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Contents list for Physical Chemistry Chemical Physics, issue 47, 2008
Front cover
Phys. Chem. Chem. Phys., 2008, 10, 7049
DOI: 10.1039/b820249b
Inside front cover
Phys. Chem. Chem. Phys., 2008, 10, 7050
DOI: 10.1039/b820250h
Contents and Chemical Science
Phys. Chem. Chem. Phys., 2008, 10, 7051
DOI: 10.1039/b820251f
Perspective
Optimizing intermittent reaction paths
O. Bénichou, C. Loverdo, M. Moreau and R. Voituriez,
Phys. Chem. Chem. Phys., 2008, 10, 7059
DOI: 10.1039/b811447c
This paper shows that intermittent reaction paths, widely observed in biochemistry, permit to significantly increase, and even optimize, reaction rates.
Communication
Towards understanding the sign preference in binary atmospheric nucleation
Alexey B. Nadykto, Fangqun Yu and Jason Herb,
Phys. Chem. Chem. Phys., 2008, 10, 7073
DOI: 10.1039/b807415a
A role of the ion sign in binary atmospheric nucleation has been investigated using quantum methods and controversies over the sign preference have been largely resolved.
Papers
Molecular recognition of a fluoride anion receptor: the importance of C–H (N–H)
F- and 
electropositive field space
F- interactions
Shihai Yan, Seung Joo Cho, Sang Joo Lee, Sunwoo Kang, Kyungsoo Paek and Jin Yong Lee,
Phys. Chem. Chem. Phys., 2008, 10, 7079
DOI: 10.1039/b805821k
Host molecules effectively prefer to recognize F- ion rather than H2O through the upper rim, utilizing strong C–H (N–H)F- and electropositive field spaceF- interactions.
Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks
Ana Martín-Calvo, Elena García-Pérez, Juan Manuel Castillo and Sofia Calero,
Phys. Chem. Chem. Phys., 2008, 10, 7085
DOI: 10.1039/b807470d
Monte Carlo simulations were used to study the adsorption and separation of methane, ethane, propane, nitrogen and carbon dioxide in MOFs.
The identification of hydroxyl groups on ZnO nanoparticles by infrared spectroscopy
Heshmat Noei, Hengshan Qiu, Yuemin Wang, Elke Löffler, Christof Wöll and Martin Muhler,
Phys. Chem. Chem. Phys., 2008, 10, 7092
DOI: 10.1039/b811029h
Hydroxyl groups formed on ZnO nanoparticles are clearly identified according to the vibrational data obtained from single-crystal surfaces.
Incoherent broadband cavity-enhanced total internal reflection spectroscopy of surface-adsorbed metallo-porphyrins
Albert A. Ruth and Kieran T. Lynch,
Phys. Chem. Chem. Phys., 2008, 10, 7098
DOI: 10.1039/b809591d
Incoherent broadband cavity-enhanced total internal reflection spectroscopy of surface-adsorbed metallo-porphyrins.
Transferable local pseudopotentials for magnesium, aluminum and silicon
Chen Huang and Emily A. Carter,
Phys. Chem. Chem. Phys., 2008, 10, 7109
DOI: 10.1039/b810407g
Local pseudopotentials derived from bulk crystal densities exhibit good transferability, as shown here for stacking fault energies in Al.
Generation of the organo-rare gas dications HCCRg2+ (Rg = Ar and Kr) in the reaction of acetylene dications with rare gases
Daniela Ascenzi, Paolo Tosi, Jana Roithová, Claire L. Ricketts, Detlef Schröder, Jessica F. Lockyear, Michael A. Parkes and Stephen D. Price,
Phys. Chem. Chem. Phys., 2008, 10, 7121
DOI: 10.1039/b810398d
The novel organo-rare gas dications HCCAr2+ and HCCKr2+ have been prepared using mass-selected doubly ionized acetylene as a superelectrophilic reagent in collisions with rare gases.
Multifrequency EPR analysis of the positive polaron in I2-doped poly(3-hexylthiophene) and in poly[2-methoxy-5-(3,7-dimethyloctyloxy)]-1,4-phenylenevinylene
Aránzazu Aguirre, Peter Gast, Sergey Orlinskii, Ikuko Akimoto, Edgar J. J. Groenen, Hassane El Mkami, Etienne Goovaerts and Sabine Van Doorslaer,
Phys. Chem. Chem. Phys., 2008, 10, 7129
DOI: 10.1039/b811419f
Detailed analysis of the electronic state and the delocalization of the polaron in the I2-doped polymers MDMO-PPV and P3HT
Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach
Ahmed M. El-Nahas, John M. Simmie, Maria V. Navarro, Joseph W. Bozzelli, Gráinne Black and Henry J. Curran,
Phys. Chem. Chem. Phys., 2008, 10, 7139
DOI: 10.1039/b810853f
Thermochemical and kinetic parameters of the isomerisation and decomposition of acetonylperoxy radical are determined using CBS-QB3 ab initio calculations and canonical variational transition state theory.
Evaporation of sessile water/ethanol drops in a controlled environment
Chuanjun Liu, Elmar Bonaccurso and Hans-Jürgen Butt,
Phys. Chem. Chem. Phys., 2008, 10, 7150
DOI: 10.1039/b808258h
Evolution in time of the contact angle of an evaporating drop of a mixture of ethanol and water: three modes of evaporation.
Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion
Stefan Taubert, Michal Straka, Teemu O. Pennanen, Dage Sundholm and Juha Vaara,
Phys. Chem. Chem. Phys., 2008, 10, 7158
DOI: 10.1039/b811032h
Rapidly flipping deshielded carbon dimer inside Sc3C2@C80 causes a very dynamical molecular structure and averaging of magnetic properties.
Hydrophobic interactions between water and pre-adsorbed D on the stepped Pt(533) surface
Maria J. T. C. van der Niet, Isja Dominicus, Marc T. M. Koper and Ludo B. F. Juurlink,
Phys. Chem. Chem. Phys., 2008, 10, 7169
DOI: 10.1039/b809652j
Adsorbing increasing amounts of D2 before H2O on Pt(533) removes step-induced stabilization of water and induces ASW growth near saturation.
Reversible hydration and dehydration of polyanionic brushes bearing carboxylate, phosphate and sulfonate side groups: a comparative AFM study
Zhilu Liu, Jianxi Liu, Haiyuan Hu, Bo Yu, Miao Chen and Feng Zhou,
Phys. Chem. Chem. Phys., 2008, 10, 7180
DOI: 10.1039/b812277f
The reversible swelling/collapse transition of three anionic polymer brushes bearing carboxylate, phosphate and sulfonate side groups and the mechanical properties was systematically studied via load dependent solution AFM measurement.
Back matter
Phys. Chem. Chem. Phys., 2008, 10, 7186
DOI: 10.1039/b820252b
Back cover
Phys. Chem. Chem. Phys., 2008, 10, 7187
DOI: 10.1039/b820253m
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