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High quality research in physical chemistry, chemical physics and biophysical chemistry.
Contents list for Physical Chemistry Chemical Physics, issue 27, 2009
Front cover
Phys. Chem. Chem. Phys., 2009, 11, 5521
DOI: 10.1039/b910954b
Contents and Chemical Science
Phys. Chem. Chem. Phys., 2009, 11, 5523
DOI: 10.1039/b910955m
Perspective
Shedding light on water structure at air–aqueous interfaces: ions, lipids, and hydration
Heather C. Allen, Nadia N. Casillas-Ituarte, M. Roxana Sierra-Hernández, Xiangke Chen and Cheng Y. Tang,
Phys. Chem. Chem. Phys., 2009, 11, 5538
DOI: 10.1039/b901209e
Communications
Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations
Akihide Kuwabara, Reidar Haugsrud, Svein Stølen and Truls Norby,
Phys. Chem. Chem. Phys., 2009, 11, 5550
DOI: 10.1039/b813881h
The exploration of domain sizes and orientation directions in ordered assembled nanoparticles with electron Moiré fringes
Satoshi Kishimoto and Yusuke Yamauchi,
Phys. Chem. Chem. Phys., 2009, 11, 5554
DOI: 10.1039/b903052b
Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms
Helen Van Aggelen, Patrick Bultinck, Brecht Verstichel, Dimitri Van Neck and Paul W. Ayers,
Phys. Chem. Chem. Phys., 2009, 11, 5558
DOI: 10.1039/b907624g
Papers
Coping with the anisotropy in the analytical representation of an ab initio potential energy surface for the Cl2 dimer
M. H. Karimi-Jafari, Mitra Ashouri and Azadeh Yeganeh-Jabri,
Phys. Chem. Chem. Phys., 2009, 11, 5561
DOI: 10.1039/b900847k
Band gap effect on the photocatalytic activity of supramolecular structures obtained by entrapping photosensitizers in different inorganic supports
Bogdan Cojocaru, 
tefan Nea
u, Vasile I. Pârvulescu, Karifala Dumbuya, Hans-Peter Steinrück, J. Michael Gottfried, Carmela Aprile, Hermenegildo Garcia and J. C. Scaiano,
Phys. Chem. Chem. Phys., 2009, 11, 5569
DOI: 10.1039/b902348h
Reduction of protons assisted by a hexanuclear nickel thiolate metallacrown: protonation and electrocatalytic dihydrogen evolution
Raja Angamuthu and Elisabeth Bouwman,
Phys. Chem. Chem. Phys., 2009, 11, 5578
DOI: 10.1039/b904932k
Molecular dynamics simulation of the electrochemical interface between a graphite surface and the ionic liquid [BMIM][PF6]
Sergey A. Kislenko, Igor S. Samoylov and Ravil H. Amirov,
Phys. Chem. Chem. Phys., 2009, 11, 5584
DOI: 10.1039/b823189c
Motion of single wandering diblock-macromolecules directed by a PTFE nano-fence: real time SFM observations
Marat O. Gallyamov, Shuhui Qin, Krzysztof Matyjaszewski, Alexei Khokhlov and Martin Möller,
Phys. Chem. Chem. Phys., 2009, 11, 5591
DOI: 10.1039/b819011a
A spectroscopic and DFT study of thiophene-substituted metalloporphyrins as dye-sensitized solar cell dyes
Samuel J. Lind, Keith C. Gordon, Sanjeev Gambhir and David L. Officer,
Phys. Chem. Chem. Phys., 2009, 11, 5598
DOI: 10.1039/b900988d
Thermal reversion of spirooxazine in ionic liquids containing the [NTf2]- anion
Simon Coleman, Robert Byrne, Stela Minkovska and Dermot Diamond,
Phys. Chem. Chem. Phys., 2009, 11, 5608
DOI: 10.1039/b901417a
The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms
Alejandro F. Maldonado and Gustavo A. Aucar,
Phys. Chem. Chem. Phys., 2009, 11, 5615
DOI: 10.1039/b820609k
Defect structure in lithium-doped polymer-derived SiCN ceramics characterized by Raman and electron paramagnetic resonance spectroscopy
Emre Erdem, Valentina Mass, Armin Gembus, Armin Schulz, Verena Liebau-Kunzmann, Claudia Fasel, Ralf Riedel and Rüdiger-A. Eichel,
Phys. Chem. Chem. Phys., 2009, 11, 5628
DOI: 10.1039/b822457a
The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation
Adrian R. Jaszewski, Rob Stranger and Ronald J. Pace,
Phys. Chem. Chem. Phys., 2009, 11, 5634
DOI: 10.1039/b900694j
Theoretical study of the gas-phase ozonolysis of 
-pinene (C10H16)
T. L. Nguyen, J. Peeters and L. Vereecken,
Phys. Chem. Chem. Phys., 2009, 11, 5643
DOI: 10.1039/b822984h
DFT 2H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments
Iker del Rosal, Torsten Gutmann, Laurent Maron, Franck Jolibois, Bruno Chaudret, Bernadeta Walaszek, Hans-Heinrich Limbach, Romuald Poteau and Gerd Buntkowsky,
Phys. Chem. Chem. Phys., 2009, 11, 5657
DOI: 10.1039/b822150b
Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation
Anna Makarowicz, Christine L. Bailey, Norbert Weiher, Erhard Kemnitz, Sven L. M. Schroeder, Sanghamitra Mukhopadhyay, Adrian Wander, Barry G. Searle and Nicholas M. Harrison,
Phys. Chem. Chem. Phys., 2009, 11, 5664
DOI: 10.1039/b821484k
Electrochemistry of poly(3,4-ethylenedioxythiophene)-polyaniline/Prussian blue electrochromic devices containing an ionic liquid based gel electrolyte film
Melepurath Deepa, Arvind Awadhia and Shweta Bhandari,
Phys. Chem. Chem. Phys., 2009, 11, 5674
DOI: 10.1039/b900091g
Electron energy loss spectroscopy and anion formation in gas phase coronene
Robert Abouaf and Sergio Díaz-Tendero,
Phys. Chem. Chem. Phys., 2009, 11, 5686
DOI: 10.1039/b904614c
Hydrogen-induced mitigation of O on Ru(10
0): a density-functional study
I. N. Yakovkin,
Phys. Chem. Chem. Phys., 2009, 11, 5695
DOI: 10.1039/b903099a
Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies
Ying Li, Yong-Jun Liu, Di Wu and Zhi-Ru Li,
Phys. Chem. Chem. Phys., 2009, 11, 5703
DOI: 10.1039/b901333d
Divalent carbon atom as the proton acceptor in hydrogen bonding
Miros
aw Jabo
ski and Marcin Palusiak,
Phys. Chem. Chem. Phys., 2009, 11, 5711
DOI: 10.1039/b901968e
Frequency of negative differential resistance electrochemical oscillators: theory and experiments
István Z. Kiss, Lindsey N. Pelster, Mahesh Wickramasinghe and Gregory S. Yablonsky,
Phys. Chem. Chem. Phys., 2009, 11, 5720
DOI: 10.1039/b904650j
Photoabsorption measurements and theoretical calculations of the electronic state spectroscopy of propionic, butyric, and valeric acids
A. Vicente, R. Antunes, D. Almeida, I. J. A. Franco, S. V. Hoffmann, N. J. Mason, S. Eden, D. Duflot, S. Canneaux, J. Delwiche, M.-J. Hubin-Franskin and P. Limão-Vieira,
Phys. Chem. Chem. Phys., 2009, 11, 5729
DOI: 10.1039/b823500g
The electronic structure and ionic diffusion of nanoscale LiTiO2 anatase
W. J. H. Borghols, D. Lützenkirchen-Hecht, U. Haake, E. R. H. van Eck, F. M. Mulder and M. Wagemaker,
Phys. Chem. Chem. Phys., 2009, 11, 5742
DOI: 10.1039/b823142g
Ice growth in supercooled solutions of a biological 
antifreeze
, AFGP 1–5: an explanation in terms of adsorption rate for the concentration dependence of the freezing point
C. A. Knight and A. L. DeVries,
Phys. Chem. Chem. Phys., 2009, 11, 5749
DOI: 10.1039/b821256b
Surface photochemistry: alloxazine within nanochannels of Na+ and H+ ZSM-5 zeolites
L. F. Vieira Ferreira, A. I. Costa, I. Ferreira Machado, A. M. Botelho do Rego, E. Sikorska and M. Sikorski,
Phys. Chem. Chem. Phys., 2009, 11, 5762
DOI: 10.1039/b903013a
Preparation, structure, and stability of Pt and Pd monolayer modified Pd and Pt electrocatalysts
P. P. Wells, E. M. Crabb, C. R. King, R. Wiltshire, B. Billsborrow, D. Thompsett and A. E. Russell,
Phys. Chem. Chem. Phys., 2009, 11, 5773
DOI: 10.1039/b823504j
EPR spectroscopic investigation of radical-induced degradation of partially fluorinated aromatic model compounds for fuel cell membranes
Frank Schönberger, Jochen Kerres, Herbert Dilger and Emil Roduner,
Phys. Chem. Chem. Phys., 2009, 11, 5782
DOI: 10.1039/b817070c
Density functional study of aurophilic interaction in [X(AuPH3)2+]2 (X = F, Cl, Br, I)
Hua Fang, Xiao-Gang Zhang and Shu-Guang Wang,
Phys. Chem. Chem. Phys., 2009, 11, 5796
DOI: 10.1039/b821546d
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree–Fock/Kohn–Sham energy
Branislav Jansík, Stinne Høst, Mikael P. Johansson, Jeppe Olsen, Poul Jørgensen and Trygve Helgaker,
Phys. Chem. Chem. Phys., 2009, 11, 5805
DOI: 10.1039/b901987a
Adsorption dynamics of H2 on Pd(100) from first principles
A. Lozano, A. Gross and H. F. Busnengo,
Phys. Chem. Chem. Phys., 2009, 11, 5814
DOI: 10.1039/b905432b
Direct spectroscopic detection of framework-incorporated vanadium in mesoporous silica materials
Sepideh Zamani, Vera Meynen, Alina-Mihaela Hanu, Myrjam Mertens, Eveline Popovici, Sabine Van Doorslaer and Pegie Cool,
Phys. Chem. Chem. Phys., 2009, 11, 5823
DOI: 10.1039/b819442b
Adsorption of cyanodiacetylene on ice: a periodic approach
Frédéric Labat and Claude Pouchan,
Phys. Chem. Chem. Phys., 2009, 11, 5833
DOI: 10.1039/b817809g
Infrared spectroscopy of 
forbidden
peptide sequences
Timothy D. Vaden, Sally A. N. Gowers and Lavina C. Snoek,
Phys. Chem. Chem. Phys., 2009, 11, 5843
DOI: 10.1039/b903039e
Back cover
Phys. Chem. Chem. Phys., 2009, 11, 5851
DOI: 10.1039/b910956k
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