April 2011 – PCCP Blog

Archive for April, 2011

Top Ten most-read PCCP articles in March

28 Apr 2011

The latest top ten most accessed PCCP articles

See the most-read papers of March 2011 here;

Theoretical investigation of formation mechanism of bipyridyl molecule on Ni(111) surface: implication for synthesis of N-doped graphene from pyridine

Hui Feng, Zhaosheng Qian, Chen Wang, Congcong Chen and Jianrong Chen, Phys. Chem. Chem. Phys., 2011, 13, 6053-6058
DOI: 10.1039/C0CP02441D

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Lars Goerigk and Stefan Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688
DOI: 10.1039/C0CP02984J

Observations on PVP-protected noble metallic nanoparticle deposits upon heating via in situ synchrotron radiation X-ray diffraction

Jenn-Ming Song, Guan-Di Chiou, Wei-Ting Chen, Shih-Yun Chen, Tzu-Hsuan Kao, In-Gann Chen and Hsin-Yi Lee, Phys. Chem. Chem. Phys., 2011, 13, 5099-5104
DOI: 10.1039/C0CP01159B

Nitrogen and sulfur co-doped TiO₂ nanosheets with exposed {001} facets: synthesis, characterization and visible-light photocatalytic activity

Quanjun Xiang, Jiaguo Yu and Mietek Jaroniec, Phys. Chem. Chem. Phys., 2011, 13, 4853-4861
DOI: 10.1039/C0CP01459A

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, Phys. Chem. Chem. Phys., 2011, 13, 4782-4801
DOI: 10.1039/C0CP02287J

The role of molecular modeling in confined systems: impact and prospects

Keith E. Gubbins, Ying-Chun Liu, Joshua D. Moore and Jeremy C. Palmer, Phys. Chem. Chem. Phys., 2011, 13, 58-85
DOI: 10.1039/C0CP01475C

Rate coefficients for the reaction of OH with (E)-2-pentenal, (E)-2-hexenal, and (E)-2-heptenal

M. E. Davis, M. K. Gilles, A. R. Ravishankara and James B. Burkholder, Phys. Chem. Chem. Phys., 2007, 9, 2240-2248
DOI: 10.1039/B700235A

Beta-amyloid oligomerisation monitored by intrinsic tyrosine fluorescence

Mariana Amaro, David J. S. Birch and Olaf J. Rolinski, Phys. Chem. Chem. Phys., 2011, 13, 6434-6441
DOI: 10.1039/C0CP02652B

Titania supported gold nanoparticles as photocatalyst

Ana Primo, Avelino Corma and Hermenegildo García, Phys. Chem. Chem. Phys., 2011, 13, 886-910
DOI: 10.1039/C0CP00917B

Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H⁺) and related species

Peter Botschwina, Rainer Oswald and Guntram Rauhut, Phys. Chem. Chem. Phys., 2011, 13, 7921-7929
DOI: 10.1039/C1CP20206E

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Solar power textiles

21 Apr 2011

A high-efficiency dye-sensitised solar cell prototype has been designed and fabricated by a team in China. The working electrode and counter electrode are in direct contact and are singly twisted with the cell sealed in a capillary. The cell could be woven into fabric for solar powered smart fabrics, power suits and solar modules.

The power conversion efficiency of one cell 9.5 cm in length can reach up to 5.41% under standard test conditions (100 mW cm^-2) and the power output may double under intense diffuse illumination.

The researchers add that as far as they know, this is the longest and most efficient fibre-shaped dye-sensitised solar cell consisting of a liquid electrolyte. The longer the fibre-shaped solar cell, the more suitable it is for woven solar power textile if it is encapsulated in a transparent flexible plastic capillary, they say.

Read the PCCP paper in full:

Reference:
Z Lv, Y Fu, S Hou, D Wang, H Wu, C Zhang, Z Chu and D Zou, Phys. Chem. Chem. Phys., 2011
DOI: 10.1039/c1cp20543a

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Rideal – encapsulating catalysts

20 Apr 2011

Ferdi Schuth gave a very interesting lecture at the Rideal Conference this afternoon on the encapsulation of catalysts to make them thermally stable at high temperatures…

Professor Schuth also Guest Edited a recent PCCP themed issue on ‘nanocatalysis’ – take a look today!

http://pubs.rsc.org/en/journals/journalissues/cp#!issueid=cp013007&type=current

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Rideal Catalysis Conference

20 Apr 2011

The Rideal Conference on Catalysis began yesterday in Cardiff, UK, and has got off to a great start!

Cynthia Friend gave an interesting plenary talk on the catalytic processes in fundamental surface chemistry – highlighting her recent PCCP Perspective article:

The mystery of gold’s chemical activity: local bonding, morphology and reactivity of atomic oxygen
T. A. Baker, Xiaoying Liu and Cynthia M. Friend
Phys. Chem. Chem. Phys., 2011, 13, 34-46
DOI: 10.1039/C0CP01514H, Perspective

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FD150: Frontiers in Spectroscopy – conference highlights

15 Apr 2011

Faraday Discussion 150: ‘Frontiers in Spectroscopy‘ took place in Basel, Switzerland from the 6th-8th April 2011.

Takeshi Oka from the University of Chicago gave an insightful introductory lecture on spectroscopy and astronomy commenting on how spectroscopy has grown hand-in-hand with astronomy. Session 1, focussing on precision spectroscopy and chaired by Gerard Meijer, got everything off to a good start and everyone quickly got into the swing of the unique way in which Faraday Discussions work! That evening we had a drinks reception at the Hotel Bildungszentrum 21 to accompany the poster session. With more than 80 posters on display it was a great turn-out and an electrifying atmosphere!

: (Left) Stefan Willitsch and co at the poster session. (Centre and right) Glorious weather at lunchtime in the gardens at Hotel Bildungszentrum 21.

Thursday was an early start for the biomolecules session chaired by John Simons and included a fascinating conversation over ways in which gas-phase and condensed-phase scientists could work together. Another notable dialogue was between Klaas Wynne and Martina Havenith over her paper. We returned to the Hotel Bildungszentrum 21 for a lovely lunch in the garden before beginning session 3 on theoretical spectroscopy, chaired by Casey Hynes.

: The large guild hall at Safran Zunft was a fantastic location for the concert and conference dinner.

The conference dinner was held at Safran Zunft and before the meal began we were treated to a concert of English and Italian duets blending the comic and tragic sides of love. The food was exceptional and after dinner the Faraday Loving Cup was circulated around the entire room. Mike Ashfold, the current President of the Faraday Division was sporting the spectacular badge of office and gave a tremendous speech despite claiming that ‘speeches weren’t his thing‘! The Skinner Poster Prize was awarded to Andreas Messmer, from Goethe-University, for his poster on structure determination of reactive catalyst-substrate complexes by 2D infrared spectroscopy.

: (Left) Mike Ashfold giving his speech as President of the Faraday division at the conference dinner. (Centre) Takeshi Oka drinking from the Loving cup with Gerard Meije getting ready for his turn. (Right) FD150 scientific committee chair John Maier presenting the Skinner poster prize to Andreas Messmer.

Luckily Friday’s session on spectroscopy for dynamics, chaired by Mike Ashfold, wasn’t quite such an early start. John Muenter was keen to point out that David Nesbitt’s paper referenced his daughter’s PhD thesis! Martin Quack summed up the conference very thoroughly in his concluding remarks, stating that it was “by far the best organised meeting I’ve seen thanks to John Maier and the organising committee“. We think everyone who attended the conference would concur that John Maier and Stefan Willitsch, along with everyone else involved, certainly did a fantastic job.

Jennifer Newton and Tina Hodkinson

Keep an eye out for the published volume of this Faraday Discussion, which will be going online this summer – or sign-up to our free contents e-alerts to have Faraday Discussion 150 delivered straight to your inbox!

We welcome your ideas, contact Faraday Discussions with your topic proposal for a future Discussion

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Nano Fit-ness: Helping Enzymes Stay Active and Keep in Shape

08 Apr 2011

Researchers at Rensselaer Polytechnic Institute Discover New Method To Boost Enzymatic Activity

Proteins are critically important to life and the human body. They are also among the most complex molecules in nature, and there is much we still don’t know or understand about them.

One key challenge is the stability of enzymes, a particular type of protein that speeds up, or catalyzes, chemical reactions. Taken out of their natural environment in the cell or body, enzymes can quickly lose their shape and denature. Everyday examples of enzymes denaturing include milk going sour, or eggs turning solid when boiled.

Rensselaer researchers confined lysozyme and other enzymes inside carefully engineered nanoscale holes. Instead of denaturing, these embedded enzymes mostly retained their 3-D structure and exhibited a significant increase in activity. Copyright Rensselaer Polytechnic Institute

Rensselaer Polytechnic Institute Professor Marc-Olivier Coppens has developed a new technique for boosting the stability of enzymes, making them useful under a much broader range of conditions. Coppens confined lysozyme and other enzymes inside carefully engineered nanoscale holes, or nanopores. Instead of denaturing, these embedded enzymes mostly retained their 3-D structure and exhibited a significant increase in activity.

Read full press release: http://news.rpi.edu/update.do?artcenterkey=2851

Read the PCCP paper:
Effects of surface curvature and surface chemistry on the structure and activity of proteins adsorbed in nanopores
Lung-Ching Sang and Marc-Olivier Coppens
Phys. Chem. Chem. Phys., 2011, 13, 6689-6698

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‘HOT’ paper: Direct electro-deposition of graphene from aqueous suspensions

08 Apr 2011

Graphene oxide, dispersed in water, can be electrochemically reduced to thin conductive graphene films by adjusting the conductivity of the suspension, say scientists from Australia.

Read this HOT PCCP paper today:

Direct electro-deposition of graphene from aqueous suspensions
M Hilder et al. Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/c1cp20173e

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HOT PCCP Perspective: Multiscale modeling of soft matter

06 Apr 2011

Read this ‘HOT’ PCCP Perspctive review article just published:

Multiscale modeling of soft matter: scaling of dynamics
Dominik Fritz, Konstantin Koschke, Vagelis A. Harmandaris, Nico F. A. van der Vegt and Kurt Kremer
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C1CP20247B

This feature article discusses how multiscale simulations combining atomistic and coarse-grained representations require an understanding of how time scales on the two resolution levels are connected.

This article is part of the forthcoming PCCP themed issue on Multiscale Modeling, Guest Edited by Matthias Bickelhaupt, Peter Bolhuis and Lucas Visscher. Look out for the Multiscale Modeling issue coming in May 2011 – sign-up to the PCCP e-alert to recieve it direct to your inbox!

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FD150: Frontiers in Spectroscopy conference kicks off!

06 Apr 2011

Faraday Discussion 150 started today in Basel, Switzerland.

This Discussion is titled ‘Frontiers in Spectroscopy’ and aims to review recent advances in spectroscopy and identify current frontiers of research and future directions. The meeting brings together both experimentalists and theoreticians, and scientists from different fields including chemistry, physics, the biosciences and related disciplines.

Check out the Faraday Discussions twitter feed (@Faraday_D) this week for latest news from the FD150!

Sign-up to the Faraday Discussions free e-alert to be notified when this volume is published online in summer 2011!

Plenary Speakers:

Takeshi Oka (Introductory)
University of Chicago, USA
Martin Quack (Closing)
ETH Zürich, Switzerland
Martin Head-Gordon
University of California, Berkeley, USA
David Klug
Imperial College London, UK
Todd Martínez
Stanford University, USA
Frédéric Merkt
ETH Zürich, Switzerland
David Nesbitt
JILA / University of Colorado, Boulder, USA
Albert Stolow
National Research Council, Ottawa, Canada
Jun Ye
JILA / University of Colorado, Boulder, USA
Timothy Zwier
Purdue University, USA

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