Author Archive

Editor’s Choice: Theoretical and Computational Chemistry

journal cover  imagePhysical Chemistry Chemical Physics (PCCP) Advisory Board members Stefan Grimme, Dage Sundholm and So Hirata, experts in the field of theoretical and computational chemistry, have picked their favourite articles recently published in this area in PCCP. This collection highlights the breadth of theoretical research featured in PCCP.

Theory is an important part of PCCP, which is supported by the theoretical and computational chemists on our Editorial and Advisory Boards. In addition to Professors Grimme, Sundholm and Hirata, these include Carlo Adamo, Vincenzo Barone, Matthais Bickelhaupt, David Clary, Alain Fuchs, Peter Gill, Martin Head-Gordon, Pavel Hobza, Roman Krems, Todd Martinez, Pekka Pyykkö, Joachim Sauer, Berend Smit and Hans-Joachim Werner.

Read our Editor’s choice ‘theory’ selection for free today:

New electron correlation theories for transition metal chemistry
Konrad H. Marti and Markus Reiher
DOI: 10.1039/C0CP01883J

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
Joel M. Bowman, Gábor Czakó and Bina Fu
DOI: 10.1039/C0CP02722G

Forward–backward semiclassical and quantum trajectory methods for time correlation functions
Nancy Makri
DOI: 10.1039/C0CP02374D

Electronic structure in real time: mapping valence electron rearrangements during chemical reactions
Philippe Wernet
DOI: 10.1039/C0CP02934C

The polymorphism of ice: five unresolved questions
Christoph G. Salzmann, Paolo G. Radaelli, Ben Slater and John L. Finney
DOI: 10.1039/C1CP21712G

Relativity and the mercury battery
Patryk Zaleski-Ejgierd and Pekka Pyykkö
DOI: 10.1039/C1CP21738K

Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane
Leonardus W. Jenneskens, Remco W. A. Havenith, Alessandro Soncini and Patrick W. Fowler
DOI: 10.1039/C1CP21950B

Ab initio molecular dynamics simulations of a binary system of ionic liquids
Marc Brüssel, Martin Brehm, Thomas Voigt and Barbara Kirchner
DOI: 10.1039/C1CP21550G

On the physisorption of water on graphene: a CCSD(T) study
Elena Voloshina, Denis Usvyat, Martin Schütz, Yuriy Dedkov and Beate Paulus
DOI: 10.1039/C1CP20609E

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

Interlayer interaction and relative vibrations of bilayer graphene
Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik and Boris V. Potapkin
DOI: 10.1039/C0CP02614J

Demystifying the solvatochromic reversal in Brooker’s merocyanine dye
N. Arul Murugan, Jacob Kongsted, Zilvinas Rinkevicius and Hans Ågren
DOI: 10.1039/C0CP01014F

Microscopic structure and dynamics of air/water interface by computer simulations—comparison with sum-frequency generation experiments
Yanting Wang, Nathan O. Hodas, Yousung Jung and R. A. Marcus
DOI: 10.1039/C0CP02745F

Pseudo Jahn–Teller origin of cistrans and other conformational changes. The role of double bonds
Pablo Garcia-Fernandez, Yang Liu, Isaac B. Bersuker and James E. Boggs
DOI: 10.1039/C0CP00900H

Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space
Joshua W. Hollett and Peter M. W. Gill
DOI: 10.1039/C0CP02154G

Potential energy surfaces for gas-surface reactions
Terry J. Frankcombe and Michael A. Collins
DOI: 10.1039/C0CP01843K

Temperature dependence of crystal growth of hexagonal ice (Ih)
Dmitri Rozmanov and Peter G. Kusalik
DOI: 10.1039/C1CP21210A

A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field
DeCarlos E. Taylor, Fazle Rob, Betsy M. Rice, Rafal Podeszwa and Krzysztof Szalewicz
DOI: 10.1039/C1CP21342C

Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?
Péter G. Szalay, Filip Holka, Julien Fremont, Michael Rey, Kirk A. Peterson and Vladimir G. Tyuterev
DOI: 10.1039/C0CP01334J

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
Francisco José Avila Ferrer, Roberto Improta, Fabrizio Santoro and Vincenzo Barone
DOI: 10.1039/C1CP22115A

First-principles calculation of electronic spectra of light-harvesting complex II
Carolin König and Johannes Neugebauer
DOI: 10.1039/C0CP02808H

Beyond the Förster formulation for resonance energy transfer: the role of dark states
C. Sissa, A. K. Manna, F. Terenziani, A. Painelli and S. K. Pati
DOI: 10.1039/C1CP21004A

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

PCCP now offers you the chance to publish your accepted article as an Accepted Manuscript. This means that your research is available, in citable form, to the community even more rapidly. Click here for more information.

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Editor’s Choice: Nanoscale Chemistry

Journal coverPhysical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Paul Mulvaney, an expert in the field of nanoscale chemistry, has picked his favourite articles recently published in this area in PCCP.
Read Professor Mulvaney’s Editor’s choice selection, along with his comments on each article, for free today:

A timely review of the rapidly developing field of a nanocrystal self-assembly. This perspective discusses the new techniques emerging and the exciting new materials created. The focus is on thiol derivatized gold particles but will be of interest to anyone interested in nanocrystal assembly:

Functional noble metal nanoparticle superlattices grown at interfaces
Keisaku Kimura and Thalappil Pradeep
DOI: 10.1039/C1CP22279A

A review of electron transfer dynamics of nanoparticle-modified electrodes. This review certainly suggests wet-chemical electronics is coming of age:

Electrochemical charge transfer mediated by metal nanoparticles and quantum dots
Gabriela P. Kissling, David O. Miles and David J. Fermín
DOI: 10.1039/C1CP21996K

An in-depth review of the controversy surrounding the detection and measurement difficulties associated with multi-exciton generation. The article suggests some novel ways forward:

Multiple exciton generation in nanocrystal quantum dots – controversy, current status and future prospects
David J. Binks
DOI: 10.1039/C1CP20225A

An exciting review by leading researchers of the issues involving energy relaxation during NC–NC interactions:

Energetics and dynamics of exciton–exciton interactions in compound colloidal semiconductor quantum dots
Zvicka Deutsch, Assaf Avidan, Iddo Pinkas and Dan Oron
DOI: 10.1039/C0CP02253E

Catalysis is one of the outstanding areas in physical chemistry where empirical breakthroughs lead theory and understanding. This review tries to capture the main trends in the application and design of nano crystals in catalysis. A good read for those who think catalysis can’t be tackled rationally:

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

An interesting paper, which finds further evidence for multi-exciton generation in PbS:

Electronic and surface properties of PbS nanoparticles exhibiting efficient multiple exciton generation
Samantha J. O. Hardman, Darren M. Graham, Stuart K. Stubbs, Ben F. Spencer, Elaine A. Seddon, Ho-Ting Fung, Sandra Gardonio, Fausto Sirotti, Mathieu G. Silly, Javeed Akhtar, Paul O’Brien, David J. Binks and Wendy R. Flavell
DOI: 10.1039/C1CP22330E

Freund and colleagues demonstrate size dependent binding of CO to Pd. Given the importance of CO removal as a pollutant, this is a particularly exciting piece of work that also shows systematic understanding of “nanoscale” effects in catalysis is possible:

Adsorption energetics of CO on supported Pd nanoparticles as a function of particle size by single crystal microcalorimetry
J. M. Flores-Camacho, J.-H. Fischer-Wolfarth, M. Peter, C. T. Campbell, S. Schauermann and H.-J. Freund
DOI: 10.1039/C1CP21677E

Cationic surfactants normally present in these rods makes their use cumbersome. Hu and Gao show that the use of amphiphilic coatings helps gold nanorods to work efficiently:

Multilayer coating of gold nanorods for combined stability and biocompatibility
Xiaoge Hu and Xiaohu Gao
DOI: 10.1039/C0CP02434A

The authors show that interactions between nanocrystals affects the tunneling current between an STM tip and the NCs:

Controlled electrostatic assembly of quantum dots vis-à-vis their electronic coupling and transport gap
Batu Ghosh and Amlan J. Pal
DOI: 10.1039/C0CP02729D

This paper shows that a single nanoparticle can be detected when it is driven through a nanopore electrophoretically. Particularly interesting is the role of the double layer around not just the pore but also the particle in determining the sensitivity of this process:

Electrokinetic particle translocation through a nanopore
Ye Ai and Shizhi Qian
DOI: 10.1039/C0CP02267E

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial board we invite you to submit your best work to PCCP.

PCCP now offers you the chance to publish your accepted article as an Accepted Manuscript. This means that your research is available, in citable form, to the community even more rapidly. Click here to find out more.

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PCCP Perspective: Tailored heterogenous catalysis using colloidal nanoparticles

Colloidal nanoparticles capped with organic ligands can be used to catalyze reactions in the gas phase. Their various advantages include size and morphology control as well as enhanced stability and protection of the catalyst compared to uncapped nanoparticles.

Sonström and Bäumer describe the state of the art in this exciting research area and give their perspective on its future challenges and opportunities.

Read their PCCP Perspective now:

Supported colloidal nanoparticles in heterogeneous gas phase catalysis: on the way to tailored catalysts
P. Sonström and M. Bäumer
Phys. Chem. Chem. Phys., 2011
DOI: 10.1039/C1CP22048A

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Editor’s Choice: Electrochemistry

journal cover imagePhysical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Rob Hillman, an expert in the field of electrochemistry, has picked his favourite articles recently published in this area in PCCP. He has also added his own comments on why he particularly liked each article.

Read Professor Hillman’s Editor’s choice selection along with his comments on each article today:

An authoritative and insightful review of protein film electrochemistry and the molecular basis of activity-potential relationships exemplified by nitrate reductase:

The relationship between redox enzyme activity and electrochemical potential—cellular and mechanistic implications from protein film electrochemistry
Andrew J. Gates, Gemma L. Kemp, Chun Yip To, James Mann, Sophie J. Marritt, Andrew G. Mayes, David J. Richardson and Julea N. Butt
DOI: 10.1039/C0CP02887H

Observation of a novel correlation between mechanical deformation (surface strain) and adsorption energetics, as classically manifested via “volcano” plots for hydrogen evolution kinetics:

Impact of surface mechanics on the reactivity of electrodes
J. Weissmüller, R. N. Viswanath, L. A. Kibler and D. M. Kolb
DOI: 10.1039/C0CP01742F

Sophisticated integration of quantum calculations and kinetic measurements for coupled proton-electron transfers in H-bond relay systems:

H-bond relays in proton-coupled electron transfers. Oxidation of a phenol concerted with proton transport to a distal base through an OH relay
Cyrille Costentin, Marc Robert, Jean-Michel Savéant and Cédric Tard
DOI: 10.1039/C0CP02275F

Collisions of single nanoparticles with a microelectrode produce distinct electrocatalytic signatures, according to whether the particles stick to the surface or interact only transiently:

Stochastic electrochemistry with electrocatalytic nanoparticles at inert ultramicroelectrodes—theory and experiments
Seong Jung Kwon, Hongjun Zhou, Fu-Ren F. Fan, Vasily Vorobyev, Bo Zhang and Allen J. Bard
DOI: 10.1039/C0CP02543G

Sophisticated theoretical modelling of Pt clusters on Pd shell over Au core nanoparticles providing new insights into electrocatalytic activity and suggesting an unexpected growth mode:

A density functional theory approach to mushroom-like platinum clusters on palladium-shell over Au core nanoparticles for high electrocatalytic activity
Sai Duan, Ping-Ping Fang, Feng-Ru Fan, Ian Broadwell, Fang-Zu Yang, De-Yin Wu, Bin Ren, Christian Amatore, Yi Luo, Xin Xu and Zhong-Qun Tian
DOI: 10.1039/C1CP20096H

Application of classical electrodeposition nucleation theory, coupled with EXAFS speciation, to metal deposition from novel green media:

Double layer effects on metal nucleation in deep eutectic solvents
Andrew P. Abbott, John C. Barron, Gero Frisch, Stephen Gurman, Karl S. Ryder and A. Fernando Silva
DOI: 10.1039/C0CP02244F

Spectroscopic characterization of ethanol electrooxidation on complex, but well-defined, Sn-modified Pt surfaces, including isotopic tracking of the fate of molecular fragments:

Electrochemical and spectroscopic studies of ethanol oxidation on Pt stepped surfaces modified by tin adatoms
Vinicius Del Colle, Janaina Souza-Garcia, Germano Tremiliosi-Filho, Enrique Herrero and Juan M. Feliu
DOI: 10.1039/C1CP20546C

Detailed imaging, scanning tunnelling spectroscopy and electron transfer rate determinations for surface-bound transition metal complexes:

Voltammetry and in situ scanning tunnelling spectroscopy of osmium, iron, and ruthenium complexes of 2,2′:6′,2′′-terpyridine covalently linked to Au(111)-electrodes
Princia Salvatore, Allan Glargaard Hansen, Kasper Moth-Poulsen, Thomas Bjørnholm, Richard John Nichols and Jens Ulstrup
DOI: 10.1039/C1CP21197H

Pd nanoparticles are required to nucleate Au nanoparticle formation at a liquid/liquid interface, following interfacial transfer into the organic phase of a species shown by XANES to be [AuCl4]:

Inhibited and enhanced nucleation of gold nanoparticles at the water|1,2-dichloroethane interface
Yvonne Gründer, Huong L. T. Ho, J. Fred W. Mosselmans, Sven L. M. Schroeder and Robert A. W. Dryfe
DOI: 10.1039/C1CP21536A

Elegant templated electrochemical fabrication of complex interfacial structures for controlled SERS enhancement of organic adsorbate:

SERS from two-tier sphere segment void substrates
Robert P. Johnson, Sumeet Mahajan, Mamdouh E. Abdelsalam, Robin M. Cole, Jeremy J. Baumberg, Andrea E. Russell and Philip N. Bartlett
DOI: 10.1039/C1CP21126A

Elegant in situ EXAFS on well-defined Pt surfaces yields features of PtO formation relevant to oxygen reduction in fuel cells:

In situ X-ray probing reveals fingerprints of surface platinum oxide
Daniel Friebel, Daniel J. Miller, Christopher P. O’Grady, Toyli Anniyev, John Bargar, Uwe Bergmann, Hirohito Ogasawara, Kjartan Thor Wikfeldt, Lars G. M. Pettersson and Anders Nilsson
DOI: 10.1039/C0CP01434F

Novel generic model for an electrochemical oscillator, showing complex spatiotemporal patterns with shrimp-like domains:

Self-organized distribution of periodicity and chaos in an electrochemical oscillator
Melke A. Nascimento, Jason A. C. Gallas and Hamilton Varela
DOI: 10.1039/C0CP01038C

Ag deposit structure is determined by the concentrations of silver precursor and the reductant in the two liquid phases; careful optimization yields nanowires:

The growth of single crystal silver wires at the nitrobenzene|water interface
Ulrich Hasse, Gottfried J. Palm, Winfried Hinrichs, Jan Schäfer and Fritz Scholz
DOI: 10.1039/C0CP01469A

A combination of spectroscopic probes yields insight into the interactions between oligothiophenes and carbon nanotubes:

The charging of the carbon nanotube/oligothiophene interphase as studied by in situ electron spin resonance/UV-Vis-NIR spectroelectrochemistry
Kinga Haubner, Karol Luspai, Peter Rapta and Lothar Dunsch
DOI: 10.1039/C1CP20738E

Au nanoparticles at the water/dichloroethane interface enhance photocurrents associated with quenching of a Zn(porphyrin)species by ferrocene:

Photocurrents at polarized liquid|liquid interfaces enhanced by a gold nanoparticle film
Delphine Schaming, Mohamad Hojeij, Nathalie Younan, Hirohisa Nagatani, Hye Jin Lee and Hubert H. Girault

DOI: 10.1039/C1CP22072A

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

PCCP now offers you the chance to publish your accepted article as an Accepted Manuscript. This means that your research is available, in citable form, to the community even more rapidly. Click here to find out more.

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Editor’s Choice: Catalysis and surface chemistry

journal cover imagePhysical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Yasuhiro Iwasawa, an expert in the field of catalysis and surface chemistry, has picked his favourite articles recently published in this area in PCCP.

Read Professor Iwasawa’s Editor’s choice selection today:

Single-molecule nanoscale electrocatalysis
Hao Shen, Weilin Xu and Peng Chen
DOI: 10.1039/C000448K

Nanoporous gold: a new material for catalytic and sensor applications
Arne Wittstock, Jürgen Biener and Marcus Bäumer
DOI: 10.1039/C0CP00757A

Characterization of Fe sites in Fe-zeolites by FTIR spectroscopy of adsorbed NO: are the spectra obtained in static vacuum and dynamic flow set-ups comparable?
Gloria Berlier, Carlo Lamberti, Mickaël Rivallan and Guido Mul
DOI: 10.1039/B917646M

The role of Cu on the reduction behavior and surface properties of Fe-based Fischer–Tropsch catalysts
Emiel de Smit, Frank M. F. de Groot, Raoul Blume, Michael Hävecker, Axel Knop-Gericke and Bert M. Weckhuysen
DOI: 10.1039/B920256K

Oscillatory behaviour of catalytic properties, structure and temperature during the catalytic partial oxidation of methane on Pd/Al2O3
Bertram Kimmerle, Alfons Baiker and Jan-Dierk Grunwaldt
DOI: 10.1039/B924001B

Combined TPRx, in situ GISAXS and GIXAS studies of model semiconductor-supported platinumcatalysts in the hydrogenation of ethane
Sonja A. Wyrzgol, Susanne Schäfer, Sungsik Lee, Byeongdu Lee, Marcel Di Vece, Xuebing Li, Sönke Seifert, Randall E. Winans, Martin Stutzmann, Johannes A. Lercher and Stefan Vajda
DOI: 10.1039/B926493K

In situ time-resolved DXAFS for the determination of kinetics of structural changes of H-ZSM-5-supported active Re-cluster catalyst in the direct phenol synthesis from benzene and O2
Mizuki Tada, Yohei Uemura, Rajaram Bal, Yasuhiro Inada, Masaharu Nomura and Yasuhiro Iwasawa
DOI: 10.1039/C000843P

Hydrogen induced CO activation on open Ru and Co surfaces
Sharan Shetty and Rutger A. van Santen
DOI: 10.1039/B926731J

Size-selected clusters as heterogeneous model catalysts under applied reaction conditions
Sebastian Kunz, Katrin Hartl, Markus Nesselberger, Florian F. Schweinberger, GiHan Kwon, Marianne Hanzlik, Karl J. J. Mayrhofer, Ueli Heiz and Matthias Arenz
DOI: 10.1039/C0CP00288G

Pt promotion and spill-over processes during deposition and desorption of upd-Had and OHad on PtxRu1−x/Ru(0001) surface alloys
Harry E. Hoster, Michael J. Janik, Matthew Neurock and R. Jürgen Behm
DOI: 10.1039/C003635H

O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters
Alberto Roldán, Josep Manel Ricart, Francesc Illas and Gianfranco Pacchioni
DOI: 10.1039/C004110F

Unravelling the atomic structure of cross-linked (1 × 2) TiO2(110)
Hans Hermann Pieper, Krithika Venkataramani, Stefan Torbrügge, Stephan Bahr, Jeppe V. Lauritsen, Flemming Besenbacher, Angelika Kühnle and Michael Reichling
DOI: 10.1039/C0CP00160K

‘Nanoreactors’ for photocatalytic H2 evolution in oil–water biphase systems
Jiehua Liu, Xiangfeng Wei, Yaolun Yu, Xin Wang, Wei-Qiao Deng and Xue-Wei Liu
DOI: 10.1039/C0CP01396J

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

PCCP now offers you the chance to publish your accepted article as an Accepted Manuscript. This means that your research is available, in citable form, to the community even more rapidly. Click here to find out more.

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Editor’s Choice: Excited states, proton and electron transfer

journal cover imagePhysical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Carlo Adamo, an expert in the fields of excited states, proton and electron transfer, has picked his favourite articles recently published in this area in PCCP.

Read Professor Adamo’s Editor’s choice selection for free today:

Quantum coherence and its interplay with protein environments in photosynthetic electronic energy transfer
Akihito Ishizaki, Tessa R. Calhoun, Gabriela S. Schlau-Cohen and Graham R. Fleming
DOI: 10.1039/C003389H

Energetics and dynamics of proton transfer reactions along short water wires
Ville R. I. Kaila and Gerhard Hummer
DOI: 10.1039/C1CP21112A

Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
Marcus Böckmann, Dominik Marx, Christine Peter, Luigi Delle Site, Kurt Kremer and Nikos L. Doltsinis
DOI: 10.1039/C0CP01661F

Combined effect of stacking and solvation on the spontaneous mutation in DNA
José P. Cerón-Carrasco, José Zúñiga, Alberto Requena, Eric A. Perpète, Catherine Michaux and Denis Jacquemin
DOI: 10.1039/C1CP20946A

QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed
Qiao Sun, Markus Doerr, Zhen Li, Sean C. Smith and Walter Thiel
DOI: 10.1039/B918523B

Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study
Tangui Le Bahers, Frédéric Labat, Thierry Pauporté and Ilaria Ciofini
DOI: 10.1039/C004358C

Theoretical study of the opsin shift of deprotonated retinal schiff base in the M state of bacteriorhodopsin
Kazuhiro J. Fujimoto, Kota Asai and Jun-ya Hasegawa
DOI: 10.1039/C0CP00361A

Multiscale quantum mechanics/electromagnetics simulation for electronic devices
ChiYung Yam, Lingyi Meng, GuanHua Chen, Quan Chen and Ngai Wong
DOI: 10.1039/C1CP20766K

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach
Vincenzo Barone, Julien Bloino, Susanna Monti, Alfonso Pedone and Giacomo Prampolini
DOI: 10.1039/C0CP01320J

Insights on the mechanism of proton transfer reactions in amino acids
Fernanda Duarte, Esteban Vöhringer-Martinez and Alejandro Toro-Labbé
DOI: 10.1039/C0CP02076A

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

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Editor’s Choice: Ultracold Molecules

Physical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Roman Krems, an expert in the field of ultracold molecules, has picked his favourite articles recently published in this area in PCCP.

Read Professor Krems’ Editor’s choice selection today:

A dipolar gas of ultracold molecules
K.-K. Ni, S. Ospelkaus, D. J. Nesbitt, J. Ye and D. S. Jin
DOI: 10.1039/B911779B

Cold heteromolecular dipolar collisions
Brian C. Sawyer, Benjamin K. Stuhl, Mark Yeo, Timur V. Tscherbul, Matthew T. Hummon, Yong Xia, Jacek Kłos, David Patterson, John M. Doyle and Jun Ye
DOI: 10.1039/C1CP21203F

Inelastic collisions of ultracold polar LiCs molecules with caesium atoms in an optical dipole trap
Johannes Deiglmayr, Marc Repp, Roland Wester, Olivier Dulieu and Matthias Weidemüller
DOI: 10.1039/C1CP21396B

Trapping cold molecular hydrogen
Ch. Seiler, S. D. Hogan and F. Merkt
DOI: 10.1039/C1CP21276A

Formation and dynamics of van der Waals molecules in buffer-gas traps
Nathan Brahms, Timur V. Tscherbul, Peng Zhang, Jacek Kłos, Robert C. Forrey, Yat Shan Au, H. R. Sadeghpour, A. Dalgarno, John M. Doyle and Thad G. Walker
DOI: 10.1039/C1CP21317B

Universal ultracold collision rates for polar molecules of two alkali-metal atoms
Paul S. Julienne, Thomas M. Hanna and Zbigniew Idziaszek
DOI: 10.1039/C1CP21270B

A bright, slow cryogenic molecular beam source for free radicals
J. F. Barry, E. S. Shuman and D. DeMille
DOI: 10.1039/C1CP20335E

A cryogenic beam of refractory, chemically reactive molecules with expansion cooling
Nicholas R. Hutzler, Maxwell F. Parsons, Yulia V. Gurevich, Paul W. Hess, Elizabeth Petrik, Ben Spaun, Amar C. Vutha, David DeMille, Gerald Gabrielse and John M. Doyle
DOI: 10.1039/C1CP20901A

Production of cold bromine atoms at zero mean velocity by photodissociation
W. G. Doherty, M. T. Bell, T. P. Softley, A. Rowland, E. Wrede and D. Carty
DOI: 10.1039/C0CP02472D

Cooling and collisions of large gas phase molecules
David Patterson, Edem Tsikata and John M. Doyle
DOI: 10.1039/C002764B

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

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Call for papers: “Interfaces with Ionic Liquids” themed issue

Physical Chemistry Chemical Physics (PCCP) is delighted to announce a forthcoming high-profile themed issue:

Interfaces with Ionic Liquids

Guest Editor: Frank Endres

We invite you to submit a high quality manuscript of original, unpublished research with a focus on the interfaces of ionic liquids with gas/vacuum, solid surfaces and other liquids, both experimental and theoretical aspects.

Deadline for submissions: 30 November 2011.

This will be the official themed issue of the international Bunsentagung 2012 meeting on the theme of “Ionic Liquids” organised by the Deutsche Bunsen-Gesellschaft which takes place from 17-19 May 2012 in Leipzig, Germany.  The plenary speakers at the meeting are Ken Seddon, Masayoshi Watanabe, Doug MacFarlane and Cinzia Chiappe. We will be freely distributing the printed themed issue at this meeting, maximising the visibility and profile of all published papers.

All submissions will be subject to rigorous peer review to meet the high standards of PCCP. Further details about PCCP can be found on our website www.rsc.org/pccp.

When you submit your article, please indicate that it is for the themed issue.

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Dissolving salt is more complex than you might think

Michaelides et al. have investigated how NaCl dissolves in water using ab initio modelling of the system. The process involves several steps and begins with the loss of Cl ions. An improved understanding of the dissolution process of salt could be applied to many environmental and atmospheric chemistry problems.

This interesting research is also highlighted on the website of University College London’s Chemistry Department.

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Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
Li-Min Liu, Alessandro Laio and Angelos Michaelides
Phys. Chem. Chem. Phys., 2011, 13, 13162-13166
DOI: 10.1039/C1CP21077G

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3D graphene structures are potential gas separation membranes

HOT PCCP Communication

A 3D network structure made of graphene planes with carbon nanotube pillars has been modeled by Polish scientists. These materials show great promise for application as gas separation membranes.

Read the full article:

Pillared graphene as a gas separation membrane
Radosław P. Wesołowski and Artur P. Terzyk
DOI: 10.1039/C1CP21590F

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