Archive for the ‘Hot Article’ Category

Recent HOT PCCP articles

Please check out the following HOT PCCP articles, these have been made free to access for a limited time:

Charge generation in polymer–fullerene bulk-heterojunction solar cellsCharge generation in polymer–fullerene bulk-heterojunction solar cells
Feng Gao and Olle Inganäs  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01814A

Is HO3 multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion
A. J. C. Varandas  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01757A

Strong enhancement of parity violation effects in chiral uranium compounds
Michael Wormit, Małgorzata Olejniczak, Anna-Lena Deppenmeier, Anastasia Borschevsky, Trond Saue and Peter Schwerdtfeger
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01904K

Improving the photocatalytic activity and anti-photocorrosion of semiconductor ZnO by coupling with versatile carbonOn the origin of ionicity in ionic liquids. Ion pairing versus charge transfer
Chuang Han, Min-Quan Yang, Bo Weng and Yi-Jun Xu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP02189D

On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer
Oldamur Hollóczki, Friedrich Malberg, Tom Welton and Barbara Kirchner  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01177E

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Recent HOT PCCP articles

Check out the following HOT PCCP articles, they have all been made free to access for a limited time:Quantitative measurement and mechanisms for CH4 production from hydrates with the injection of liquid CO2

Quantitative measurement and mechanisms for CH4 production from hydrates with the injection of liquid CO2
Bo Ram Lee, Carolyn A. Koh and Amadeu K. Sum  
Phys. Chem. Chem. Phys., 2014,16, 14922-14927
DOI: 10.1039/C4CP01780C

Novel high-efficiency crystalline-silicon-based compound heterojunction solar cells: HCT (heterojunction with compound thin-layer)
Yiming Liu, Yun Sun, Wei Liu and Jianghong Yao
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00668B

CdS nanorod arrays with TiO2 nano-coating for improved photostability and photocatalytic activity
Liangpeng Wu, Yulan Zhang, Xinjun Li and Chaoping Cen  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01347F

Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo studyAre hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study
Matthew L. Jones, Reesha Dyer, Nigel Clarke and Chris Groves
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01626B

Analysis of parahydrogen polarized spin system in low magnetic fields
P. Türschmann, J. Colell, T. Theis, B. Blümich and S. Appelt  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01807A

Bimetallic alloys in action: dynamic atomistic motifs for electrochemistry and catalysis
Jonathan E. Mueller, Petr Krtil, Ludwig A. Kibler and Timo Jacob  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01591F

Critical adsorption of polyelectrolytes onto charged Janus nanospheresMolecular collisions coming into focus
Sidney J. de Carvalho, Ralf Metzler and Andrey G. Cherstvy
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP02207F

Molecular collisions coming into focus
Jolijn Onvlee, Sjoerd N. Vogels, Alexander von Zastrow, David H. Parker and Sebastiaan Y. T. van de Meerakker
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01519C

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

What’s really going on in the C60 anion? The answer will probably surprise you.

I know I’ve highlighted articles on fullerenes before in this blog, and although I try not to repeat myself too often, the ever evolving story of C60 is a topic too interesting to stay away from. This time around I’ve been learning about the extra special properties of anionic C60, as recently described by Klaimen and co-authors.

One of the most exciting things about the C60 anion is that it has electronically bound excited states, a property not shared by less exciting molecules of similar electron affinity. In this paper, the authors delve into the all-important, but hitherto unanswered, question of why it is that these excited states are able to exist. In order to do so, they turn to high level theory, which allows them to consider the full electron densities of both the anion and the neutral molecule in order to gain their new insight.

The conclusion the authors reach is simultaneously important, neat and potentially liable to cause controversy. If that prospect piques your interest, then I suggest you go and read the article to find out all the details, as they’re best read in the authors’ own words.

By Victoria Parkes, Guest web writer based at the University of Nottingham

Read the full article in PCCP here: All for one and one for all: accommodating an extra electron in C60

Shachar Klaiman, Evgeniy V. Gromov and Lorenz S. Cederbaum

Phys. Chem. Chem. Phys., 2014, 16, 13287–13293

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Recent HOT PCCP articles

Check out the following HOT PCCP articles, these are free to access for a limited time!

Ultrafast charge separation and nongeminate electron–hole recombination in organic photovoltaicsUltrafast charge separation and nongeminate electron–hole recombination in organic photovoltaics
Samuel L. Smith and Alex W. Chin  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01791A

Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties
Petr Lazar, Radek Zbořil, Martin Pumera and Michal Otyepka  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01638F

How disorder controls the kinetics of triplet charge recombination in semiconducting organic polymer photovoltaics
Eric R. Bittner, Vladimir Lankevich, Simon Gélinas, Akshay Rao, David A. Ginger and Richard H. Friend
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01776EHow disorder controls the kinetics of triplet charge recombination in semiconducting organic polymer photovoltaics

A comparative study of Ru(II) cyclometallated complexes versus thiocyanated heteroleptic complexes: thermodynamic force for efficient dye regeneration in dye-sensitized solar cells and how low could it be?
Maqbool Hussain, Ashraful Islam, Idriss Bedja, Ravindra Kumar Gupta, Liyuan Han and Ahmed El-Shafei  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00907J

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Recent HOT PCCP articles

Check out the following HOT articles! These are all free to access for a limited time:

Exploiting level anti-crossings (LACs) in the rotating frame for transferring spin hyperpolarizationExploiting level anti-crossings (LACs) in the rotating frame for transferring spin hyperpolarization
Andrey N. Pravdivtsev, Alexandra V. Yurkovskaya, Nikita N. Lukzen, Hans-Martin Vieth and Konstantin L. Ivanov  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01445F

Photoconversion of 6,13-α-diketopentacene in the crystalline phase
Sadahiro Masuo, Katsuki Tanaka, Mariko Oe and Hiroko Yamada  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01607F

Accessing the third dimension in localization-based super-resolution microscopy
Bassam Hajj, Mohamed El Beheiry, Ignacio Izeddin, Xavier Darzacq and Maxime Dahan  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01380HAccessing the third dimension in localization-based super-resolution microscopy

Nanoparticle impacts reveal magnetic field induced agglomeration and reduced dissolution rates
Kristina Tschulik and Richard G. Compton
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01618A

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Recent HOT PCCP articles

Experimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffractionExperimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffraction
F. F. Porcher, M. Souhassou and C. E. P. Lecomte  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55397C

CH–π hydrogen bonds in biological macromolecules
Motohiro Nishio, Yoji Umezawa, Jacques Fantini, Manfred S. Weiss and Pinak Chakrabarti
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00099D

Alkaline O2 reduction on oxide-derived Au: high activity and 4e selectivity without (100) facets
Xiaoquan Min, Yihong Chen and Matthew W. Kanan  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01337A

Density functional tight binding: values of semi-empirical methods in an ab initio era
Qiang Cui and Marcus Elstner  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00908H

Operating mechanisms of electrolytes in magnesium ion batteries: chemical equilibrium, magnesium deposition, and electrolyte oxidationHalogen bonding of electrophilic bromocarbons with pseudohalide anions
Dong Young Kim, Younhee Lim, Basab Roy, Young-Gyoon Ryu and Seok-Soo Lee  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01259C

Diastereomeric preference of a triply axial chiral binaphthyl based molecule: a concentration dependent study by chiroptical spectroscopies
Zahra Dezhahang, Mohammad Reza Poopari, Florencio Eloy Hernández, Carlos Diaz and Yunjie Xu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01704H

Halogen bonding of electrophilic bromocarbons with pseudohalide anions
Sergiy V. Rosokha, Charlotte L. Stern, Alan Swartz and Rory Stewart  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00976B

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Recent HOT PCCP articles

Please take a look at the following HOT PCCP articles, which are all free to access for a limited time!

Dielectric spectra of ionic liquids and their conversion to solvation dynamics: a detailed computational analysis of polarizable systems
Michael Schmollngruber, Christian Schröder and Othmar Steinhauser  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01236DThe influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide

Competition between excited state proton and OH transport via a short water wire: solvent effects open the gate
Gül Bekçioğlu, Christoph Allolio, Maria Ekimova, Erik T. J. Nibbering and Daniel Sebastiani  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00970C

The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide
Liam James Bennett and Glenn Jones  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00928B

Exploring few-layer graphene and graphene oxide as fillers to enhance the oxygen-atom corrosion resistance of composites
Min Yi, Zhigang Shen, Xiaohu Zhao, Lei Liu, Shuaishuai Liang and Xiaojing Zhang  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00114A

Charge carrier mobility in organic molecular materials probed by electromagnetic waves
Shu Seki, Akinori Saeki, Tsuneaki Sakurai and Daisuke Sakamaki  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00473F

Interstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic studyInterstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study
Javier Navarro-Ruiz, Mariona Sodupe, Piero Ugliengo and Albert Rimola  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00819G

New studies on molecular chirality in the gas phase: enantiomer differentiation and determination of enantiomeric excess
David Patterson and Melanie Schnell  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00417E

Crystal plane-dependent gas-sensing properties of zinc oxide nanostructures: experimental and theoretical studies
Yusuf V. Kaneti, Zhengjie Zhang, Jeffrey Yue, Quadir M. D. Zakaria, Chuyang Chen, Xuchuan Jiang and Aibing Yu  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01279H

Modeling the impedance response of mixed-conducting thin film electrodes
Chi Chen, Dengjie Chen, William C. Chueh and Francesco Ciucci  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01285B

The H + HeH+ → He + H2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants
Dario De Fazio  Direct measurements of the total rate constant of the reaction NCN + H and implications for the product branching ratio and the enthalpy of formation of NCN
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00502C

Direct measurements of the total rate constant of the reaction NCN + H and implications for the product branching ratio and the enthalpy of formation of NCN
Nancy Faßheber, Johannes Dammeier and Gernot Friedrichs  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01107D

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Gold – Not Just A Pretty Face

Graphical abstract imageGold has been revered by humanity for millennia as a decorative expression of status and a way to measure monetary wealth. It can be found pure, it doesn’t tarnish with use, and is easily worked. So far so good, and gold is still valued for those exact properties today. However, from a chemical perspective it was long considered inert, and other rarer, more expensively extracted metals became the darlings of catalysis. More recently, in a similar manner to the development of noble gas chemistry, there has been a surge of discovery and development in the uses of gold as a catalytic material.

Rodriguez and Koper provide a fascinating review of the surprising catalytic properties that have been discovered over the last few decades, with a focus on electrocatalysis. They gather up various findings from all over the world, consolidate them and tease out the recurrent themes. It seems that gold catalysts are not easily poisoned, which can only be a good thing, but can be very choosy about the types of reactions they will catalyse, with different surfaces even having different catalytic preferences. All this suggests an electrocatalyst with the potential to be highly tuneable. If that pricks your curiosity then I strongly suggest that you read this perspective article, which surely forms a useful basis for future investigations.

Electrocatalysis on gold
Paramaconi Rodriguez and Marc T. M. Koper
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00394B

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

This week’s HOT PCCP articles

Here are this week’s HOT PCCP articles, these are free to access for a limited time:

Excited states of protonated DNA/RNA basesExcited states of protonated DNA/RNA bases
Matias Berdakin, Géraldine Féraud, Claude Dedonder-Lardeux, Christophe Jouvet and Gustavo A. Pino
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00742E

On the faradaic selectivity and the role of surface inhomogeneity during the chlorine evolution reaction on ternary Ti–Ru–Ir mixed metal oxide electrocatalysts
Aleksandar R. Zeradjanin, Nadine Menzel, Wolfgang Schuhmann and Peter Strasser  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00896K

Complex refractive indices in the near-ultraviolet spectral region of biogenic secondary organic aerosol aged with ammonia
J. M. Flores, R. A. Washenfelder, G. Adler, H. J. Lee, L. Segev, J. Laskin, A. Laskin, S. A. Nizkorodov, S. S. Brown and Y. Rudich  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01009D

Covalently linked perylenetetracarboxylic diimide dimers and trimers with rigid “J-type” aggregation structure
Heyuan Liu, Li Shen, Zhaozhen Cao and Xiyou Li  
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01002G

Chirped-pulse millimeter-wave spectroscopy for dynamics and kinetics studies of pyrolysis reactions
Kirill Prozument, G. Barratt Park, Rachel G. Shaver, AnGayle K. Vasiliou, James M. Oldham, Donald E. David, John S. Muenter, John F. Stanton, Arthur G. Suits, G. Barney Ellison and Robert W. Field
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C3CP55352C

The first tyrosyl radical intermediate formed in the S2–S3 transition of photosystem IIThe first tyrosyl radical intermediate formed in the S2–S3 transition of photosystem II
Marius Retegan, Nicholas Cox, Wolfgang Lubitz, Frank Neese and Dimitrios A. Pantazis
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00696H

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters
Jonas Elm, Patrick Norman, Merete Bilde and Kurt V. Mikkelsen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP01206B

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

HOT PCCP articles this week

Check out this week’s HOT articles, which are free to access for a limited time:

Dissolution of NaCl nanocrystals: an ab initio molecular dynamics studyDissolution of NaCl nanocrystals: an ab initio molecular dynamics study
Nico Holmberg, Jian-Cheng Chen, Adam S. Foster and Kari Laasonen
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00635F

Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition
Yuko Kida, Caleb A. Class, Anthony J. Concepcion, Michael T. Timko and William H. Green
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00711E

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Shigenori Tanaka, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama and Kaori Fukuzawa
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00316KElectron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

Heat and mass transfer through interfaces of nanosized bubbles/droplets: the influence of interface curvature
Øivind Wilhelmsen, Dick Bedeaux and Signe Kjelstrup
Phys. Chem. Chem. Phys., 2014, Advance Article
DOI: 10.1039/C4CP00607K

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)