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Contents list for Physical Chemistry Chemical Physics, issue 35, 2008
Front cover
Phys. Chem. Chem. Phys., 2008, 10, 5321
DOI: 10.1039/b814106c
Contents and Chemical Science
Phys. Chem. Chem. Phys., 2008, 10, 5323
DOI: 10.1039/b814107j
Perspective
Structure and function of oxide nanostructures: catalytic consequences of size and composition
Josef Macht and Enrique Iglesia,
Phys. Chem. Chem. Phys., 2008, 10, 5331
DOI: 10.1039/b805251d
The function of oxide domains in oxidation and acid catalysis depends on their composition and size, because both influence their electronic properties. Low-energy unoccupied states favor higher oxidation turnover rates and higher densities of acid sites formed via reduction of oxide domains. Theoretical and mechanistic studies of polyoxometalate acid clusters showed how composition and deprotonation enthalpy determine transition state energies.
Communications
A ground-state-directed optimization scheme for the Kohn–Sham energy
Stinne Høst, Branislav Jansík, Jeppe Olsen, Poul Jørgensen, Simen Reine and Trygve Helgaker,
Phys. Chem. Chem. Phys., 2008, 10, 5344
DOI: 10.1039/b807639a
The standard SCF optimization scheme fails in a surprisingly large number of cases—in particular, for large molecular systems.
Spectroscopic evidence of thermally induced metamorphosis in ethenylene-bridged periodic mesoporous organosilicas
Carl Vercaemst, James T. A. Jones, Yaroslav Z. Khimyak, José C. Martins, Francis Verpoort and Pascal Van Der Voort,
Phys. Chem. Chem. Phys., 2008, 10, 5349
DOI: 10.1039/b808630n
Ethenylene-bridged PMOs display thermally induced metamorphosis in the pore walls. The ethenylene-bridges are cleaved whereby dangling vinyl functions and siloxane bridges are generated.
Papers
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
André Severo Pereira Gomes, Christoph R. Jacob and Lucas Visscher,
Phys. Chem. Chem. Phys., 2008, 10, 5353
DOI: 10.1039/b805739g
An efficient ab initio embedding scheme for calculating localized excitations in large systems is presented and applied to solvated acetone and Cs2U(Np)O2Cl4.
Theoretical study on oligothiophene N-succinimidyl esters: size and push–pull effects
M. Piacenza, M. Zambianchi, G. Barbarella, G. Gigli and F. Della Sala,
Phys. Chem. Chem. Phys., 2008, 10, 5363
DOI: 10.1039/b803963a
The excitation energies of donor–acceptor substituted oligothiophenes are computed using TD-DFT and RI-CC2 approaches and compared with experimental spectra.
The intermolecular potentials of the O2–O2 dimer: a detailed ab initio study of the energy splittings for the three lowest multiplet states
Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Estela Carmona-Novillo and Ramón Hernández-Lamoneda,
Phys. Chem. Chem. Phys., 2008, 10, 5374
DOI: 10.1039/b803555e
High level ab initio quantum chemical calculations are presented on the singlet–quintet and triplet–quintet splittings which can be used together with the quintet PES to generate the singlet and the triplet PESs.
The o-, m-, and p-benzyne radical cations: a theoretical study
Hua Li and Ming-Bao Huang,
Phys. Chem. Chem. Phys., 2008, 10, 5381
DOI: 10.1039/b805938a
The ground states of the o-, m-, and p-benzyne radical cations predicted by the CASPT2 calculations.
Quantum algorithm for obtaining the energy spectrum of molecular systems
Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik and Mark R. Hoffmann,
Phys. Chem. Chem. Phys., 2008, 10, 5388
DOI: 10.1039/b804804e
A quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field wave function.
Structure, spectrum and decomposition of the doubly charged ion C2N2++
M. Hochlaf and J. H. D. Eland,
Phys. Chem. Chem. Phys., 2008, 10, 5394
DOI: 10.1039/b807636g
An experimental (time of flight photoelectron-photoelectron coincidence technique) and theoretical study ab initio calculations of the fragmentation of the cyanogen dication.
Experimental and theoretical study of the electronic spectrum of BeAl
Jeremy M. Merritt, Vladimir E. Bondybey and Michael C. Heaven,
Phys. Chem. Chem. Phys., 2008, 10, 5403
DOI: 10.1039/b806879h
Potential energy curves for the ground state and a double minimum excited state of BeAl. The dotted lines indicate the observed vibrational levels.
The observation of high order overtones and combinations in the SERRS spectra of a perylene dye spin coated onto silver island films
Joel C. Rubim and Ricardo F. Aroca,
Phys. Chem. Chem. Phys., 2008, 10, 5412
DOI: 10.1039/b804950e
The intensity of high harmonics and the background observed in the SERRS spectra of the bis(4-chlorbenzylimido)perylene (CLPTCD), spin-coated onto silver nanostructures are discussed.
Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential
Franck Thibault, Benoît Corretja, Alexandra Viel, Dionisio Bermejo, Raúl Z. Martínez and Béatrice Bussery-Honvault,
Phys. Chem. Chem. Phys., 2008, 10, 5419
DOI: 10.1039/b804306j
Pressure broadening coefficients, calculated on an ab initio PES, compare well with experiments performed on the 
2 band of C2H2.
Angular dependence of rotational and vibrational energies of product CO2 in CO oxidation on Pd(110)
Toshiro Yamanaka,
Phys. Chem. Chem. Phys., 2008, 10, 5429
DOI: 10.1039/b805218b
Angular dependence of the internal energies of product CO2 in CO oxidation on Pd(110) surfaces indicates that the orientations of the transition states change when the surface reconstructs into a missing-row structure.
A multi-scale method for the calculation of charge transfer rates through the 
-stack of DNA: application to DNA dynamics
David 
eha, William Barford and Sarah Harris,
Phys. Chem. Chem. Phys., 2008, 10, 5436
DOI: 10.1039/b719619a
We have developed a new computational model using a hybrid quantum-classical approach for the simulation of charge transfer through DNA and the effect of thermal fluctuations on charge transport rates.
Hydrogen dissociative chemisorption and desorption on saturated subnano palladium clusters (Pdn, n = 2–9)
Chenggang Zhou, Shujuan Yao, Jinping Wu, Robert C. Forrey, Liang Chen, Akitomo Tachibana and Hansong Cheng,
Phys. Chem. Chem. Phys., 2008, 10, 5445
DOI: 10.1039/b804877k
The sequential dissociative chemisorption of H2 molecule on Pd6 clusters.
Freeze–thaw behaviour of aqueous glucose solutions—the crystallisation of cubic ice
Pariya Thanatuksorn, Kazuhito Kajiwara, Norio Murase and Felix Franks,
Phys. Chem. Chem. Phys., 2008, 10, 5452
DOI: 10.1039/b802042f
This study has provided evidence that ice-1c can be formed directly in the bulk water phase of a vitrified solution and the transition 1c 
1h was observed during warming.
A theoretical study of conformational aspects and energy transfer between terthiophene and quinquethiophene in perhydrotriphenylene inclusion compounds
Sergio O. Vásquez,
Phys. Chem. Chem. Phys., 2008, 10, 5459
DOI: 10.1039/b805084h
Conformational and excited states calculations of a supramolecular (PHTP:T3,T5) system show very directional and narrow windows for T3 T5 energy transfer processes.
A kinetic model for photoswitching of magnetism in the high spin molecule [Mo(IV)(CN)2(CN–Cu(II)(tren))6](ClO4)8
Rajamani Raghunathan, S. Ramasesha, Corine Mathonière and Valérie Marvaud,
Phys. Chem. Chem. Phys., 2008, 10, 5469
DOI: 10.1039/b803395a
Photomagnetism in MoCu6 is due to internal conversion of dipole excited S = 3 state to a geometry relaxed metastable S = 3 state.
Back cover
Phys. Chem. Chem. Phys., 2008, 10, 5475
DOI: 10.1039/b814108h
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