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Call for papers: Electrified Surface Chemistry
19 November 2009
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17 November 2009
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29 October 2009
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Contents list for Physical Chemistry Chemical Physics, issue 46, 2009
Front and Back Matter
Front cover
Phys. Chem. Chem. Phys., 2009, 11, 10741
DOI: 10.1039/b923051n
Contents and Highlights in Chemical Technology
Phys. Chem. Chem. Phys., 2009, 11, 10743
DOI: 10.1039/b923052c
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer and Donald G. Truhlar,
Phys. Chem. Chem. Phys., 2009, 11, 10757
DOI: 10.1039/b907148b
We introduce density functional theory and review recent progress in its application to transition metal chemistry.
Homogeneous ruthenium-based water–gas shift catalysts via supported ionic liquid phase (SILP) technology at low temperature and ambient pressure
Sebastian Werner, Normen Szesni, Richard W. Fischer, Marco Haumann and Peter Wasserscheid,
Phys. Chem. Chem. Phys., 2009, 11, 10817
DOI: 10.1039/b912688k
Water–gas shift reaction at very low temperatures and pressures was successfully carried out with novel supported ionic liquid phase (SILP) catalysts.
Melting of a tetrahedral network model of silica
R. Cabriolu, M. G. Del Pópolo and P. Ballone,
Phys. Chem. Chem. Phys., 2009, 11, 10820
DOI: 10.1039/b913358e
Thermal properties of an idealised tetrahedral network model of silica are investigated by Monte Carlo simulations. Force field models with bond-interchange rules are able to describe melting, liquid and amorphous phases of network materials.
An experimental confirmation of the products of the reaction between CN radicals and NH3
Mark A. Blitz, Paul W. Seakins and Ian W. M. Smith,
Phys. Chem. Chem. Phys., 2009, 11, 10824
DOI: 10.1039/b917734e
The H-atom yield from the CN + NH3 reaction is shown to be negligible indicating that this reaction proceeds exclusively to HCN + NH2.
Observation of a microcrystalline gel in colloids with competing interactions
Tian Hui Zhang, Jan Groenewold and Willem K. Kegel,
Phys. Chem. Chem. Phys., 2009, 11, 10827
DOI: 10.1039/b917254h
In microcrystalline gels, the microcrystals are embedded in a dense disordered network.
Anomalous length and voltage dependence of single molecule conductance
Wolfgang Haiss, Santiago Martin, Lisa E. Scullion, Laurent Bouffier, Simon J. Higgins and Richard J. Nichols,
Phys. Chem. Chem. Phys., 2009, 11, 10831
DOI: 10.1039/b910194b
The electrical conductance of short molecules between metal contacts was investigated experimentally and reasons for the observed abnormalities are discussed.
Parameterizations for ice nucleation in biological and atmospheric systems
Thomas Koop and Bernhard Zobrist,
Phys. Chem. Chem. Phys., 2009, 11, 10839
DOI: 10.1039/b914289d
New experimental data and analyses are presented of heterogeneous ice nucleation induced by mineral dust, bacteria, and in living insects.
Physical properties of nanocomposites prepared by in situ polymerization of high-density polyethylene on multiwalled carbon nanotubes
Jihun Kim, Soon Man Hong, Soonjong Kwak and Yongsok Seo,
Phys. Chem. Chem. Phys., 2009, 11, 10851
DOI: 10.1039/b913527h
In situ metallocence polymerization was used to prepare and investigate nanocomposites of multiwalled carbon nanotubes and high density polyethylene.
Fluid dynamics of evolving foams
Raquel Verdejo, Francisco J. Tapiador, Lukas Helfen, M. Mar Bernal, Natacha Bitinis and Miguel A. Lopez-Manchado,
Phys. Chem. Chem. Phys., 2009, 11, 10860
DOI: 10.1039/b913262g
Linearization of Navier–Stokes equations offers a new 
fingerprint
method to characterise coarsening in processes such as nanofilled reactive foaming.
The Jahn–Teller and pseudo-Jahn–Teller effects in the low-lying electronic states of 1,3,5-trifluorobenzene radical cation
T. Mondal and S. Mahapatra,
Phys. Chem. Chem. Phys., 2009, 11, 10867
DOI: 10.1039/b913342a
Nuclear dynamics through conical intersections in the electronically excited 1,3,5-trifluorobenzene radical cation.
A model for the response towards oxidizing gases of photoactivated sensors based on individual SnO2 nanowires
Joan Daniel Prades, Roman Jimenez-Diaz, Marta Manzanares, Francisco Hernandez-Ramirez, Albert Cirera, Albert Romano-Rodriguez, Sanjay Mathur and Joan Ramon Morante,
Phys. Chem. Chem. Phys., 2009, 11, 10881
DOI: 10.1039/b915646a
The model illustrates how powerful, straightforward and precise can be the comparison between models and individual nanowires, which offer an unprecedented control over the experimental conditions.
Polyelectrolyte compaction by pH-responsive agents
A. F. Jorge, J. M. G. Sarraguça, R. S. Dias and A. A. C. C. Pais,
Phys. Chem. Chem. Phys., 2009, 11, 10890
DOI: 10.1039/b914159f
Polyplex charge, internal structure, and polydispersity can be tuned by variations in the pH and concentration of pH-responsive condensing agents.
A low energy pathway to CuCl2 at Cu(110) surfaces
Albert F. Carley, Philip R. Davies, Krishnan R. Harikumar and Rhys V. Jones,
Phys. Chem. Chem. Phys., 2009, 11, 10899
DOI: 10.1039/b914970h
CuCl2 like species on Cu(110) arise from the unusual reactivity of transient copper adatoms released from the reduction of p(2 × 1)O.
Axle charge effects on photoinduced electron transfer processes in rotaxanes containing porphyrin and [60]fullerene
Hisahiro Sasabe, Atula S. D. Sandanayaka, Nobuhiro Kihara, Yoshio Furusho, Toshikazu Takata, Yasuyuki Araki and Osamu Ito,
Phys. Chem. Chem. Phys., 2009, 11, 10908
DOI: 10.1039/b913966d
For (C60(N);ZnP)Rot and (C60(N+);ZnP)Rot, charge-separation occurs via excited singlet and triplet states producing relatively long living (C60
-(N);ZnP+)Rot and (C60-(N+);ZnP+)Rot.
Biphasic liquid mixtures of ionic liquids and polyethylene glycols
Héctor Rodríguez, María Francisco, Mustafizur Rahman, Ning Sun and Robin D. Rogers,
Phys. Chem. Chem. Phys., 2009, 11, 10916
DOI: 10.1039/b916990c
1-Alkyl-3-methylimidazolium chloride ionic liquids can form immiscible liquid mixtures with polyethylene glycols, which might suggest applications as versatile systems with great potential for separations at elevated temperature.
Emission enhancement within gold spherical nanocavity arrays
Bincy Jose, Ronald Steffen, Ute Neugebauer, Eoin Sheridan, Reena Marthi, Robert J. Forster and Tia E. Keyes,
Phys. Chem. Chem. Phys., 2009, 11, 10923
DOI: 10.1039/b908385e
Hemispherical gold nanocavity arrays enhance the luminescence of encapsulated luminophore in solution or as self-assembled monolayers compared with emission from bulk solution or analogous cobalt arrays.
First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO3
D. Cao, M. Q. Cai, Yue Zheng and W. Y. Hu,
Phys. Chem. Chem. Phys., 2009, 11, 10934
DOI: 10.1039/b908058a
Novel magnetic properties are induced by the vacancies in nonmagnetic ferroelectric material.
Femtosecond electron detachment of aqueous bromide studied by two and three pulse spectroscopy
Martin K. Fischer, Alfred Laubereau and Hristo Iglev,
Phys. Chem. Chem. Phys., 2009, 11, 10939
DOI: 10.1039/b913688f
Pump–repump–probe spectroscopy in aqueous bromide at various temperatures: evidence for a solvent-separated electron–donor pair.
Kinetic studies of atmospherically relevant silicon chemistry. Part II: Silicon monoxide reactions
Juan C. Gómez Martín, Mark A. Blitz and John M. C. Plane,
Phys. Chem. Chem. Phys., 2009, 11, 10945
DOI: 10.1039/b911745h
The reaction kinetics of SiO with molecules of atmospheric and astrochemical relevance have been studied for the first time.
Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface
Sergey M. Kozlov, Ilya V. Yudanov, Hristiyan A. Aleksandrov and Notker Rösch,
Phys. Chem. Chem. Phys., 2009, 11, 10955
DOI: 10.1039/b916855a
At a carbon content of about half a monolayer, the formation of Cn species becomes competitive with the subsurface migration of C atoms.
Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons
Abdul Rehaman Moughal Shahi, Christopher J. Cramer and Laura Gagliardi,
Phys. Chem. Chem. Phys., 2009, 11, 10964
DOI: 10.1039/b912607d
RASPT2: a multiconfigurational method applied to polymers.
Morphology of SBA-15-directed by association processes and surface energies
Peter Linton, Juan-Carlos Hernandez-Garrido, Paul A. Midgley, Håkan Wennerström and Viveka Alfredsson,
Phys. Chem. Chem. Phys., 2009, 11, 10973
DOI: 10.1039/b913755f
A model explaining the morphology of mesoporous SBA-15 particles based on the relative surface energies of the defining faces is presented.
Modeling molecular crystals formed by spin-active metal complexes by atom–atom potentials
Anton V. Sinitskiy, Andrei L. Tchougréeff, Andrei M. Tokmachev and Richard Dronskowski,
Phys. Chem. Chem. Phys., 2009, 11, 10983
DOI: 10.1039/b908321a
Molecular crystals formed by spin-isomers of metal complexes can be efficiently modeled by the atom–atom potentials method.
An explanation for the charge on water
s surface
Angus Gray-Weale and James K. Beattie,
Phys. Chem. Chem. Phys., 2009, 11, 10994
DOI: 10.1039/b901806a
Suppression of collective dipolar fluctuations of waters near a hydroxide causes the ion's strong affinity for hydrophobic interfaces.
Geometric and electronic characteristics of active sites on TiO2-supported Au nano-catalysts: insights from first principles
Siris Laursen and Suljo Linic,
Phys. Chem. Chem. Phys., 2009, 11, 11006
DOI: 10.1039/b912641d
Mechanism for CO oxidation on supported Au, explaining the impact of the choice of precursor in the catalyst synthesis, and the pretreatment of the catalyst on the catalytic activity is proposed.
On the ionization and dissociative photoionization of iodomethane: a definitive experimental enthalpy of formation of CH3I
Andras Bodi, Nicholas S. Shuman and Tomas Baer,
Phys. Chem. Chem. Phys., 2009, 11, 11013
DOI: 10.1039/b915400k
The onset energy of I loss from CH3I+, measured in an effusive source, yields the accurate CH3I enthalpy of formation.
Kinetics and characterization of photoinduced long-lived electron–hole pair of p-terphenyl occluded in ZSM-5 zeolites. Effects of aluminium content and extraframework cation
Alain Moissette, Fatima Belhadj, Claude Brémard and Hervé Vezin,
Phys. Chem. Chem. Phys., 2009, 11, 11022
DOI: 10.1039/b914545a
The photoionization of p-terphenyl occluded in the pores MnZSM-5 zeolite generates long lived radical cation and subsequent electron–hole pair.
Precipitation patterns with polygonal boundaries between electrolytes
Changwei Pan, Qingyu Gao, Jingxuan Xie, Yu Xia and Irving R. Epstein,
Phys. Chem. Chem. Phys., 2009, 11, 11033
DOI: 10.1039/b904445k
With polygonal boundaries between electrolytes, the precipitation reaction between K2Cr2O7 and AgNO3 displays dislocations, branches and spirals as the result of different behavior of bands emanating from edges and from vertices.
The reaction between propene and hydroxyl
Judit Zádor, Ahren W. Jasper and James A. Miller,
Phys. Chem. Chem. Phys., 2009, 11, 11040
DOI: 10.1039/b915707g
Two-transition state theory is used to calculate rate coefficients and branching fractions of the propene + OH reaction at 50–3000 K.
Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen
Ayan Datta,
Phys. Chem. Chem. Phys., 2009, 11, 11054
DOI: 10.1039/b915204k
New hydrogen storage materials are designed using sulfur–nitrolic molecular systems which possess a unique ability for both physical and chemical adsorption and thus the temperature dependent release of H2.
Back matter
Phys. Chem. Chem. Phys., 2009, 11, 11060
DOI: 10.1039/b923054h
Back cover
Phys. Chem. Chem. Phys., 2009, 11, 11063
DOI: 10.1039/b923058k
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