PCCP Issue 48, 2006

Brouard et al, p. 5591. An illustration of the mechanism for the generation of atomic polarization in the dissociation of a diatomic molecule such as chlorine.
DOI: 10.1039/b612590e

PCCP Issue 48, 2006 Inside Cover

Stoll et al, p. 5679. Dielectric discontinuity and pH effects on the charging process of spherical nanoparticles: heterogeneous, homogeneous and patch surface site distributions.
DOI: 10.1039/b617012a

PCCP Issue 47, 2006

Mirzov and Scheblykin, p. 5569. The illustration shows the observed difference between a film spectrum and an emsemble fluorescence spectrum of single molecules of a conjugated polymer.
DOI: 10.1039/b612073c

PCCP Issue 46, 2006

Kaiser et al, p. 5454. Formation of cyano propargyl radicals in the interstellar medium - potential precursors to cyano benzene.
DOI: 10.1039/b611936k

PCCP Issue 46, 2006 Inside Cover

Hakkinen et al, p. 5407. A Si-doped hexadecagold cage is stabilized by a mixed covalent-metallic bonding in a 20-electron configuration. In its anionic state this doped nanocage reduces molecular oxygen to superoxo-species.
DOI: 10.1039/b616342b

PCCP Issue 45, 2006

Ballauff & Wittemann, p. 5269. Polyelectrolyte-mediated protein adsorption: Proteins can be reversibly uptaken into polyelectrolyte brushes at low ionic strength and released by adding salt.
DOI: 10.1039/b609879g

PCCP Issue 45, 2006 Inside Cover

Nolan & Elliott et al, p. 5350. Delocalised charge density for p-type semiconducting states in Cu₂O (Cu atoms in pink).
DOI: 10.1039/b615917f

PCCP Issue 44, 2006

Dessent & Boxford, p. 5151. The illustration depicts decay processes of gas-phase multiply charged anions, which can be stabilized via microsolvation or counterion complexation.
DOI: 10.1039/b609123G

PCCP Issue 44, 2006 Inside Cover

Nolting et al, p. 5247. Protonated molecules inside a Paul trap absorb two time delayed femtosecond laser pulses causing delay dependant fragmentation.
DOI: 10.1039/b615513h

PCCP Issue 43, 2006

Drummond & Kaasgaard, p. 4957. Crossed polarized light microscopy image of nanostructured amphiphile self-assembly material.
DOI: 10.1039/b609510k

PCCP Issue 43, 2006 Inside Cover

Hill et al, p. 5034. An illustration of the well-ordered phase boundary that can be obtained between surface-adsorbed 2D domains of differing structure.
DOI: 10.1039/b615177a

PCCP Issue 42, 2006

Gerber et al., p. 4915. Transition dynamics from hairpin to helix of alanine hexapeptide.
DOI: 10.1039/b610872e

PCCP Issue 42, 2006 Inside Cover

Watanabe et al, p. 4932. For carbon-supported Pt nanoparticle and bulk Pt electrocatalysts, no particle-size effect was observed on ORR rate constants, H₂O₂ yields, or surface electronic properties.
DOI: 10.1039/b614824g

PCCP Issue 41, 2006

Ebata et al., p. 4783. Molecular level hydration has been investigated for L-phenylalanine. It was found that water molecules are preferentially bound to open conformers.
DOI: 10.1039/b609229b

PCCP Issue 41, 2006 Inside Cover

Roduner et al, p. 4723. Phenylalcohols are amphiphilic molecules which can reside both in aqueous environment and between the hydrocarbon chains of micellar surfactant structures.
DOI: 10.1039/b614457h

PCCP Issue 40, 2006

Hase et al., p. 4678. Van der Waals minima for Ar-CH₃OH. A sum of Buckingham potentials gives an excellant representation of the global potential.
DOI: 10.1039/b609743j

PCCP Issue 40, 2006 Inside Cover

Epstein et al, p. 4647. Space (horizontal) - time (vertical) plot of a 'jumping oscillon' in a simulation of a model reaction-diffusion system.
DOI: 10.1039/b614079n

PCCP Issue 39, 2006

Paddison et al., p. 4530. Molecular modelling of protogenic groups indicates that neat proton transfer of phosphonic acid is the least endothermic in agreement with measured proton conductivities
DOI: 10.1039/b611221h

PCCP Issue 39, 2006 Inside Cover

Yui et al, p. 4585. Stable charge separation between porphyrin and viologen in mono-dispersed spherical mesoporous silica fine particles and titania nano-sheet hybrid films.
DOI: 10.1039/b613699k

PCCP Issue 38, 2006

Facci et al., p. 4383. Pictorial representation of an EC-STM top scanning over a mixed sample of Cu- and Zn-azurin molecules chemisorbed on Au(111).
DOI: 10.1039/b607021c

PCCP Issue 37, 2006

Ogilby et al., p. 4280. Time-resolved singlet oxygen microscopes provide a new perspective in the study of many biological problems.
DOI: 10.1039/b609070m

PCCP Issue 37, 2006 Inside Cover

Jungwirth, Wang et al, p. 4294. Photoelectron spectra of hydrated sodium sulfate and their structures.
DOI: 10.1039/b612924m

PCCP Issue 36, 2006

Signorell et al., p. 4149. Infrared spectra of large molecular aggregates show characteristic features which depend on the size, shape, and architecture of the particles.
DOI: 10.1039/b608433h

PCCP Issue 36, 2006 Inside Cover

Wipff et al, p. 4166. Simulated interface between an aqueous phase (right) and the water immiscible, but hygroscopic [BMI][PF₆] ionic liquid (left).
DOI: 10.1039/b612497f

PCCP Issue 35, 2006

Eriksson and Durbeej, p. 4053. Why do lobsters turn red upon boiling? The answer lies in the changed absorption of free vs. protein-bound astaxanthin.
DOI: 10.1039/b605682b

PCCP Issue 35, 2006 Inside Cover

Hulliger et al, p. 4131. Pyroelectric responses of cross sections of a molecular crystal featuring grown-in polarity despite the overall crystal packing being centric.
DOI: 10.1039/b611857g

PCCP Issue 34, 2006

Sauer and Tuma, p. 3955. The periodic limit of MP2 reaction energies for adsorption and chemisorption of isobutene in zeolite ferrierite is estimated from hybrid MP2:DFT results for finite models of increasing size.
DOI: 10.1039/b608262a

PCCP Issue 34, 2006 Inside Cover

Rossi and Pratte et al, p. 3988. Uptake coefficient of HOBr on H₂SO₄-acidified salt aerosol.
DOI: 10.1039/b611533k

PCCP Issue 33, 2006

Sonnichsen et al, p. 3824. Setup for the continuous flow synthesis of noble metal nanorods allowing the controlled output of strongly coloured particle suspensions.
DOI: 10.1039/b604666e

PCCP Issue 33, 2006 Inside Cover

Urisu et al, p. 3885. Supported phospholipid bilayers on hydrophilicity-controlled SiO₂ surfaces, and the hydrogen-bonded water network around surface hydroxyl groups on SiO₂. 

PCCP Issue 32, 2006

Schulten et al, p. 3692. Mechanical motion, for example in skeletal muscle, is fundamental to living organisms; experiment and simulation explain the underlying molecular mechanisms.
DOI: 10.1039/b606019f

PCCP Issue 32, 2006 Inside Cover

Brechignac et al, p. 3707. Low frequency skeleton modes of small PAHs are detected by thermal far-infrared emission may provide unambiguous assignments of free-flying interstellar species.

PCCP Issue 31, 2006

Ito and Yamazaki, p. 3623. ORTEP drawings of new closest pack-like layered structure of cationic water molecule on the Cu(111) electrode during hydrogen evolution are shown.
DOI: 10.1039/b606933a

PCCP Issue 30, 2006

Cortie et al, p. 3520. Gold nanorods absorb light very efficiently at selected wavelengths dependant upon orientation of the rod. An array of nanorods tethered to a glass surface by a conformation changing molecule that can flip between the two orientations provides a switchable window coating.
DOI: 10.1039/b604333j

PCCP Issue 30, 2006 Inside Cover

Williams et al, p. 3507. Magnetic fields are used to fashion permanently aligned arrays of magnetic nanoparticle-labeled microtubules to form ordered platforms for assembly, separations, and single molecule motor studies.
DOI: 10.1039/b609974m

PCCP Issue 29, 2006

Mavrikakis et al, p. 3369. Platinum catalyzed CO oxidation rates as a function of strain and temperature.
DOI: 10.1039/b606131a

PCCP Issue 29, 2006 Inside Cover

Bryce, p. 3379. Quantum chemical calculations of the J coupling tensors in polynitrogen compounds provide new physical insights, including the relative importance of various spin-spin coupling mechanisms as shown in the graph.
DOI: 10.1039/b609579h

PCCP Issue 28, 2006

Niederberger andColfen, p. 3271. Single crystals can be formed via non-classical crystallization mechanisms involving mesoscopic transformations of nanoparticles.
DOI: 10.1039/b604589h

PCCP Issue 28, 2006 Inside Cover

Ashwell et al, p. 3314. Rectification ratio of 3000 at + / - 1 V from molecular diodes.
DOI: 10.1039/b609171g

PCCP Issue 27, 2006

van Bokhoven et al, p. 3248. The structure of supported Pt catalysts at elevated temperatures are determined.
DOI: 10.1039/b605248g

PCCP Issue 26, 2006

Kinrade et al, p. 3099. Silicon-29 NMR rules out the presence of silicate precursor species ('secondary building units') often claimed to exist in zeolite slurries.
DOI: 10.1039/b606419a

PCCP Issue 25, 2006

Suits et al, p. 2913. Ion imaging comes of age.
DOI: 10.1039/b607482k

PCCP Issue 24, 2006

Thomas Loerting et al, p. 2810. A compression curve of amorphous ice at 125 K on the background of a small iceberg photographed near Spitzbergen.
DOI: 10.1039/b603159e

PCCP Issue 24, 2006 Inside Cover

Kazufumi Sakai et al, p. 2819. Observation of Mechanically Induced Luminescence from Microparticles
DOI: 10.1039/b607756k

PCCP Issue 23, 2006

Gerard Meijer et al, p. 2666. Array of high voltage electrodes through which a molecular beam passes and is successively decelerated.
DOI: 10.1039/B602260J

PCCP Issue 23, 2006 Inside Cover

Istvan Z. Kiss et al, p. 2707. Complex regular and irregular bursting oscillations during the electrodissolution of iron in sulfuric acid.
DOI: 10.1039/B607414F

PCCP Issue 22, 2006

Peter Chen et al., p2591. Calculated intrinsic reaction path for allyl radical unimolecular dissociation following electronic excitation and fast internal conversion.
DOI: 10.1039/b602412b

PCCP Issue 22, 2006 Inside Cover

Todd M. Alam et al., p2635. Phase behaviour of aqueous CTAB in a magnetic field determined by spin-1 NMR.
DOI: 10.1039/b607056f

PCCP Issue 21, 2006

Sergey A. Nizkorodov et al., p2506. Organic aerosol particles increase their photochemical activity upon oxidative ageing.
DOI: 10.1039/b602704k

PCCP Issue 20, 2006

Bert M. Weckhuysen et al., p2413. IR camera probing the heating effects when studying a catalytic solid at work with in-situ Raman spectroscopy.
DOI: 10.1039/b602311h

PCCP Issue 20, 2006 Inside Cover

C. Bruckner et al., p 2402. Thienyl groups of meso-tetrathien-2-ylporphyrins, arranged near-orthogonal to the porphyrin, contribute little to its electronic spectrum. The diprotonated porphyrin allows a co-planar arrangement of the thienyl groups, explaining its radically altered spectrum.
DOI: 10.1039/b606319p

PCCP Issue 19, 2006

Ralf Stannarius et al., p 2293.  Liquid crystal elastomer film in the smectic A phase, stretched between two clamps.  The width of the film is approximately 10mm, its thickness varies between 200 and 500 nm.
DOI: 10.1039/b600839a

PCCP Issue 19, 2006 Inside Cover

Melanie Schnell and Jens-Uwe Grabow, p 2225. The tight combination of rotational spectroscopy and permutation-inversion group theory facilitates the understanding of the complex internal dynamics of (CH₃)₃GeCl
DOI: 10.1039/b605977p

PCCP Issue 18, 2006

Frank Endres and Sherif Zein El Abedin, p2101.  Ionic liquids are solvents which due to their unique properties have a strong impact on physical chemistry.
DOI: 10.1039/b600519p

PCCP Issue 18, 2006 Inside Cover

Stephen J. Paddison and James A. Elliott, p2193.  First principles based modelling of proton transfer in polymer electrolyte membranes for fuel cells.
DOI: 10.1039/b605608n

PCCP Issue 17, 2006

Pavel Hobza et al., p1985. Accurate geometries and stabilisation energies for 165 non-covalent complexes are presented.
DOI: 10.1039/b600027d

PCCP Issue 17, 2006 Inside Cover

Signe Kjelstrup et al., p2017.  Spacial distribution of atoms reacting to a molecule in a system with a temperature gradient.
DOI: 10.1039/b604878c

PCCP Issue 16, 2006

Musahid Ahmed et al., p1884. The ionisation energies of biological nanoparticles have been determined with VUV photoelectron imaging.
DOI: 10.1039/b517487b

PCCP Issue 16, 2006 Inside Cover

Katsuyoshi Yamasaki et al., p1936. CF₄ pressure dependences of the time profiles of O₂(X ³sigma_g^-, v = 8) are deconvoluted and convoluted using the integrated-profiles method.
DOI: 10.1039/b604531f

PCCP Issue 15, 2006

A.W. Kleyn et al., p1761. ITER is the large international fusion reactor and a major step on the way (ITER is Latin for 'the way') to commercial exploitation of nuclear fusion for the production of electricity.  ITER will pose many challenges for the international scientific communities, as outlined in the article.
DOI: 10.1039/b514367e

PCCP Issue 15, 2006 Inside Cover

Donald E. Ellis et al, p1845. The versatile apatite structure, including hydroxyvanadinite Pb₁₀(VO₄)₆(OH)₂ displays easy ion exchange, especially along c-axis channels centred on (red) OH groups.
DOI: 10.1039/b604134p

PCCP Issue 14, 2006

Gudrun Schmidt et al., p1739. Supramolecular layered structures in nanocomposite films are visible on micrometre and nanometre length scales.
DOI: 10.1039/b517880k

PCCP Issue 14, 2006 Inside Cover

Ibério de P.R. Moreira and Francesc Illas, p1645. Effective Hamiltonian theory provides a rigorous and general framework to define model Hamiltonians for magnetic interactions.
DOI: 10.1039/b603772k

PCCP Issue 13, 2006

Wöll et al. p1477; Meyer et al. p1499; Meyer et al. p1513; and Netzer et al. p1614. This cover image has been created as a montage of images from these four papers which are included in this special issue.
DOI: 10.1039/b602802k

PCCP Issue 12, 2006

Martin Head-Gordon et al., p1357. Plot of the wide range of attainable molecular hydrogen binding affinities with simple ligands and metal complexes. A contour plot of the H₂ electrostatic potential is shown in the background.
DOI: 10.1039/b515409j

PCCP Issue 12, 2006 Inside Cover

Yu. A. Dyakov et al., p1404. The overall reaction scheme of azulene cation photodissociation.
DOI: 10.1039/b603136f

PCCP Issue 11, 2006

Roland Winter et al., p1249.  Arrangement of water molecules in the hydration shell of staphylococcal nuclease from an MD simulation study (atoms: N blue, O red, C cyan, S yellow and H white).
DOI: 10.1039/b516608j

PCCP Issue 11, 2006 Inside Cover

Wojciech Grochala et al., p1340.  Binuclear complexes of Ni(I) might serve as H₂ transfer catalysts for charging / discharging of the hydrogen storage materials.
DOI: 10.1039/b602692n

PCCP Issue 10, 2006

Klippenstein et al., p1133. Methyl and alkyl radicals' CASPT2 interaction potentials.
DOI: 10.1039/b515914h

PCCP Issue 09, 2006

Yoshihiro Irokawa et al., p1116.  Toluene is photooxidised to benzaldehyde over TiO_2-xN_x under visible light radiation, forming ring-opening products, before photodegradation to CO₂ and H₂O.
DOI: 10.1039/b517653k

PCCP Issue 09, 2006 Inside Cover

Igor Lubomirsky et al., p1111. Lattice expansion in nanocrystalline ceria: a simple thermodynamic model positing vacancy segregation and formation of a core-shell grain structure.
DOI: 10.1039/b601921h

PCCP Issue 08, 2006

Rene Pool et al., p941.  The formation of a single micelle during a simulation.  In the centre a typical free energy profile as a function of aggregation number is shown. 
DOI: 10.1039/b512960E

PCCP Issue 07, 2006

Toshihiko Maeyama et al., p827. A diffuse electronic state is generated in the nascent electron trapping process of formamide clusters.
DOI: 10.1039/b514656a

PCCP Issue 07, 2006 Inside Cover

Bruce Ault et al., p856. Spectroscopic evidence for the oxidation of H₂S to SO₂ by CrCl₂O₂.
DOI: 10.1039/b601240j

PCCP Issue 06, 2006

Jouko Korppi-Tommola et al., p663. Absorption spectrum of chlorophyll a and minimum energy geometry of methylchlorophyllide a. White column shows DFT molecular orbitals HOMO - 1 ? LUMO + 4 of methylchlorophyllide a.
DOI: 10.1039/b513086g

PCCP Issue 06, 2006 Inside Cover

Peter Hildebrandt et al., p759. A surface enhanced resonance Raman spectroscopic study of long distance electron transfer in cytochrome c oxidase immobilised on electrodes.
DOI: 10.1039/b600797j

PCCP Issue 05, 2006

J. W. Niemantsverdriet et al., p624. Coadsorbed carbon atoms significantly influence the adsorption properties of carbon monoxide molecules on the Rh(100) surface.
DOI: 10.1039/b513233a

PCCP Issue 05, 2006 Inside Cover

Masahide Terazima, p545. Kinetic measurement of diffusion change is a new way to probe chemical reaction dynamics, which reflects the intermolecular interaction with solvent molecules as well as the molecular size change.
DOI: 10.1039/b600265j

PCCP Issue 04, 2006

Thomas Bürgi et al., p 513. In situ attenuated total reflection infrared (ATR-IR) spectroscopy is used to probe structural changes during the self-assembly of L-glutathione on gold.
DOI: 10.1039/B511146C

PCCP Issue 03, 2006

Joel Bowman et al., p 321. Depiction of CO rotation (j_CO, y-axis) and H₂ vibration (v_HH, x-axis) following H₂CO photodissociation; the small peak at high v_HH and low j_CO is due to the self-reaction of H with HCO as indicated.
DOI: 10.1039/b512847c

PCCP Issue 03, 2006 Inside Cover

Meir Shinitzky et al., p333. Left- and right-handed ?-helical polypeptides and a drawing by Darwin of a kudu, showing in its horns a manifestation of ?-helices in nature
DOI: 10.1039/b517767g

PCCP Issue 02, 2006

Maurice Janssen et al., p 219. High resolution slice imaging experiments measuring the speed distribution of photofragments using an advanced particle CCD camera.
DOI: 10.1039/B516186J

PCCP Issue 01, 2006

Peter Gill et al., p 15. The Wigner intracule W(u,v) of a beryllium atom in its ground-state, which can be interpreted as the probability density for observing two electrons separated by a distance u and moving with relative momentum v.
DOI: 10.1039/B511472A