in monolayers, photoelectron spectroscopy and the magnetic properties of monolayers. His group applies their findings to the production of hybrid devices and sensors.

Read Professor Namaan’s excellent PCCP Perspective article on nano-devices today:

Molecular controlled nano-devices
Ron Naaman
DOI: 10.1039/C1CP21106D

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