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Contents list for Physical Chemistry Chemical Physics, issue 48, 2009
Front and Back Matter
Front cover
Phys. Chem. Chem. Phys., 2009, 11, 11349
DOI: 10.1039/b924310k
Inside front cover
Phys. Chem. Chem. Phys., 2009, 11, 11350
DOI: 10.1039/b924311a
Contents
Phys. Chem. Chem. Phys., 2009, 11, 11351
DOI: 10.1039/b924312g
Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation
Jun Liu, Liqun Zhang, Dapeng Cao and Wenchuan Wang,
Phys. Chem. Chem. Phys., 2009, 11, 11365
DOI: 10.1039/b913511a
This perspective provides an overview of the progress in the research of polymer nanocomposites by using computer modeling and simulation.
Gas phase folding of an (Ala)4 neutral peptide chain: spectroscopic evidence for the formation of a 
-hairpin H-bonding pattern
Eric Gloaguen, Rodolphe Pollet, François Piuzzi, Benjamin Tardivel and Michel Mons,
Phys. Chem. Chem. Phys., 2009, 11, 11385
DOI: 10.1039/b918670k
IR and UV laser spectroscopy of an Ala-based 4-residue model peptide recorded under gas phase isolated conditions provides evidence for the intrinsic stability of compact folded structures resembling the extremity of a -hairpin.
Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H2hfipbb)0.5
Taku Watanabe, Seda Keskin, Sankar Nair and David S. Sholl,
Phys. Chem. Chem. Phys., 2009, 11, 11389
DOI: 10.1039/b918254n
Computational modeling indicates that a small-pore metal organic framework material has unprecedented performance for kinetic separation of CH4 and CO2.
Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces
Daniel J. Cole, Mike C. Payne and Lucio Colombi Ciacchi,
Phys. Chem. Chem. Phys., 2009, 11, 11395
DOI: 10.1039/b816125a
Mutual fit between the hydrophilicity/hydrophobicity pattern and water density oscillations at the solid/liquid interface is demonstrated for collagen adsorbed to H-terminated silicon
Enhanced dihydrogen adsorption in symmetry-lowered metal–porphyrin-containing frameworks
Yong-Hyun Kim, Y. Y. Sun, Woon Ih Choi, Joongoo Kang and S. B. Zhang,
Phys. Chem. Chem. Phys., 2009, 11, 11400
DOI: 10.1039/b913711d
Heme-containing metal–organic frameworks can physisorb molecular hydrogen strongly up to 0.3 eV per H2, as if heme-proteins carry O2.
NMR tensors in planar hydrocarbons of increasing size
Suvi Ikäläinen, Perttu Lantto, Pekka Manninen and Juha Vaara,
Phys. Chem. Chem. Phys., 2009, 11, 11404
DOI: 10.1039/b919860a
Novel basis sets allow quantitative prediction of the anisotropic NMR parameters of planar hydrocarbons at the large-system limit.
Spin-Peierls transition in low-dimensional quantum spin systems: a Green
s function approach
L. J. Ding, K. L. Yao and H. H. Fu,
Phys. Chem. Chem. Phys., 2009, 11, 11415
DOI: 10.1039/b913654a
The spin-Peierls transition can be detected by the thermal entanglement entropy and magnetic susceptibility, which coincides with the experimental results.
Cooperativity of 
-stacking and hydrogen bonding interactions and substituent effects on X-ben
pyr
H–F complexes
Ali Ebrahimi, Mostafa Habibi, Razieh Sadat Neyband and Ali Reza Gholipour,
Phys. Chem. Chem. Phys., 2009, 11, 11424
DOI: 10.1039/b912419e
Cooperativity arising from interplay of H-bonding and -stacking interactions might play a role in X-benzenepyridineHF complexes.
Electronic structure of disjoint diradical 4,4
-bis(1,2,3,5-dithiadiazolyl) thin films
Kaname Kanai, Hiroyuki Yoshida, Yukiko Noda, Akito Iwasaki, Rie Suizu, Junya Tsutumi, Hiroki Imabayashi, Yukio Ouchi, Naoki Sato, Kazuhiko Seki and Kunio Awaga,
Phys. Chem. Chem. Phys., 2009, 11, 11432
DOI: 10.1039/b916396d
Direct observation of the evolution of the -orbital overlap between the stacked BDTDA dimers into a quasi one-dimensional energy band.
Mechanism of electro-oxidation of carbon monoxide on stepped platinum electrodes in alkaline media: a chronoamperometric and kinetic modeling study
Gonzalo García and Marc T. M. Koper,
Phys. Chem. Chem. Phys., 2009, 11, 11437
DOI: 10.1039/b914013a
Based on transient measurements and modeling, a detailed picture is derived for the oxidation of carbon monoxide on a platinum electrode in alkaline media, highlighting the difference between steps and terrace sites.
Graph–topological approach to magnetic properties of benzenoid hydrocarbons
Arkadiusz Ciesielski, Tadeusz M. Krygowski, Micha
K. Cyra
ski, Micha A. Dobrowolski and Jun-ichi Aihara,
Phys. Chem. Chem. Phys., 2009, 11, 11447
DOI: 10.1039/b913895a
An effective approach interpreting ring current formation in benzenoid hydrocarbons exposed to an external magnetic field is presented.
A detailed comparison of centrifugal sudden and J-shift estimates of the reactive properties of the N + N2 reaction
Ernesto Garcia, Carlos Sánchez, Amaia Saracibar, Antonio Laganà and Dimitris Skouteris,
Phys. Chem. Chem. Phys., 2009, 11, 11456
DOI: 10.1039/b915409d
J-shift excitation function depends on the initial diatomic rotational energy more weakly than the centrifugal sudden one.
On the stability of X2NO radicals (X = F, Cl, Br, I)
Cristina Puzzarini and Vincenzo Barone,
Phys. Chem. Chem. Phys., 2009, 11, 11463
DOI: 10.1039/b917446j
Stability of X2NO radicals (X = F, Cl, Br, I): effects of electron correlation treatment, basis set, core correlation and structure on dissociation energies.
Resonance Raman spectra of -carotene in solution and in photosystems revisited: an experimental and theoretical study
Norman Tschirner, Matthias Schenderlein, Katharina Brose, Eberhard Schlodder, Maria Andrea Mroginski, Christian Thomsen and Peter Hildebrandt,
Phys. Chem. Chem. Phys., 2009, 11, 11471
DOI: 10.1039/b917341b
Resonance Raman spectroscopy and density functional theory calculations are employed to analyse the excitation-dependent variation of the C
C stretching of -carotene in photosystems.
Electronically excited states of protonated aromatic molecules: benzaldehyde
I. Alata, R. Omidyan, C. Dedonder-Lardeux, M. Broquier and C. Jouvet,
Phys. Chem. Chem. Phys., 2009, 11, 11479
DOI: 10.1039/b913422k
Protonated benzaldehyde presents a first singlet electronic transition of * character in the visible, with well resolved vibrational bands.
Mg-25 ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds
Peter J. Pallister, Igor L. Moudrakovski and John A. Ripmeester,
Phys. Chem. Chem. Phys., 2009, 11, 11487
DOI: 10.1039/b916076k
A combination of 21T 25Mg solid-state NMR and first principle calculations are employed to reveal structural details of magnesium compounds.
Diffusion coefficients and local structure in basic molten fluorides: in situ NMR measurements and molecular dynamics simulations
Vincent Sarou-Kanian, Anne-Laure Rollet, Mathieu Salanne, Christian Simon, Catherine Bessada and Paul A. Madden,
Phys. Chem. Chem. Phys., 2009, 11, 11501
DOI: 10.1039/b912532a
Self-diffusion of ions D in the molten salt LiF–KF varies with the liquidus temperature of the phase diagram. D is governed weakly by the LiF molar fraction xLiF but mostly by temperature. The activation energy is related to the fluoroacidity of the molten salt.
X-Ray reflectometry studies on the effect of water on the surface structure of [C4mpyr][NTf2] ionic liquid
Y. Lauw, M. D. Horne, T. Rodopoulos, N. A. S. Webster, B. Minofar and A. Nelson,
Phys. Chem. Chem. Phys., 2009, 11, 11507
DOI: 10.1039/b916046a
The structure of an ionic liquid–water mixture at a gas–liquid surface is probed by XRR.
Amplified spontaneous emission from opal photonic crystals engineered with structural defects
Francesco Di Stasio, Luca Berti, Martin Burger, Franco Marabelli, Samuele Gardin, Tiziano Dainese, Raffaella Signorini, Renato Bozio and Davide Comoretto,
Phys. Chem. Chem. Phys., 2009, 11, 11515
DOI: 10.1039/b910734g
We report on the optical properties and amplified spontaneous emissions (ASE) of polystyrene opals engineered with planar structural defects containing a conjugated polymer emitter.
The OH + D2
HOD + D angle–velocity distribution: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at ET = 0.28 eV
José Daniel Sierra, Rodrigo Martínez, Jordi Hernando and Miguel González,
Phys. Chem. Chem. Phys., 2009, 11, 11520
DOI: 10.1039/b915297k
Comparison of experiments with QCT calculations for OH + D2 shows that challenges remain for the theory to describe angle–velocity distributions.
Low temperature behavior of thermodynamic perturbation theory
Shiqi Zhou and J. R. Solana,
Phys. Chem. Chem. Phys., 2009, 11, 11528
DOI: 10.1039/b916373e
for hard sphere square well fluid. Dashed lines and solid lines are for BH-LCA and 3rd-TPT, respectively.
Theoretical study of solvent effect on one- and two-photon absorption properties of starburst DCM derivatives
Yang Zhao, Ai-Min Ren, Ji-Kang Feng, Xin Zhou, Xi-Cheng Ai and Wen-Jie Su,
Phys. Chem. Chem. Phys., 2009, 11, 11538
DOI: 10.1039/b908415k
TPA cross section of DCM derivatives shows a regular change with the molecular structure and the solvent polarity.
A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy
F. Cinquini, F. Delbecq and P. Sautet,
Phys. Chem. Chem. Phys., 2009, 11, 11546
DOI: 10.1039/b914418h
Carbon diffusion processes in Ni3Pd compared to Ni, as a key step for carbon nanotubes growth.
Kinetic model of the electrochemical oxidation of graphitic carbon in acidic environments
Kevin G. Gallagher and Thomas F. Fuller,
Phys. Chem. Chem. Phys., 2009, 11, 11557
DOI: 10.1039/b915478g
A mechanism is proposed to explain the complex behavior of the electrochemical oxidation of carbon in aqueous, acidic electrolytes, such as in PEM fuel cells.
Re-dissolution and de-compaction of DNA–cationic surfactant complexes using non-ionic surfactants
Conrad P. Corbyn, Paul D. I. Fletcher, Rabia Gemici, Rita S. Dias and Maria G. Miguel,
Phys. Chem. Chem. Phys., 2009, 11, 11568
DOI: 10.1039/b916116c
Compacted, water-insoluble complexes of DNA with cationic surfactants can be re-dissolved and de-compacted by addition of non-ionic surfactants at surfactant mixture compositions which are successfully modeled using mixed micelle theory.
Influence of salt on assembly and compression of PDADMAC/PSSMA polyelectrolyte multilayers
Xiao Gong and Changyou Gao,
Phys. Chem. Chem. Phys., 2009, 11, 11577
DOI: 10.1039/b915335g
Reversibility of multilayer compression and mechanical properties is mediated by salt incubation.
Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state
H. Yang, K.-L. Han, G. C. Schatz, S.-H. Lee, K. Liu, S. C. Smith and M. Hankel,
Phys. Chem. Chem. Phys., 2009, 11, 11587
DOI: 10.1039/b917972k
Fully converged differential cross sections have been calculated for the S(1D)+HD reaction for a range of total energies in eV.
Impact of vibrational excitation on the kinetics of a nascent ketene
Thomas Schmierer, Wolfgang J. Schreier, Florian O. Koller, Tobias E. Schrader and Peter Gilch,
Phys. Chem. Chem. Phys., 2009, 11, 11596
DOI: 10.1039/b915451e
Vibrational excitation of a reactive ground state intermediate results in biphasic kinetics with rate constants differing by several orders of magnitude.
Molecular recognition in the gas phase: benzocaine–phenol as a model of anaesthetic–receptor interaction
Edurne Aguado, Iker León, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández and Fernando Castaño,
Phys. Chem. Chem. Phys., 2009, 11, 11608
DOI: 10.1039/b915325j
Benzocaine–phenol interaction is analyzed in jets as a model of the interaction in the benzocaine receptor.
Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density
Filippo Lipparini, Giovanni Scalmani and Benedetta Mennucci,
Phys. Chem. Chem. Phys., 2009, 11, 11617
DOI: 10.1039/b915898g
A quantum mechanical analysis of the role played by the coupling between correlated electronic densities and solvent polarization in determining the relative importance of hydrogen bonding and stacking in solvated base pairs.
A multi-technique approach to the analysis of SAMs of aromatic thiols on copper
Fabrizio Caprioli, Marco Beccari, Andrea Martinelli, Valeria Di Castro and Franco Decker,
Phys. Chem. Chem. Phys., 2009, 11, 11624
DOI: 10.1039/b911834a
Different molecular structures of aromatic thiol adlayers are responsible for the Cu passivation behaviour in acidic solution.
Electron attachment and electron ionization of acetic acid clusters embedded in helium nanodroplets
F. Ferreira da Silva, S. Jaksch, G. Martins, H. M. Dang, M. Dampc, S. Denifl, T. D. Märk, P. Limão-Vieira, J. Liu, S. Yang, A. M. Ellis and P. Scheier,
Phys. Chem. Chem. Phys., 2009, 11, 11631
DOI: 10.1039/b918210a
In the low-temperature environment of He droplets acetic acid forms acyclic (head-to-tail) clusters, which have favourable electronic properties for binding helium atoms.
Principal component analysis of potential energy surfaces of large clusters: allowing the practical calculation of the master equation
Nima Shariat Panahi and R. S. Berry,
Phys. Chem. Chem. Phys., 2009, 11, 11638
DOI: 10.1039/b913802a
A view of the potential surface of Ar20, expressed as a function of the two most important principal coordinates.
XPS study of ruthenium tris-bipyridine electrografted from diazonium salt derivative on microcrystalline boron doped diamond
Charles Agnès, Jean-Charles Arnault, Franck Omnès, Bruno Jousselme, Martial Billon, Gérard Bidan and Pascal Mailley,
Phys. Chem. Chem. Phys., 2009, 11, 11647
DOI: 10.1039/b912468c
Boron doped diamond is functionalized by a ruthenium complex film using diazonium salts and characterized by electrochemistry and XPS.
Back matter
Phys. Chem. Chem. Phys., 2009, 11, 11655
DOI: 10.1039/b924313p
Back cover
Phys. Chem. Chem. Phys., 2009, 11, 11671
DOI: 10.1039/b924314n
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