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Contents list for Physical Chemistry Chemical Physics, issue 39, 2008
Front cover
Phys. Chem. Chem. Phys., 2008, 10, 5929
DOI: 10.1039/b816277h
Contents and Chemical Science
Phys. Chem. Chem. Phys., 2008, 10, 5931
DOI: 10.1039/b816278f
Perspective
Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter
David L. Cheung and Alessandro Troisi,
Phys. Chem. Chem. Phys., 2008, 10, 5941
DOI: 10.1039/b807750a
A new modelling approach of charge transport in organic materials is emerging from the alliance between the quantum chemical and soft-matter modelling methods.
Communications
Raman spectroscopic evidence for the most stable water/ethanol dimer and for the negative mixing energy in cold water/ethanol trimers
Marija Nedi
, Tobias N. Wassermann, Zhifeng Xue, Philipp Zielke and Martin A. Suhm,
Phys. Chem. Chem. Phys., 2008, 10, 5953
DOI: 10.1039/b811154e
The most stable ethanol–water dimer and the mixed trimers are characterized spectroscopically for the first time, revealing conformational preferences and a negative mixing enthalpy already at the cluster level.
Generation and detection of the cyclohexadienyl radical in phosphonium ionic liquids
J. M. Lauzon, D. J. Arseneau, J. C. Brodovitch, J. A. C. Clyburne, P. Cormier, B. McCollum and K. Ghandi,
Phys. Chem. Chem. Phys., 2008, 10, 5957
DOI: 10.1039/b804800b
The first detection of a muoniated free radical in ionic liquids is reported. A dramatic increase in radical formation in the ionic liquid over that observed in molecular solvents is reported.
Multiresolution stochastic simulations of reaction–diffusion processes
Basil Bayati, Philippe Chatelain and Petros Koumoutsakos,
Phys. Chem. Chem. Phys., 2008, 10, 5963
DOI: 10.1039/b810795e
A multiresolution stochastic simulation method is presented and applied to a nonlinear chemical system that exhibits wave propagation.
Papers
Prediction of non-ideal behavior of polarity/polarizability scales of solvent mixtures by integration of a novel COSMO-RS molecular descriptor and neural networks
José Palomar, José S. Torrecilla, Jesús Lemus, Víctor R. Ferro and Francisco Rodríguez,
Phys. Chem. Chem. Phys., 2008, 10, 5967
DOI: 10.1039/b807617k
For the first time, the non-ideal behaviour of polarity/polarizability empirical scales of solvent mixtures are theoretically predicted by neural networks in basis of a new quantum-chemical descriptor derived form COSMO-RS methodology.
Difference for SO2 and CO2 in TGML ionic liquids: a theoretical investigation
Yong Wang, Congmin Wang, Liqun Zhang and Haoran Li,
Phys. Chem. Chem. Phys., 2008, 10, 5976
DOI: 10.1039/b806747c
The QM results give us a deeper understanding about the factors that govern the high solubility of SO2 in TMGL.
Effect of palladium on the reducibility of Mn based materials: correlation with methane oxidation activity
A. Baylet, S. Royer, C. Labrugère, H. Valencia, P. Marécot, J. M. Tatibouët and D. Duprez,
Phys. Chem. Chem. Phys., 2008, 10, 5983
DOI: 10.1039/b808289h
Pd reoxidation under lean conditions for Pd/Al2O3 and Pd/Mn-hexaaluminate catalysts.
The intermolecular potential in NO–N2 and (NO–N2)+ systems: implications for the neutralization of ionic molecular aggregates
Massimiliano Bartolomei, David Cappelletti, Giulia de Petris, Marc Moix Teixidor, Fernando Pirani, Marzio Rosi and Franco Vecchiocattivi,
Phys. Chem. Chem. Phys., 2008, 10, 5993
DOI: 10.1039/b808200f
The non-covalent interaction potential in neutral and ionic (NO
N2) aggregates has been characterized by theoretical considerations and scattering experiments.
A molecular dynamics study of the effects of the inclusion of dopants on ablation in polymethyl methacrylate
Patrick F. Conforti, Manish Prasad and Barbara J. Garrison,
Phys. Chem. Chem. Phys., 2008, 10, 6002
DOI: 10.1039/b807841f
The effects of the excitation of different distributions of dopant particles on the ablation plume in polymethyl methacrylate.
A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics
Ye Xu, Rachel B. Getman, William A. Shelton and William F. Schneider,
Phys. Chem. Chem. Phys., 2008, 10, 6009
DOI: 10.1039/b805179h
Reactivity of Ptx for CO/NO oxidation is size-dependent and different from bulk Pt, and may favor an O2 reaction channel.
Complexes of HNO3 and NO3- with NO2 and N2O4, and their potential role in atmospheric HONO formation
Michael A. Kamboures, Jonathan D. Raff, Yifat Miller, Leon F. Phillips, Barbara J. Finlayson-Pitts and R. Benny Gerber,
Phys. Chem. Chem. Phys., 2008, 10, 6019
DOI: 10.1039/b805330h
Photoinduced formation of HONO via hydrogen atom transfer within the surface-bound (HNO3)·(N2O4) complex.
Segmental order parameters in a nonionic surfactant lamellar phase studied with 1H–13C solid-state NMR
Tiago Mendes Ferreira, Bruno Medronho, Rachel W. Martin and Daniel Topgaard,
Phys. Chem. Chem. Phys., 2008, 10, 6033
DOI: 10.1039/b807693f
The effect of temperature on the structure of a non-ionic surfactant lamellar phase was investigated using 2D solid-state NMR.
Melting and freezing of water in cylindrical silica nanopores
S. Jähnert, F. Vaca Chávez, G. E. Schaumann, A. Schreiber, M. Schönhoff and G. H. Findenegg,
Phys. Chem. Chem. Phys., 2008, 10, 6039
DOI: 10.1039/b809438c
A study of the limits of freezing and melting of H2O and D2O in the pores of MCM-41 with different pore sizes. Different transition temperatures are observed by DSC and NMR and explanations for the experimental findings are proposed.
Coadsorbed H and CO interaction on platinum
Tanglaw Roman, Hiroshi Nakanishi and Hideaki Kasai,
Phys. Chem. Chem. Phys., 2008, 10, 6052
DOI: 10.1039/b806186f
The repulsion extent, adsorption behavior and mobility of hydrogen close to a Pt-adsorbed CO are elucidated using ab initio methods.
Anhydrous proton-conducting properties of triazole–phosphonic acid copolymers: a combined study with MAS NMR
Sevim Ü. Çelik, Ümit Akbey, Robert Graf, Ayhan Bozkurt and Hans W. Spiess,
Phys. Chem. Chem. Phys., 2008, 10, 6058
DOI: 10.1039/b807659f
The complex hydrogen bonds in new proton conductors containing triazole and phosphonic acid units are elucidated by two-dimensional 1H MAS NMR.
Back cover
Phys. Chem. Chem. Phys., 2008, 10, 6067
DOI: 10.1039/b816279b
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