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High quality research in physical chemistry, chemical physics and biophysical chemistry.
Contents list for Physical Chemistry Chemical Physics, issue 1, 2010
Editorial
A focus on success
Phys. Chem. Chem. Phys., 2010, 12, 17
DOI: 10.1039/b923547g
Welcome to the first issue of PCCP of 2010. This Editorial showcases some of PCCP
s extraordinary recent successes, and looks forward to the exciting developments you can expect in the year ahead.
Perspectives
Interaction of internally mixed aerosols with light
Naama Lang-Yona, Ali Abo-Riziq, Carynelisa Erlick, Enrico Segre, Miri Trainic and Yinon Rudich,
Phys. Chem. Chem. Phys., 2010, 12, 21
DOI: 10.1039/b913176k
In this perspective article the optical properties of internally mixed aerosols are investigated by combining cavity ring down (CRD) measurements and Mie theory-based models.
Photoinduced short-range electron transfer in DNA with fluorescent DNA bases: lessons from ethidium and thiazole orange as charge donors
Christa Prunkl, Sina Berndl, Claudia Wanninger-Weiß, Janez Barbaric and Hans-Achim Wagenknecht,
Phys. Chem. Chem. Phys., 2010, 12, 32
DOI: 10.1039/b914487k
This perspective demonstrates how DNA-mediated charge transfer is influenced by DNA dynamics and stacking properties of donor and acceptor.
Supramolecular nanoarchitectures for light energy conversion
Taku Hasobe,
Phys. Chem. Chem. Phys., 2010, 12, 44
DOI: 10.1039/b910564f
Recent developments of supramolecular architectures for light energy conversion are widely reported.
Communications
A bifunctional strategy towards experimentally (synthetically) attainable molecules with planar tetracoordinate carbons
Yan-Bo Wu, Jin-Liang Jiang, Hua Li, Zhongfang Chen and Zhi-Xiang Wang,
Phys. Chem. Chem. Phys., 2010, 12, 58
DOI: 10.1039/b916594k
Attachment of Xs on C2Al4 is bifunctional; utilizing lone pairs on Al for Al–X bonds and protecting the C2Al4 core.
Resolving ligand hyperfine couplings of type 1 and 2 Cu(II) in ascorbate oxidase by high field pulse EPR correlation spectroscopy
Alexey Potapov, Israel Pecht and Daniella Goldfarb,
Phys. Chem. Chem. Phys., 2010, 12, 62
DOI: 10.1039/b919069d
The correlation technique THYCOS assigned the ligand 14N signals of the overlapping Cu2+ type 1 and type 2 of ascorbate oxidase.
On the efficiency limit of triplet–triplet annihilation for photochemical upconversion
Yuen Yap Cheng, Tony Khoury, Raphaël G. C. R. Clady, Murad J. Y. Tayebjee, N. J. Ekins-Daukes, Maxwell J. Crossley and Timothy W. Schmidt,
Phys. Chem. Chem. Phys., 2010, 12, 66
DOI: 10.1039/b913243k
Red light is upconverted to yellow/green light with triplet–triplet annihilation efficiencies exceeding 20%.
Papers
Pseudorotation in pyrrolidine: rotational coherence spectroscopy and ab initio calculations of a large amplitude intramolecular motion
Maksim Kunitski, Christoph Riehn, Victor V. Matylitsky, Pilarisetty Tarakeshwar and Bernhard Brutschy,
Phys. Chem. Chem. Phys., 2010, 12, 72
DOI: 10.1039/b917362e
Pseudorotation in pyrrolidine was studied by means of rotational coherence spectroscopy and ab inito calculations.
The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
Ryan P. Steele, Robert A. DiStasio Jr, Martin Head-Gordon, Yan Li and Giulia Galli,
Phys. Chem. Chem. Phys., 2010, 12, 82
DOI: 10.1039/b902194a
Binding in the 1,4-phenylenediisocyanide dimer is significantly larger than in the benzene dimer and serves as a prototype for organic self-assembled monolayers.
A UV-Vis micro-spectroscopic study to rationalize the influence of Cl-(aq) on the formation of different Pd macro-distributions on 
-Al2O3 catalyst bodies
L. Espinosa-Alonso, K. P. de Jong and B. M Weckhuysen,
Phys. Chem. Chem. Phys., 2010, 12, 97
DOI: 10.1039/b915753k
Different Pd macro-distributions can be prepared on 3-mm -Al2O3 pellets by changing the pH, equilibration time and concentration of Cl-(aq).
Interplay of slow bath fluctuations and energy transfer in 2D spectroscopy of the FMO light-harvesting complex: benchmarking of simulation protocols
Benoit Palmieri, Darius Abramavicius and Shaul Mukamel,
Phys. Chem. Chem. Phys., 2010, 12, 108
DOI: 10.1039/b916723d
Efficient algorithms for simulating the fluctuating environment in nonlinear response of chromophore aggregates are developed and compared.
Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions
Maykel Leonardo González-Martínez, Laurent Bonnet, Pascal Larrégaray and Jean-Claude Rayez,
Phys. Chem. Chem. Phys., 2010, 12, 115
DOI: 10.1039/b917292k
Ro-vibrational resolution in polyatomic fragmentations from quantum-constrained QCT calculations.
Endohedral metallofullerenes in self-assembled monolayers
Maria del Carmen Gimenez-Lopez, Jules A. Gardener, Adam Q. Shaw, Agnieszka Iwasiewicz-Wabnig, Kyriakos Porfyrakis, Claire Balmer, Geraldine Dantelle, Maria Hadjipanayi, Alison Crossley, Neil R. Champness, Martin R. Castell, G. Andrew D. Briggs and Andrei N. Khlobystov,
Phys. Chem. Chem. Phys., 2010, 12, 123
DOI: 10.1039/b915170b
Endohedral fullerenes functionalised with a dithiolane group are anchored to a gold surface and form self-assembled monolayers with luminescent properties.
The role of the methyl group in stabilising the weak N–H
hydrogen bond in the 4-fluorotoluene–ammonia complex
Matthew P. Gosling, Igor Pugliesi and Martin C. R. Cockett,
Phys. Chem. Chem. Phys., 2010, 12, 132
DOI: 10.1039/b916815j
The electron-donating methyl group is shown to stabilise -hydrogen bonding in the 4-fluorotoluene–NH3 complex in spite of the presence of a strongly electron-withdrawing fluorine atom.
A sublattice-model isotherm for the competitive coadsorption of hydrogen and bromide on a Pt(100) electrode
N. Garcia-Araez and M. T. M Koper,
Phys. Chem. Chem. Phys., 2010, 12, 143
DOI: 10.1039/b912091b
Satisfactory modeling of competitive coadsorption processes involving species with different saturation coverages by a simple sublattice-model mean-field isotherm.
Theoretical study of H2 splitting and storage by boron–nitrogen-based systems: a bimolecular case and some qualitative aspects
Pekka Pyykkö and Cong Wang,
Phys. Chem. Chem. Phys., 2010, 12, 149
DOI: 10.1039/b917840f
An experimental, bimolecular B–N-based system for reversible H2 storage is modelled. 
Frustrated Lewis pair aspects are compared with Coulomb interactions.
First-principles investigations of Ti-substituted hydroxyapatite electronic structure
Shuxia Yin and Donald E. Ellis,
Phys. Chem. Chem. Phys., 2010, 12, 156
DOI: 10.1039/b915171k
Low energy substitution site on c-axis channel for Ti(OH)2 in hydroxyapatite.
Enhancing the interactions between neutral molecular tweezers and anions
Jose M. Hermida-Ramón, Marcos Mandado, Marta Sánchez-Lozano and Carlos M. Estévez,
Phys. Chem. Chem. Phys., 2010, 12, 164
DOI: 10.1039/b915483c
Calculations show that molecular tweezers based in anion- interactions are good candidates as molecular hosts for anion recognition
Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte
Jenel Vatamanu, Oleg Borodin and Grant D. Smith,
Phys. Chem. Chem. Phys., 2010, 12, 170
DOI: 10.1039/b917592j
Molecular dynamics simulations reveal a highly structured LiCl electrolyte in a nanoporous electrode leading to increased electric double layer capacitance.
The influence of alkaline earth ions on the structural organization of acetone probed by the noncoincidence effect of the 
(C
O) band: experimental and quantum chemical results
Maria Grazia Giorgini, Hajime Torii and Maurizio Musso,
Phys. Chem. Chem. Phys., 2010, 12, 183
DOI: 10.1039/b912164a
The large and negative noncoincidence effect of the additional (CO) Raman band in acetone electrolytic solutions reflects the structural organization of solvent molecules clustering around the M2+ ion.
Carotenoids can act as antioxidants by oxidizing the superoxide radical anion
Annia Galano, Rubicelia Vargas and Ana Martínez,
Phys. Chem. Chem. Phys., 2010, 12, 193
DOI: 10.1039/b917636e
This study reveals that carotenoids can act as O2
- quenchers by acting as electron acceptors, in non-polar media.
Electron spin relaxation at low field
Per-Olof Westlund and Håkan Wennerström,
Phys. Chem. Chem. Phys., 2010, 12, 201
DOI: 10.1039/b916999g
Low field ESR lineshape and electron spin–lattice relaxation correlation functions are calculated. The L-band spectrum becomes similar to the zero-field spectrum with a electron spin relaxation time 
S = (4DR)-1.
Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interface
Jing-Bo Wang, Jian-Yi Ma and Xiang-Yuan Li,
Phys. Chem. Chem. Phys., 2010, 12, 207
DOI: 10.1039/b914652k
A new procedure was developed for the self-consistent-reaction field computation of interfacial molecules and orientation behavior was investigated.
Thermodynamics of nano- and macrocrystalline anatase using cell voltage measurements
Palani Balaya and Joachim Maier,
Phys. Chem. Chem. Phys., 2010, 12, 215
DOI: 10.1039/b910820c
The Gibbs energy of formation for the anatase nanoparticles has been estimated from electrochemical e.m.f. measurements and compared with the bulk value. The enhanced energetics for the nanoparticles is attributed to the excess surface contribution.
Valence electron energy-loss spectroscopy of silicon negative electrodes for lithium batteries
Julien Danet, Thierry Brousse, Karsten Rasim, Dominique Guyomard and Philippe Moreau,
Phys. Chem. Chem. Phys., 2010, 12, 220
DOI: 10.1039/b915245h
This article develops and demonstrates the usefulness of a new method to determine locally and very rapidly the composition of silicon anodes for lithium batteries.
Spectroscopic characterization of Fe-doped synthetic chrysotile by EPR, DRS and magnetic susceptibility measurements
Elena Borghi, Manlio Occhiuzzi, Elisabetta Foresti, Isidoro Giorgio Lesci and Norberto Roveri,
Phys. Chem. Chem. Phys., 2010, 12, 227
DOI: 10.1039/b915182f
Synthetic Fe-doped chrysotile reference standard to study the magnetic behaviour in mineral asbestos.
Dealloying to nanoporous Au/Pt alloys and their structure sensitive electrocatalytic properties
Caixia Xu, Rongyue Wang, Mingwei Chen, Yan Zhang and Yi Ding,
Phys. Chem. Chem. Phys., 2010, 12, 239
DOI: 10.1039/b917788d
Nanoporous Au/Pt alloys made by dealloying show distinct surface reactivity in electrocatalytic reactions.
Mass spectrometry and beam deflection studies of tin–lead nanoalloy clusters
S. Heiles, S. Schäfer and R. Schäfer,
Phys. Chem. Chem. Phys., 2010, 12, 247
DOI: 10.1039/b917206h
The differences in the dielectric properties of SnMPbN nanoalloy clusters are revealed by electric beam deflection experiments.
Virial coefficients and equation of state of the penetrable sphere model
Linda Viererblová, Ji
í Kolafa, Stanislav Labík and Anatol Malijevský,
Phys. Chem. Chem. Phys., 2010, 12, 254
DOI: 10.1039/b917204a
We calculated the virial expansion of the penetrable sphere fluid up to B8 and thermodynamic data in the full fluid range.
The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity
Jason W. Traer and Gillian R. Goward,
Phys. Chem. Chem. Phys., 2010, 12, 263
DOI: 10.1039/b917360a
The cooperative mechanism of ion conduction is driven by C2v and C3v rotations of the imidazole and phosphonate ions.
Effect of annealing on the electronic structure of poly(3-hexylthiophene) thin film
Kaname Kanai, Takahiro Miyazaki, Hiroyuki Suzuki, Mina Inaba, Yukio Ouchi and Kazuhiko Seki,
Phys. Chem. Chem. Phys., 2010, 12, 273
DOI: 10.1039/b914100f
The effect of annealing on the electronic structure of P3HT films has been studied with various spectroscopic techniques.
Electrochemical chlorine evolution at rutile oxide (110) surfaces
Heine A. Hansen, Isabela C. Man, Felix Studt, Frank Abild-Pedersen, Thomas Bligaard and Jan Rossmeisl,
Phys. Chem. Chem. Phys., 2010, 12, 283
DOI: 10.1039/b917459a
The paper provides an overview of Cl2 and O2 evolution trends and catalysis, based on DFT simulations.
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